Propaneperoxoic acid, 2-methyl-, 1,1-dimethylethyl ester (CED0135571)

Record Information
Version1.0
Creation Date2016-05-19 03:01:40 UTC
Update Date2026-08-24 17:14:08 UTC
SynCED IDCED0135571
Secondary Accession Numbers
  • CHEM009271
Identification
Common NamePropaneperoxoic acid, 2-methyl-, 1,1-dimethylethyl ester
ClassSmall Molecule
Description
Propaneperoxoic acid, 2-methyl-, 1,1-dimethylethyl ester (C8H16O3) is an organic compound with an average molecular weight of 160.21 g/mol. Propaneperoxoic acid, 2-methyl-, 1,1-dimethylethyl ester belongs to the peroxycarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. In industrial applications, this substance serves as a catalyst, a hardener, and a chemical reaction regulator. The compound is documented in 11 recorded sources. Within electrical and electronic equipment, it is found in antennas, coils, emergency protective devices, power cables, and gas filled discharge tubes with solid cathode, among three others. It is also identified in drinking water and water supply systems. Additionally, it is present in bleaching agents used in household cleaning and consumer products, as well as in food processing, specifically regarding the processing of meats. The recorded route of exposure for this compound is oral.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
Tert-butyl peroxyisobutyric acidGenerator
Chemical FormulaC8H16O3
Average Molecular Mass160.213 g/mol
Monoisotopic Mass160.110 g/mol
CAS Registry Number109-13-7
IUPAC Nametert-butyl 2-methylpropaneperoxoate
Traditional Nametert-butyl 2-methylpropaneperoxoate
SMILESCC(C)C(=O)OOC(C)(C)C
InChI IdentifierInChI=1S/C8H16O3/c1-6(2)7(9)10-11-8(3,4)5/h6H,1-5H3
InChI KeyPFBLRDXPNUJYJM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as peroxycarboxylic acids and derivatives. These are organic acids with the general formula OOC(R)=O (R = H, organyl group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassPeroxycarboxylic acids and derivatives
Direct ParentPeroxycarboxylic acids and derivatives
Alternative Parents
Substituents
  • Peroxycarboxylic acid or derivatives
  • Carboxylic acid salt
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.1 g/LALOGPS
logP2.65ALOGPS
logP2.37ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity41.77 m³·mol⁻¹ChemAxon
Polarizability17.66 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03dl-9600000000-46adcf5c50630ebe5ef1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0596-9100000000-2b3f4513b805264936f2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-63fd52143482792f2512Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-1900000000-69d8ef87df84c83758b5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ab9-9800000000-1c07cf87ebabd7ef6cdcNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-9100000000-4535418528030fbf844dNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2553.0 Log mg/kg [1400:4500]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementNot Available
CEDs000115Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.Drinking water & water supplyNot Available
CEDs000506Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.Electrical & Electronic EquipmentNot Available
CEDs000508Coils?Coils are components used in various electrical and electronic applications, such as transformers, inductors, and motors.Electrical & Electronic EquipmentNot Available
CEDs000511Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.Electrical & Electronic EquipmentNot Available
CEDs000519Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.Electrical & Electronic EquipmentNot Available
CEDs000520Emergency Protective Devices?Emergency protective devices, such as circuit breakers and surge protectors, are essential components in electrical systems designed to prevent damage from overcurrent and surges.Electrical & Electronic EquipmentNot Available
CEDs000521Fixed Capacitors And Their Manufacture?Fixed capacitors are passive electronic components used to store and release electrical energy, playing a critical role in various circuits.Electrical & Electronic EquipmentNot Available
CEDs000523Gas Filled Discharge Tubes With Solid Cathode?Gas Filled Discharge Tubes with Solid Cathodes are electrical components that facilitate the flow of current by ionizing gas within a sealed tube.Electrical & Electronic EquipmentNot Available
CEDs000524Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.Electrical & Electronic EquipmentNot Available
CEDs000529Power Cables?Power cables are used to transmit electrical energy and are typically composed of conductive materials, insulation, and protective coatings.Electrical & Electronic EquipmentNot Available
CEDs000530Radio Transmission Systems?Radio transmission systems utilize a variety of synthetic chemicals in their manufacturing and maintenance processes.Electrical & Electronic EquipmentNot Available
CEDs000533Sparking Plugs?Spark plugs are critical components in internal combustion engines, facilitating the ignition of fuel-air mixtures by generating a spark.Electrical & Electronic EquipmentNot Available
CEDs000538Thin Magnetic Films?Thin magnetic films are layers of magnetic material ranging from a few nanometers to several micrometers in thickness, commonly used in applications such as magnetic sensors, data storage devices, and electronic components.Electrical & Electronic EquipmentNot Available
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwareNot Available
CEDs000552Processing Meats?Processing meats can lead to synthetic chemical contamination primarily through the use of additives and preservatives.Food, food processing & cookwareNot Available
CEDs000555Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.Household cleaning & consumer productsNot Available
CEDs000561Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.Household cleaning & consumer productsNot Available
CEDs000563Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.Household cleaning & consumer productsNot Available
CEDs000569Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.Household cleaning & consumer productsNot Available
CEDs000579Manufacture Of Iron Or Steel?The manufacture of iron or steel involves various processes, including smelting, refining, and alloying, which can result in the release of synthetic chemicals and contaminants.Industrial manufacturing & chemical processingNot Available
CEDs000585Canoes And Kayaks?Canoes and kayaks, commonly used for recreational and transportation purposes, can contribute to synthetic chemical contamination primarily through the materials used in their construction and maintenance.Marine, shipping & aquacultureNot Available
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementNot Available
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementNot Available
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsNot Available
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsNot Available
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsNot Available
CEDs000615Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.Personal care & cosmeticsNot Available
CEDs000617Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.Personal care & cosmeticsNot Available
CEDs000618Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.Personal care & cosmeticsNot Available
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsNot Available
CEDs000642Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.Textiles, leather & furnishingsNot Available
CEDs000650Purses Luggage Hand Bags?Purses, luggage, and handbags are often manufactured using synthetic materials such as polyvinyl chloride (PVC), polyurethane, and various types of nylon.Textiles, leather & furnishingsNot Available
CEDs000653Sewing?Sewing processes often involve the use of various synthetic chemicals, which can become sources of contamination in the environment.Textiles, leather & furnishingsNot Available
CEDs000657Surface Finishing Of Leather?Surface finishing of leather often involves the use of various synthetic chemicals, including dyes, resins, and finishing agents.Textiles, leather & furnishingsNot Available
CEDs000662Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.Textiles, leather & furnishingsNot Available
CEDs000684Cements?Cements are a composite material primarily used as a binding agent in construction applications, formed by the calcination of limestone and clay minerals at high temperatures.Building & ConstructionNot Available
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionNot Available
CEDs000688Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.Building & ConstructionNot Available
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingNot Available
CEDs000698Jewellery?Jewellery production often involves the use of various synthetic chemicals during the extraction and processing of metals.Mining & metal processingNot Available
CEDs000734Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.Building & ConstructionNot Available
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructureNot Available
CEDs000738Cooling Circuit Water?Cooling circuit water is utilized in various industrial processes to absorb and dissipate heat generated during operations.Industrial manufacturing & chemical processingNot Available
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsNot Available
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsNot Available
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsNot Available
CEDs000742Leather Tanning?Leather tanning is a process that transforms raw animal hides into durable leather through the application of various chemicals, including chromium salts, aldehydes, and vegetable tannins.Textiles, leather & furnishingsNot Available
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Cathepsin K structureClick to view 3D structureCathepsin KP43235HumansPredicted (SEA)
Prediction Confidence Score
0.194
Applicability Domain
0.22 Low confidence
Statistical Significance
0.4079
Supporting Reference Compounds
129
E-value
3175.47
Papain structureClick to view 3D structurePapainP00784Carica papayaPredicted (SEA)
Prediction Confidence Score
0.188
Applicability Domain
0.22 Low confidence
Statistical Significance
0.1529
Supporting Reference Compounds
35
E-value
1190.08
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)
Prediction Confidence Score
0.187
Applicability Domain
0.212 Low confidence
Statistical Significance
0.8206
Supporting Reference Compounds
373
E-value
6388.54
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)
Prediction Confidence Score
0.185
Applicability Domain
0.212 Low confidence
Statistical Significance
0.77
Supporting Reference Compounds
297
E-value
5994.62
Succinyl-diaminopimelate desuccinylase structureClick to view 3D structureSuccinyl-diaminopimelate desuccinylaseP44514Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)Predicted (SEA)
Prediction Confidence Score
0.185
Applicability Domain
0.233 Low confidence
Statistical Significance
0.0022
Supporting Reference Compounds
2
E-value
16.9711
Glyceraldehyde-3-phosphate dehydrogenase structureClick to view 3D structureGlyceraldehyde-3-phosphate dehydrogenaseP46406Oryctolagus cuniculusPredicted (SEA)
Prediction Confidence Score
0.184
Applicability Domain
0.184 Low confidence
Statistical Significance
3.90e-04
Supporting Reference Compounds
1
E-value
3.03612
Click to view 3D structureMuscarinic acetylcholine receptor M2P10980Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.183
Applicability Domain
0.212 Low confidence
Statistical Significance
0.3719
Supporting Reference Compounds
98
E-value
2895.13
Cathepsin S structureClick to view 3D structureCathepsin SP25774HumansPredicted (SEA)
Prediction Confidence Score
0.182
Applicability Domain
0.2 Low confidence
Statistical Significance
0.619
Supporting Reference Compounds
141
E-value
4819.18
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)
Prediction Confidence Score
0.179
Applicability Domain
0.188 Low confidence
Statistical Significance
0.8937
Supporting Reference Compounds
385
E-value
6957.07
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)
Prediction Confidence Score
0.179
Applicability Domain
0.188 Low confidence
Statistical Significance
0.8538
Supporting Reference Compounds
310
E-value
6646.69
Click to view 3D structureProcathepsin LP25975Bos taurusPredicted (SEA)
Prediction Confidence Score
0.178
Applicability Domain
0.18 Low confidence
Statistical Significance
0.1336
Supporting Reference Compounds
12
E-value
1040.07
Cathepsin B structureClick to view 3D structureCathepsin BP07858HumansPredicted (SEA)
Prediction Confidence Score
0.178
Applicability Domain
0.2 Low confidence
Statistical Significance
0.6859
Supporting Reference Compounds
173
E-value
5339.37
Fatty acid-binding protein, liver structureClick to view 3D structureFatty acid-binding protein, liverP02692Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.177
Applicability Domain
0.225 Low confidence
Statistical Significance
0.0816
Supporting Reference Compounds
13
E-value
635.561
Click to view 3D structureMuscarinic acetylcholine receptor M1P08482Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.176
Applicability Domain
0.212 Low confidence
Statistical Significance
0.5882
Supporting Reference Compounds
109
E-value
4579.09
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P08483Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.176
Applicability Domain
0.212 Low confidence
Statistical Significance
0.3966
Supporting Reference Compounds
55
E-value
3087.81
Muscarinic acetylcholine receptor M5 structureClick to view 3D structureMuscarinic acetylcholine receptor M5P08912HumansPredicted (SEA)
Prediction Confidence Score
0.175
Applicability Domain
0.188 Low confidence
Statistical Significance
0.8545
Supporting Reference Compounds
266
E-value
6652.29
Protein kinase C alpha type structureClick to view 3D structureProtein kinase C alpha typeP17252HumansPredicted (SEA)
Prediction Confidence Score
0.175
Applicability Domain
0.196 Low confidence
Statistical Significance
0.8526
Supporting Reference Compounds
258
E-value
6637.5
Procathepsin L structureClick to view 3D structureProcathepsin LP07711HumansPredicted (SEA)
Prediction Confidence Score
0.174
Applicability Domain
0.188 Low confidence
Statistical Significance
0.7414
Supporting Reference Compounds
167
E-value
5771.43
Click to view 3D structureMuscarinic acetylcholine receptor M4P08485Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.173
Applicability Domain
0.212 Low confidence
Statistical Significance
0.435
Supporting Reference Compounds
38
E-value
3386.29
Click to view 3D structurePantothenate kinase, putativeQ8ILP4Plasmodium falciparum (isolate 3D7)Predicted (SEA)
Prediction Confidence Score
0.173
Applicability Domain
0.173 Low confidence
Statistical Significance
0.0941
Supporting Reference Compounds
1
E-value
732.95
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.173
Applicability Domain
0.194 Low confidence
Statistical Significance
0.7907
Supporting Reference Compounds
332
E-value
6155.23
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.173
Applicability Domain
0.194 Low confidence
Statistical Significance
0.8188
Supporting Reference Compounds
407
E-value
6374.68
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)
Prediction Confidence Score
0.17
Applicability Domain
0.194 Low confidence
Statistical Significance
0.893
Supporting Reference Compounds
400
E-value
6952.32
Click to view 3D structureAtrial natriuretic peptide receptor 3P41740Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.168
Applicability Domain
0.212 Low confidence
Statistical Significance
0.061
Supporting Reference Compounds
4
E-value
475.036
Click to view 3D structureMuscarinic acetylcholine receptor M1Q8WMX0Bos taurusPredicted (SEA)
Prediction Confidence Score
0.168
Applicability Domain
0.182 Low confidence
Statistical Significance
0.2148
Supporting Reference Compounds
18
E-value
1672.36
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID61023
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available