Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-12 01:58:18 UTC
Update Date2022-09-22 18:34:27 UTC
HMDB IDHMDB0040429
Secondary Accession Numbers
  • HMDB40429
Metabolite Identification
Common NameDiethyl decanedioate
DescriptionDiethyl decanedioate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Diethyl decanedioate.
Structure
Data?1563863549
Synonyms
ValueSource
Diethyl decanedioic acidGenerator
Bisoflex desHMDB
Decanedioic acid, 1,10-diethyl esterHMDB
Decanedioic acid, diethyl esterHMDB
Decanedioic acid,diethyl esterHMDB
Diethyl 1,10-decanedioateHMDB
Diethyl 1,8-octanedicarboxylateHMDB
Diethyl sebacateHMDB
Diethyl sebecateHMDB
Ethyl sebacateHMDB, MeSH
FEMA 2376HMDB
Sebacic acid diethyl esterHMDB, MeSH
Sebacic acid, diethyl esterHMDB
1,10-Diethyl decanedioic acidGenerator
Diethyl decanedioateMeSH
Chemical FormulaC14H26O4
Average Molecular Weight258.3538
Monoisotopic Molecular Weight258.18310932
IUPAC Name1,10-diethyl decanedioate
Traditional Namediethyl sebacate
CAS Registry Number110-40-7
SMILES
CCOC(=O)CCCCCCCCC(=O)OCC
InChI Identifier
InChI=1S/C14H26O4/c1-3-17-13(15)11-9-7-5-6-8-10-12-14(16)18-4-2/h3-12H2,1-2H3
InChI KeyONKUXPIBXRRIDU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • 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 DescriptorsNot Available
Ontology
Physiological effect
Disposition
Process
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point5 °CNot Available
Boiling Point302.00 to 305.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.08 mg/mL at 20 °CNot Available
LogP3.920 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.029 g/LALOGPS
logP4.22ALOGPS
logP3.27ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity70.18 m³·mol⁻¹ChemAxon
Polarizability31.02 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]+165.93131661259
DarkChem[M-H]-163.96231661259
DeepCCS[M+H]+164.32330932474
DeepCCS[M-H]-161.83430932474
DeepCCS[M-2H]-197.40130932474
DeepCCS[M+Na]+173.1830932474
AllCCS[M+H]+166.632859911
AllCCS[M+H-H2O]+163.432859911
AllCCS[M+NH4]+169.532859911
AllCCS[M+Na]+170.332859911
AllCCS[M-H]-167.432859911
AllCCS[M+Na-2H]-168.532859911
AllCCS[M+HCOO]-169.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Diethyl decanedioateCCOC(=O)CCCCCCCCC(=O)OCC2331.7Standard polar33892256
Diethyl decanedioateCCOC(=O)CCCCCCCCC(=O)OCC1739.0Standard non polar33892256
Diethyl decanedioateCCOC(=O)CCCCCCCCC(=O)OCC1807.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Diethyl decanedioate EI-B (Non-derivatized)splash10-0g0b-9400000000-461f319ea5dff51a00d52017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Diethyl decanedioate EI-B (Non-derivatized)splash10-0g0b-9400000000-461f319ea5dff51a00d52018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diethyl decanedioate GC-MS (Non-derivatized) - 70eV, Positivesplash10-004r-6910000000-a33d02e073e2de81856a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diethyl decanedioate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diethyl decanedioate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl decanedioate 10V, Positive-QTOFsplash10-0a4i-0190000000-5d9bc606e996594097ec2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl decanedioate 20V, Positive-QTOFsplash10-06r2-4960000000-62c379c5fd037cfcce4d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl decanedioate 40V, Positive-QTOFsplash10-000t-9300000000-9558e887426aea63515e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl decanedioate 10V, Negative-QTOFsplash10-0bt9-1090000000-3d656b7bcd9e468170a32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl decanedioate 20V, Negative-QTOFsplash10-0bta-5490000000-22c789e113c5309117de2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl decanedioate 40V, Negative-QTOFsplash10-000b-9410000000-778ba28ba0d0bf2d70902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl decanedioate 10V, Negative-QTOFsplash10-0a4i-0190000000-d62a36ece073115f087b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl decanedioate 20V, Negative-QTOFsplash10-03di-1590000000-f52bca26d3f14d91326c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl decanedioate 40V, Negative-QTOFsplash10-01q9-4910000000-9f6914d951b89d22eb672021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl decanedioate 10V, Positive-QTOFsplash10-0a4i-0490000000-9bad1ea218a1d8cee8742021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl decanedioate 20V, Positive-QTOFsplash10-059i-9630000000-20b50f6e95d1cb68c10b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethyl decanedioate 40V, Positive-QTOFsplash10-0a4u-9000000000-77010d32b8b741f936a42021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB020162
KNApSAcK IDNot Available
Chemspider ID7758
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8049
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1029491
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.