Record Information
Version1.0
Creation date2010-04-08 22:09:53 UTC
Update date2018-05-28 19:09:15 UTC
Primary IDFDB011908
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethyl (Z)-2-decene-4,6,8-triynoate
DescriptionMethyl (Z)-2-decene-4,6,8-triynoate, also known as dehydromatricaria methyl ester or (e)-2-decene-4,6,8-triynoate methyl ester, 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 Methyl (Z)-2-decene-4,6,8-triynoate.
CAS Number2739-57-3
Structure
Thumb
Synonyms
SynonymSource
(e)-2-Decene-4,6,8-triynoic acid methyl esterKegg
(e)-2-Decene-4,6,8-triynoate methyl esterGenerator
Methyl (Z)-2-decene-4,6,8-triynoic acidGenerator
cis-Dehydromaticaria esterMeSH
Dehydromatricaria methyl esterMeSH
Dehydromatricaria methyl ester, (e)-isomerMeSH
Dehydromatricaria methyl ester, 1-(14)C-labeledMeSH
cis-Dehydromatricaria methyl esterMeSH
Dehydromatricaria methyl ester, (Z)-isomerMeSH
(Z)-2-Decene-4,6,8-triynoic acid methylesterHMDB
2Z-Dehydromatricaria esterHMDB
Methyl ester(Z)-2-decene-4,6,8-triynoic acidHMDB
Methyl (Z)-2-decene-4,6,8-triynoatemanual
Predicted Properties
PropertyValueSource
Water Solubility0.016 g/LALOGPS
logP2.76ALOGPS
logP2.72ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity53.42 m³·mol⁻¹ChemAxon
Polarizability19.7 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H8O2
IUPAC namemethyl (2E)-dec-2-en-4,6,8-triynoate
InChI IdentifierInChI=1S/C11H8O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,1-2H3/b10-9+
InChI KeyLBAVIXQTLKRIGP-MDZDMXLPSA-N
Isomeric SMILESCOC(=O)\C=C\C#CC#CC#CC
Average Molecular Weight172.18
Monoisotopic Molecular Weight172.0524295
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
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Methyl ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointMp 114-115° (112°)DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logP2.42MCLACHLAN,D ET AL. (1986)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MScis-Dehydromatricaria ester, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03dl-3900000000-cffa9b3f82e26028d9efSpectrum
Predicted GC-MScis-Dehydromatricaria ester, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MScis-Dehydromatricaria ester, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-0900000000-49e99284cef53b98b3f4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006w-5900000000-ba604304f938231e1de4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gxt-9400000000-55baec04e721b2b63ee2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-560a67a335507b08b814Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dr-1900000000-7d634a20f71503d82350Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000f-9700000000-27bc3f46b11c422a7d34Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-9400000000-f5789fcb84c3a59ddbedSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dr-9300000000-cbf1399ee8c988a62533Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ya-9300000000-9300de353e9c3e8dc8a0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-f04fd6be92e3fffe5f8dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-2900000000-8534f73fe2b24b1f995dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dr-9500000000-6ea76b020e649ec23f29Spectrum
NMRNot Available
ChemSpider ID4444586
ChEMBL IDNot Available
KEGG Compound IDC08446
Pubchem Compound ID5281146
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33765
CRC / DFC (Dictionary of Food Compounds) IDCPT13-R:HBS31-Z
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00000158
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference