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Showing Compound Dimethyl adipate (FDB021761)

Record Information
Version1.0
Creation date2011-03-30 21:42:01 UTC
Update date2019-11-26 03:20:51 UTC
Primary IDFDB021761
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDimethyl adipate
DescriptionDimethyl adipate 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. Based on a literature review a significant number of articles have been published on Dimethyl adipate.
CAS Number627-93-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Dimethyl hexanedioateKegg
Dimethyl hexanedioic acidGenerator
Dimethyl adipic acidGenerator
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H14O4
IUPAC name1,6-dimethyl hexanedioate
InChI IdentifierInChI=1S/C8H14O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H2,1-2H3
InChI KeyUDSFAEKRVUSQDD-UHFFFAOYSA-N
Isomeric SMILESCOC(=O)CCCCC(=O)OC
Average Molecular Weight174.196
Monoisotopic Molecular Weight174.089208931
Classification
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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionLiq.DFC
Mass CompositionC 55.16%; H 8.10%; O 36.74%DFC
Melting PointMp 8°DFC
Boiling PointNot Available
Experimental Water SolubilityInsol. H2O; sol. EtOH, Et2O, CCl4DFC
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive Indexn20D 1.4283DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0bt9-9600000000-c673bbda4771d079d9162014-09-20View Spectrum
GC-MSDimethyl adipate, non-derivatized, GC-MS Spectrumsplash10-0btc-9400000000-ff42d8fa8b333380c410Spectrum
GC-MSDimethyl adipate, non-derivatized, GC-MS Spectrumsplash10-0kfx-8900000000-55876dab8f079343657fSpectrum
GC-MSDimethyl adipate, non-derivatized, GC-MS Spectrumsplash10-0bt9-9200000000-64a124ca503b64075ea6Spectrum
GC-MSDimethyl adipate, non-derivatized, GC-MS Spectrumsplash10-004i-0900000000-74712c93603b5899eeb9Spectrum
GC-MSDimethyl adipate, non-derivatized, GC-MS Spectrumsplash10-08fu-6900000000-b48f5dd13c2361fa456dSpectrum
GC-MSDimethyl adipate, non-derivatized, GC-MS Spectrumsplash10-0006-0900000000-632312a1cd44084b9347Spectrum
GC-MSDimethyl adipate, non-derivatized, GC-MS Spectrumsplash10-0ntc-9500000000-f9e3777f40aee78bcb58Spectrum
GC-MSDimethyl adipate, non-derivatized, GC-MS Spectrumsplash10-08fu-9700000000-533cdf131d0e41342a94Spectrum
GC-MSDimethyl adipate, non-derivatized, GC-MS Spectrumsplash10-0btc-9400000000-ff42d8fa8b333380c410Spectrum
GC-MSDimethyl adipate, non-derivatized, GC-MS Spectrumsplash10-0kfx-8900000000-55876dab8f079343657fSpectrum
GC-MSDimethyl adipate, non-derivatized, GC-MS Spectrumsplash10-0bt9-9200000000-64a124ca503b64075ea6Spectrum
GC-MSDimethyl adipate, non-derivatized, GC-MS Spectrumsplash10-004i-0900000000-74712c93603b5899eeb9Spectrum
GC-MSDimethyl adipate, non-derivatized, GC-MS Spectrumsplash10-08fu-6900000000-b48f5dd13c2361fa456dSpectrum
GC-MSDimethyl adipate, non-derivatized, GC-MS Spectrumsplash10-0006-0900000000-632312a1cd44084b9347Spectrum
GC-MSDimethyl adipate, non-derivatized, GC-MS Spectrumsplash10-0ntc-9500000000-f9e3777f40aee78bcb58Spectrum
GC-MSDimethyl adipate, non-derivatized, GC-MS Spectrumsplash10-08fu-9700000000-533cdf131d0e41342a94Spectrum
Predicted GC-MSDimethyl adipate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0pvr-9700000000-dbbdd616faa195f1751fSpectrum
Predicted GC-MSDimethyl adipate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSDimethyl adipate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004l-0900000000-eb4333ce7745db71b2782016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004l-3900000000-3c1cb7aa659ee41c8b622016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05o3-9100000000-2d578f55f342352adf852016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-e32bb28e91a48f33b3772016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1900000000-88015122bdbd3f3d80aa2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06xx-9600000000-260e69429d3d6d58adfb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00nf-4900000000-ac1cc3e11c7f7cd68ee62021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0awj-9200000000-59ae77447d905c63779e2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-6f6f281247e7e134ce772021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00ec-2900000000-7c96c622fc2cf801d30a2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001l-6900000000-3f5d27ca9f3533ea93e92021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9100000000-07c3c8d20c60e51d35a42021-09-25View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Spectrum
ChemSpider ID11824
ChEMBL IDCHEMBL1566491
KEGG Compound IDC14570
Pubchem Compound ID12329
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41606
CRC / DFC (Dictionary of Food Compounds) IDDFV47-H:DFV49-J
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1107501
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
mild
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference