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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-12 03:17:57 UTC
Update Date2022-09-22 18:34:27 UTC
HMDB IDHMDB0041606
Secondary Accession Numbers
  • HMDB41606
Metabolite Identification
Common 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.
Structure
Data?1563863682
Synonyms
ValueSource
Dimethyl hexanedioateKegg
Dimethyl hexanedioic acidGenerator
Dimethyl adipic acidGenerator
Chemical FormulaC8H14O4
Average Molecular Weight174.196
Monoisotopic Molecular Weight174.089208931
IUPAC Name1,6-dimethyl hexanedioate
Traditional Namedimethyl adipate
CAS Registry Number627-93-0
SMILES
COC(=O)CCCCC(=O)OC
InChI Identifier
InChI=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
Ontology
Physiological effect
Disposition
Process
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point8 °CNot Available
Boiling Point109.00 to 110.00 °C. @ 14.00 mm HgThe Good Scents Company Information System
Water Solubility0Not Available
LogP1.030The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+141.35231661259
DarkChem[M-H]-139.41731661259
DeepCCS[M+H]+128.90830932474
DeepCCS[M-H]-125.07330932474
DeepCCS[M-2H]-161.98330932474
DeepCCS[M+Na]+137.54530932474
AllCCS[M+H]+141.632859911
AllCCS[M+H-H2O]+137.732859911
AllCCS[M+NH4]+145.132859911
AllCCS[M+Na]+146.132859911
AllCCS[M-H]-140.632859911
AllCCS[M+Na-2H]-142.332859911
AllCCS[M+HCOO]-144.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dimethyl adipateCOC(=O)CCCCC(=O)OC1872.6Standard polar33892256
Dimethyl adipateCOC(=O)CCCCC(=O)OC1191.9Standard non polar33892256
Dimethyl adipateCOC(=O)CCCCC(=O)OC1304.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Dimethyl adipate EI-B (Non-derivatized)splash10-0btc-9400000000-ff42d8fa8b333380c4102017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dimethyl adipate EI-B (Non-derivatized)splash10-0kfx-8900000000-55876dab8f079343657f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dimethyl adipate EI-B (Non-derivatized)splash10-0bt9-9200000000-64a124ca503b64075ea62017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dimethyl adipate CI-B (Non-derivatized)splash10-004i-0900000000-74712c93603b5899eeb92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dimethyl adipate EI-B (Non-derivatized)splash10-08fu-6900000000-b48f5dd13c2361fa456d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dimethyl adipate CI-B (Non-derivatized)splash10-0006-0900000000-632312a1cd44084b93472017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dimethyl adipate EI-B (Non-derivatized)splash10-0ntc-9500000000-f9e3777f40aee78bcb582017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dimethyl adipate EI-B (Non-derivatized)splash10-08fu-9700000000-533cdf131d0e41342a942017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dimethyl adipate EI-B (Non-derivatized)splash10-0btc-9400000000-ff42d8fa8b333380c4102018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dimethyl adipate EI-B (Non-derivatized)splash10-0kfx-8900000000-55876dab8f079343657f2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dimethyl adipate EI-B (Non-derivatized)splash10-0bt9-9200000000-64a124ca503b64075ea62018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dimethyl adipate CI-B (Non-derivatized)splash10-004i-0900000000-74712c93603b5899eeb92018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dimethyl adipate EI-B (Non-derivatized)splash10-08fu-6900000000-b48f5dd13c2361fa456d2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dimethyl adipate CI-B (Non-derivatized)splash10-0006-0900000000-632312a1cd44084b93472018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dimethyl adipate EI-B (Non-derivatized)splash10-0ntc-9500000000-f9e3777f40aee78bcb582018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Dimethyl adipate EI-B (Non-derivatized)splash10-08fu-9700000000-533cdf131d0e41342a942018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dimethyl adipate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pvr-9700000000-dbbdd616faa195f1751f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dimethyl adipate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dimethyl adipate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0bt9-9600000000-c673bbda4771d079d9162014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl adipate 10V, Positive-QTOFsplash10-004l-0900000000-eb4333ce7745db71b2782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl adipate 20V, Positive-QTOFsplash10-004l-3900000000-3c1cb7aa659ee41c8b622016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl adipate 40V, Positive-QTOFsplash10-05o3-9100000000-2d578f55f342352adf852016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl adipate 10V, Negative-QTOFsplash10-00di-0900000000-e32bb28e91a48f33b3772016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl adipate 20V, Negative-QTOFsplash10-00di-1900000000-88015122bdbd3f3d80aa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl adipate 40V, Negative-QTOFsplash10-06xx-9600000000-260e69429d3d6d58adfb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl adipate 10V, Positive-QTOFsplash10-00nf-4900000000-ac1cc3e11c7f7cd68ee62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl adipate 20V, Positive-QTOFsplash10-0awj-9200000000-59ae77447d905c63779e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl adipate 40V, Positive-QTOFsplash10-0a4l-9000000000-6f6f281247e7e134ce772021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl adipate 10V, Negative-QTOFsplash10-00ec-2900000000-7c96c622fc2cf801d30a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl adipate 20V, Negative-QTOFsplash10-001l-6900000000-3f5d27ca9f3533ea93e92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dimethyl adipate 40V, Negative-QTOFsplash10-001i-9100000000-07c3c8d20c60e51d35a42021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021761
KNApSAcK IDC00053313
Chemspider ID11824
KEGG Compound IDC14570
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDimethyl adipate
METLIN IDNot Available
PubChem Compound12329
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1107501
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  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. [PubMed:16902246 ]
  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. [PubMed:17374880 ]
  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. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.