Decanedioic acid, methyl 1,2,2,6,6-pentamethyl-4-piperidinyl ester (CED0170739)

Record Information
Version1.0
Creation Date2016-05-19 04:46:29 UTC
Update Date2026-08-21 20:17:19 UTC
SynCED IDCED0170739
Secondary Accession Numbers
  • CHEM015233
Identification
Common NameDecanedioic acid, methyl 1,2,2,6,6-pentamethyl-4-piperidinyl ester
ClassSmall Molecule
Description
Decanedioic acid, methyl 1,2,2,6,6-pentamethyl-4-piperidinyl ester belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. This compound has the chemical formula C21H39NO4 and an average molecular weight of 369.55 g/mol. In industrial applications, it is utilized as a stabilizing agent and a UV stabilizer. The compound has been identified in two recorded sources: antennas within electrical and electronic equipment, and food contact materials used in food, food processing, and cookware. Recorded routes of exposure include oral, inhalation, and touch.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
1-Methyl 1,2,2,6,6-pentamethylpiperidin-4-yl decanedioic acidGenerator
Methyl 1,2,2,6,6-pentamethyl-4-piperidyl sebacic acidGenerator
Chemical FormulaC21H39NO4
Average Molecular Mass369.546 g/mol
Monoisotopic Mass369.288 g/mol
CAS Registry Number82919-37-7
IUPAC Name1-methyl 1,2,2,6,6-pentamethylpiperidin-4-yl decanedioate
Traditional Name1-methyl 1,2,2,6,6-pentamethylpiperidin-4-yl decanedioate
SMILESCOC(=O)CCCCCCCCC(=O)OC1CC(C)(C)N(C)C(C)(C)C1
InChI IdentifierInChI=1S/C21H39NO4/c1-20(2)15-17(16-21(3,4)22(20)5)26-19(24)14-12-10-8-7-9-11-13-18(23)25-6/h17H,7-16H2,1-6H3
InChI KeyOTCWVYFQGYOYJO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid methyl esters
Alternative Parents
Substituents
  • Fatty acid methyl ester
  • Dicarboxylic acid or derivatives
  • Piperidine
  • Methyl ester
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Tertiary amine
  • Tertiary aliphatic amine
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Azacycle
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Amine
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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 Solubility0.017 g/LALOGPS
logP5.24ALOGPS
logP3.98ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)9.86ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area55.84 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity104.25 m³·mol⁻¹ChemAxon
Polarizability44.64 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00dr-0509000000-11243ae95f2d23f3db9bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0fk9-2901000000-c277301b693a283db2c2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0079-9400000000-34d1dd333846300ba354Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01b9-0409000000-58a5ca53f099f76bbf2eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00xr-0903000000-8c133eb509108aa2c248Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0g4i-4900000000-0d324b9f1a8c6952b4c2Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2530.0 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 EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000494Food contact materials?Food contact materials refer to substances and products that are intended to come into contact with food during processing, packaging, or preparation.Food, food processing & cookwareNot 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 EquipmentPubChem
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 EquipmentPubChem
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 EquipmentPubChem
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 EquipmentPubChem
CEDs000582Aircraft Carriers?Aircraft carriers are large naval vessels that serve as floating airbases, equipped with various systems that utilize synthetic chemicals.Marine, shipping & aquaculturePubChem
CEDs000592Marine Propulsion Or Steering?Marine propulsion and steering systems often rely on various synthetic chemicals, including lubricants, fuels, and hydraulic fluids.Marine, shipping & aquaculturePubChem
CEDs000630Toys?Toys, particularly those made from synthetic materials such as plastics, can be a source of chemical contamination due to the presence of various additives and compounds used in their production.Recreation & sports surfacesPubChem
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
CEDs000643Headwear?Headwear made from synthetic materials often incorporates chemicals used in the manufacturing and finishing processes, such as dyes, flame retardants, and water repellents.Textiles, leather & furnishingsPubChem
CEDs000652Ropes?Ropes manufactured from synthetic fibers, such as polypropylene, nylon, and polyester, are widely used in various applications, including marine, construction, and outdoor activities.Textiles, leather & furnishingsPubChem
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 & furnishingsPubChem
CEDs000671Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.Aviation & AerospacePubChem
CEDs000679Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.Agriculture & land managementPubChem
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionPubChem
CEDs000688Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.Building & ConstructionPubChem
CEDs000693Silica Glass?Silica glass, primarily composed of silicon dioxide (SiO2), is widely used in various applications, including windows, glass facades, and insulation materials.Building & ConstructionPubChem
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 processingPubChem
CEDs000698Jewellery?Jewellery production often involves the use of various synthetic chemicals during the extraction and processing of metals.Mining & metal processingPubChem
CEDs000703Blackboards?Blackboards, traditionally made from slate or coated wood, can also be produced using synthetic materials that may contain various chemicals.Paper, pulp & fiber productsPubChem
CEDs000705Bookbinding?Bookbinding involves the use of various synthetic chemicals, including adhesives, inks, and coatings, which can contribute to environmental contamination.Paper, pulp & fiber productsPubChem
CEDs000716Erasers?Erasers, commonly used in writing and drawing applications, are often made from synthetic rubber or thermoplastic materials, which can contain various additives such as plasticizers, fillers, and colorants.Paper, pulp & fiber productsPubChem
CEDs000726Pens?Pens, commonly utilized for writing and marking, can be a source of synthetic chemical contamination primarily due to the materials used in their manufacturing.Paper, pulp & fiber productsPubChem
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 & ConstructionPubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
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 productsPubChem
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureCytochrome P450 2C23P24470Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.381
Applicability Domain
0.381
Statistical Significance
4.00e-05
Supporting Reference Compounds
1
E-value
0.311397
Potassium-transporting ATPase subunit beta structureClick to view 3D structurePotassium-transporting ATPase subunit betaP18434Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.284
Applicability Domain
0.284 Low confidence
Statistical Significance
3.00e-05
Supporting Reference Compounds
1
E-value
0.233548
Allene oxide synthase, chloroplastic structureClick to view 3D structureAllene oxide synthase, chloroplasticQ96242Arabidopsis thalianaPredicted (SEA)
Prediction Confidence Score
0.266
Applicability Domain
0.266 Low confidence
Statistical Significance
5.30e-04
Supporting Reference Compounds
1
E-value
4.12601
Guanine nucleotide-binding protein G(i) subunit alpha-1 structureClick to view 3D structureGuanine nucleotide-binding protein G(i) subunit alpha-1P63096HumansPredicted (SEA)
Prediction Confidence Score
0.263
Applicability Domain
0.28 Low confidence
Statistical Significance
8.20e-04
Supporting Reference Compounds
2
E-value
6.38364
Dipeptidase 1 structureClick to view 3D structureDipeptidase 1P22412Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.255
Applicability Domain
0.255 Low confidence
Statistical Significance
2.20e-04
Supporting Reference Compounds
1
E-value
1.71268
Click to view 3D structureCarnitine palmitoyltransferase 1AQ9MYX2Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.245
Applicability Domain
0.277 Low confidence
Statistical Significance
0.0011
Supporting Reference Compounds
2
E-value
8.64126
Click to view 3D structureBeta-glucosidaseP12614Agrobacterium sp. ATCC 21400Predicted (SEA)
Prediction Confidence Score
0.244
Applicability Domain
0.244 Low confidence
Statistical Significance
9.70e-04
Supporting Reference Compounds
1
E-value
7.55137
Platelet glycoprotein 4 structureClick to view 3D structurePlatelet glycoprotein 4P16671HumansPredicted (SEA)
Prediction Confidence Score
0.242
Applicability Domain
0.242 Low confidence
Statistical Significance
0.0014
Supporting Reference Compounds
1
E-value
10.7432
Protein kinase C alpha type structureClick to view 3D structureProtein kinase C alpha typeP17252HumansPredicted (SEA)
Prediction Confidence Score
0.236
Applicability Domain
0.296 Low confidence
Statistical Significance
0.1547
Supporting Reference Compounds
258
E-value
1204.64
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)
Prediction Confidence Score
0.236
Applicability Domain
0.276 Low confidence
Statistical Significance
0.3807
Supporting Reference Compounds
553
E-value
2964.11
Histone deacetylase 8 structureClick to view 3D structureHistone deacetylase 8Q9BY41HumansPredicted (SEA)
Prediction Confidence Score
0.234
Applicability Domain
0.276 Low confidence
Statistical Significance
0.2853
Supporting Reference Compounds
317
E-value
2220.88
5-hydroxytryptamine receptor 1A structureClick to view 3D structure5-hydroxytryptamine receptor 1AP08908HumansPredicted (SEA)
Prediction Confidence Score
0.231
Applicability Domain
0.278 Low confidence
Statistical Significance
0.4533
Supporting Reference Compounds
953
E-value
3529.22
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)
Prediction Confidence Score
0.229
Applicability Domain
0.278 Low confidence
Statistical Significance
0.5179
Supporting Reference Compounds
1103
E-value
4032.12
Click to view 3D structureAcidic phospholipase A2 CM-IP00602Naja mossambicaPredicted (SEA)
Prediction Confidence Score
0.228
Applicability Domain
0.228 Low confidence
Statistical Significance
0.0122
Supporting Reference Compounds
1
E-value
95.1318
Click to view 3D structureHistone deacetylase 11Q96DB2HumansPredicted (SEA)
Prediction Confidence Score
0.226
Applicability Domain
0.245 Low confidence
Statistical Significance
0.1942
Supporting Reference Compounds
149
E-value
1511.99
5-hydroxytryptamine receptor 7 structureClick to view 3D structure5-hydroxytryptamine receptor 7P34969HumansPredicted (SEA)
Prediction Confidence Score
0.226
Applicability Domain
0.278 Low confidence
Statistical Significance
0.3914
Supporting Reference Compounds
565
E-value
3046.86
Click to view 3D structureMitochondrial carnitine/acylcarnitine carrier proteinO43772HumansPredicted (SEA)
Prediction Confidence Score
0.222
Applicability Domain
0.222 Low confidence
Statistical Significance
0.0018
Supporting Reference Compounds
1
E-value
14.0907
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)
Prediction Confidence Score
0.222
Applicability Domain
0.278 Low confidence
Statistical Significance
0.564
Supporting Reference Compounds
823
E-value
4390.93
5-hydroxytryptamine receptor 1D structureClick to view 3D structure5-hydroxytryptamine receptor 1DP28221HumansPredicted (SEA)
Prediction Confidence Score
0.221
Applicability Domain
0.278 Low confidence
Statistical Significance
0.3654
Supporting Reference Compounds
365
E-value
2844.77
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)
Prediction Confidence Score
0.221
Applicability Domain
0.278 Low confidence
Statistical Significance
0.3971
Supporting Reference Compounds
373
E-value
3091.16
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)
Prediction Confidence Score
0.22
Applicability Domain
0.278 Low confidence
Statistical Significance
0.4158
Supporting Reference Compounds
385
E-value
3236.89
Bifunctional epoxide hydrolase 2 structureClick to view 3D structureBifunctional epoxide hydrolase 2P34913HumansPredicted (SEA)
Prediction Confidence Score
0.219
Applicability Domain
0.255 Low confidence
Statistical Significance
0.2311
Supporting Reference Compounds
93
E-value
1799.33
D(4) dopamine receptor structureClick to view 3D structureD(4) dopamine receptorP21917HumansPredicted (SEA)
Prediction Confidence Score
0.219
Applicability Domain
0.278 Low confidence
Statistical Significance
0.4647
Supporting Reference Compounds
524
E-value
3617.96
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)
Prediction Confidence Score
0.219
Applicability Domain
0.245 Low confidence
Statistical Significance
0.5281
Supporting Reference Compounds
497
E-value
4111.53
Muscarinic acetylcholine receptor M5 structureClick to view 3D structureMuscarinic acetylcholine receptor M5P08912HumansPredicted (SEA)
Prediction Confidence Score
0.218
Applicability Domain
0.278 Low confidence
Statistical Significance
0.3208
Supporting Reference Compounds
266
E-value
2497.17
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 ID157881
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available