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Record Information
Version1.0
Creation Date2014-09-11 05:20:05 UTC
Update Date2016-11-09 01:09:13 UTC
Accession NumberCHEM003825
Identification
Common NameDimethyl adipate
ClassSmall Molecule
DescriptionDimethyl adipate is a solvent and diluent for flavouring agents [CCD].
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Ester
  • Ether
  • Flavouring Agent
  • Food Toxin
  • Household Toxin
  • Industrial/Workplace Toxin
  • Metabolite
  • Organic Compound
  • Solvent
  • Synthetic Compound
Chemical Structure
Thumb
Synonyms
ValueSource
Dimethyl hexanedioateKegg
Dimethyl hexanedioic acidGenerator
Dimethyl adipic acidGenerator
Chemical FormulaC8H14O4
Average Molecular Mass174.196 g/mol
Monoisotopic Mass174.089 g/mol
CAS Registry Number627-93-0
IUPAC Name1,6-dimethyl hexanedioate
Traditional Namedimethyl adipate
SMILESNot Available
InChI IdentifierInChI=1S/C8H14O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H2,1-2H3
InChI KeyUDSFAEKRVUSQDD-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
  • Methyl ester
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateLiquid
AppearanceNot Available
Experimental Properties
PropertyValue
Melting Point8 °C
Boiling PointNot Available
SolubilityInsoluble
Predicted Properties
PropertyValueSource
Water Solubility6.43 g/LALOGPS
logP0.94ALOGPS
logP0.78ChemAxon
logS-1.4ALOGPS
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity42.28 m³·mol⁻¹ChemAxon
Polarizability18.42 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSsplash10-0pvr-9700000000-dbbdd616faa195f1751fView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0btc-9400000000-ff42d8fa8b333380c410View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0kfx-8900000000-55876dab8f079343657fView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0bt9-9200000000-64a124ca503b64075ea6View in MoNA
GC-MSGC-MS Spectrum - CI-Bsplash10-004i-0900000000-74712c93603b5899eeb9View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-08fu-6900000000-b48f5dd13c2361fa456dView in MoNA
GC-MSGC-MS Spectrum - CI-Bsplash10-0006-0900000000-632312a1cd44084b9347View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0ntc-9500000000-f9e3777f40aee78bcb58View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-08fu-9700000000-533cdf131d0e41342a94View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0btc-9400000000-ff42d8fa8b333380c410View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0kfx-8900000000-55876dab8f079343657fView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0bt9-9200000000-64a124ca503b64075ea6View in MoNA
GC-MSGC-MS Spectrum - CI-Bsplash10-004i-0900000000-74712c93603b5899eeb9View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-08fu-6900000000-b48f5dd13c2361fa456dView in MoNA
GC-MSGC-MS Spectrum - CI-Bsplash10-0006-0900000000-632312a1cd44084b9347View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-0ntc-9500000000-f9e3777f40aee78bcb58View in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-08fu-9700000000-533cdf131d0e41342a94View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004l-0900000000-eb4333ce7745db71b278View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004l-3900000000-3c1cb7aa659ee41c8b62View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05o3-9100000000-2d578f55f342352adf85View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-e32bb28e91a48f33b377View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1900000000-88015122bdbd3f3d80aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06xx-9600000000-260e69429d3d6d58adfbView in MoNA
MSMass Spectrum (Electron Ionization)splash10-0bt9-9600000000-c673bbda4771d079d916View in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0041606
FooDB IDFDB021761
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkDimethyl adipate
Chemspider ID11824
ChEBI IDNot Available
PubChem Compound ID12329
Kegg Compound IDC14570
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9.
2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10.
3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20.
4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621.
5. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
6. The lipid handbook with CD-ROM