Record Information
Version1.0
Creation date2010-04-08 22:14:50 UTC
Update date2015-07-21 06:43:10 UTC
Primary IDFDB020162
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number110-40-7
Structure
Thumb
Synonyms
SynonymSource
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
Ethyl sebacate (van)biospider
Predicted 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
Chemical FormulaC14H26O4
IUPAC name1,10-diethyl decanedioate
InChI IdentifierInChI=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
Isomeric SMILESCCOC(=O)CCCCCCCCC(=O)OCC
Average Molecular Weight258.3538
Monoisotopic Molecular Weight258.18310932
Classification
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
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 65.09%; H 10.14%; O 24.77%DFC
Melting PointMp 5°DFC
Boiling PointBp10 172-174°DFC
Experimental Water Solubility0.08 mg/mL at 20 oCSTEPHEN,H & STEPHEN,T (1963)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd15 0.96DFC
Refractive Indexn15D 1.4367DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSDiethyl decanedioate, non-derivatized, GC-MS Spectrumsplash10-0g0b-9400000000-461f319ea5dff51a00d5Spectrum
GC-MSDiethyl decanedioate, non-derivatized, GC-MS Spectrumsplash10-0g0b-9400000000-461f319ea5dff51a00d5Spectrum
Predicted GC-MSDiethyl decanedioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004r-6910000000-a33d02e073e2de81856aSpectrum
Predicted GC-MSDiethyl decanedioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSDiethyl decanedioate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0190000000-5d9bc606e996594097ecSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06r2-4960000000-62c379c5fd037cfcce4dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000t-9300000000-9558e887426aea63515eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bt9-1090000000-3d656b7bcd9e468170a3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bta-5490000000-22c789e113c5309117deSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000b-9410000000-778ba28ba0d0bf2d7090Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0190000000-d62a36ece073115f087bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-1590000000-f52bca26d3f14d91326cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01q9-4910000000-9f6914d951b89d22eb67Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0490000000-9bad1ea218a1d8cee874Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-059i-9630000000-20b50f6e95d1cb68c10bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4u-9000000000-77010d32b8b741f936a4Spectrum
NMRNot Available
ChemSpider ID7758
ChEMBL IDCHEMBL1884461
KEGG Compound IDNot Available
Pubchem Compound ID8049
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40429
CRC / DFC (Dictionary of Food Compounds) IDBFT20-O:MLK03-Z
EAFUS ID898
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1029491
SuperScent ID8049
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
melon
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
quince
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mild
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
wine
  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