Propaneperoxoic acid, 2,2-dimethyl-, 1,1-dimethylethyl ester (CED0189183)

Record Information
Version1.0
Creation Date2016-05-19 04:53:13 UTC
Update Date2026-08-25 15:12:41 UTC
Accession NumberCHEM015528
Identification
Common NamePropaneperoxoic acid, 2,2-dimethyl-, 1,1-dimethylethyl ester
ClassSmall Molecule
Description
Propaneperoxoic acid, 2,2-dimethyl-, 1,1-dimethylethyl ester belongs to the peroxycarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. This compound has the chemical formula C9H18O3 and an average molecular weight of 174.24 g/mol. In industrial applications, the substance serves as a catalyst, a chemical reaction regulator, and a hardener. It is found in or released from nine recorded sources. These sources include household cleaning and consumer products, specifically bleaching agents, and food, food processing and cookware, specifically processing meats. It is also associated with drinking water and water supply. Furthermore, it is found in building and construction materials such as sunshades awnings or outside screens, as well as electrical and electronic equipment, including power cables, coils, auxiliary devices, and antennas. The recorded route of exposure for this compound is oral.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
Tert-butyl peroxypivalic acidGenerator
Chemical FormulaC9H18O3
Average Molecular Mass174.240 g/mol
Monoisotopic Mass174.126 g/mol
CAS Registry Number927-07-1
IUPAC Nametert-butyl 2,2-dimethylpropaneperoxoate
Traditional Nametert-butyl 2,2-dimethylpropaneperoxoate
SMILESCC(C)(C)OOC(=O)C(C)(C)C
InChI IdentifierInChI=1S/C9H18O3/c1-8(2,3)7(10)11-12-9(4,5)6/h1-6H3
InChI KeyOPQYOFWUFGEMRZ-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 Solubility0.99 g/LALOGPS
logP3.08ALOGPS
logP2.93ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity46.27 m³·mol⁻¹ChemAxon
Polarizability19.5 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 Spectrumsplash10-004i-6900000000-e4168a4b6964a1c10c45Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052r-9200000000-a31c3b8d0e331c5c2c67Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9000000000-3db9ce0199a03cf6c758Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0900000000-68f07349fdb439c575e9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-1900000000-c4997029690d580c0173Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-06dr-7900000000-989d6d159b539a96ce8dNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2713.0Log mg/kg[1500:4800]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
115Drinking waterDrinking water & water supplyNot Available
501Sunshades Awnings Or Outside ScreensBuilding & ConstructionNot Available
502Sunshades Awnings Or Outside ScreensBuilding & ConstructionNot Available
506AntennasElectrical & Electronic EquipmentNot Available
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
508CoilsElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
552Processing MeatsFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
578Making CigarsIndustrial manufacturing & chemical processingNot Available
579Manufacture Of Iron Or SteelIndustrial manufacturing & chemical processingNot Available
585Canoes And KayaksMarine, shipping & aquacultureNot Available
609AftershavePersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
630ToysRecreation & sports surfacesNot Available
643HeadwearTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
653SewingTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureGlyceraldehyde-3-phosphate dehydrogenaseP46406Oryctolagus cuniculusPredicted (SEA)0.0778492
Cathepsin G structureClick to view 3D structureCathepsin GP08311HumansPredicted (SEA)1952.77
Click to view 3D structureMuscarinic acetylcholine receptor M2P10980Rattus norvegicusPredicted (SEA)3475.58
Neutrophil elastase structureClick to view 3D structureNeutrophil elastaseP08246HumansPredicted (SEA)3948.2
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)7105.69
Click to view 3D structureFatty acid-binding protein, liverP02692Rattus norvegicusPredicted (SEA)701.032
Click to view 3D structureMuscarinic acetylcholine receptor M1Q8WMX0Bos taurusPredicted (SEA)1266.68
Click to view 3D structureChymotrypsin-like elastase family member 2AP08419Sus scrofaPredicted (SEA)1724.91
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)7335.65
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)7156.37
Click to view 3D structurePancreatic alpha-amylaseP00689Rattus norvegicusPredicted (SEA)505.709
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)7083.73
Myeloblastin structureClick to view 3D structureMyeloblastinP24158HumansPredicted (SEA)535.992
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)6681.8
Cathepsin S structureClick to view 3D structureCathepsin SP25774HumansPredicted (SEA)6348.76
Cathepsin K structureClick to view 3D structureCathepsin KP43235HumansPredicted (SEA)6208.24
Click to view 3D structureChymotrypsinogen BP17538HumansPredicted (SEA)3497.06
Click to view 3D structureMuscarinic acetylcholine receptor M1P08482Rattus norvegicusPredicted (SEA)5879.17
Click to view 3D structureGlutathione S-transferase theta-1Q01579Rattus norvegicusPredicted (SEA)810.177
Cathepsin B structureClick to view 3D structureCathepsin BP07858HumansPredicted (SEA)6620.38
Click to view 3D structureMuscarinic acetylcholine receptor M3P08483Rattus norvegicusPredicted (SEA)4631.95
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)6333.89
Protein kinase C delta type structureClick to view 3D structureProtein kinase C delta typeQ05655HumansPredicted (SEA)7584.77
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)6620.22
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)6918.15
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 ID61238
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References