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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:40:31 UTC
Update Date2022-03-07 02:52:47 UTC
HMDB IDHMDB0031028
Secondary Accession Numbers
  • HMDB31028
Metabolite Identification
Common NameMethyl (E)-2-dodecenoate
DescriptionMethyl (E)-2-dodecenoate 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 (E)-2-dodecenoate.
Structure
Data?1563862072
Synonyms
ValueSource
Methyl (e)-2-dodecenoic acidGenerator
Chemical FormulaC13H24O2
Average Molecular Weight212.3285
Monoisotopic Molecular Weight212.177630012
IUPAC Namemethyl (2E)-dodec-2-enoate
Traditional Namemethyl (2E)-dodec-2-enoate
CAS Registry Number6208-91-9
SMILES
CCCCCCCCC\C=C\C(=O)OC
InChI Identifier
InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h11-12H,3-10H2,1-2H3/b12-11+
InChI KeyYWSDDOFJTUOVMX-VAWYXSNFSA-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
  • 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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point271.00 to 273.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1.77 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.567 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0015 g/LALOGPS
logP5.44ALOGPS
logP4.86ChemAxon
logS-5.2ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity64.54 m³·mol⁻¹ChemAxon
Polarizability26.81 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+156.91331661259
DarkChem[M-H]-154.70331661259
DeepCCS[M+H]+151.10930932474
DeepCCS[M-H]-147.08130932474
DeepCCS[M-2H]-184.72430932474
DeepCCS[M+Na]+160.39230932474
AllCCS[M+H]+157.032859911
AllCCS[M+H-H2O]+153.432859911
AllCCS[M+NH4]+160.332859911
AllCCS[M+Na]+161.332859911
AllCCS[M-H]-158.232859911
AllCCS[M+Na-2H]-159.532859911
AllCCS[M+HCOO]-161.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl (E)-2-dodecenoateCCCCCCCCC\C=C\C(=O)OC1908.3Standard polar33892256
Methyl (E)-2-dodecenoateCCCCCCCCC\C=C\C(=O)OC1540.1Standard non polar33892256
Methyl (E)-2-dodecenoateCCCCCCCCC\C=C\C(=O)OC1622.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methyl (E)-2-dodecenoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ot-9500000000-31d0f4ac6537ca60a65d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl (E)-2-dodecenoate 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 - Methyl (E)-2-dodecenoate 10V, Positive-QTOFsplash10-03e9-0950000000-ce040d48a2c09f76ac1b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (E)-2-dodecenoate 20V, Positive-QTOFsplash10-000i-5910000000-054efe054ca4b038c9bf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (E)-2-dodecenoate 40V, Positive-QTOFsplash10-052f-9200000000-05a414ada3c40bf565912016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (E)-2-dodecenoate 10V, Negative-QTOFsplash10-03di-0490000000-4365b2c03053958325602016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (E)-2-dodecenoate 20V, Negative-QTOFsplash10-03fr-2970000000-7b09f0b2dc96de8f4f752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (E)-2-dodecenoate 40V, Negative-QTOFsplash10-054o-9700000000-113e8fd1c877a8a2f6382016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (E)-2-dodecenoate 10V, Positive-QTOFsplash10-05o0-9310000000-8df23bd255ffe57745972021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (E)-2-dodecenoate 20V, Positive-QTOFsplash10-067i-9000000000-40834199e6bd6d6982512021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (E)-2-dodecenoate 40V, Positive-QTOFsplash10-05mo-9000000000-b92a56897b81e89090072021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (E)-2-dodecenoate 10V, Negative-QTOFsplash10-01t9-0960000000-5b9597fee3142c13772e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (E)-2-dodecenoate 20V, Negative-QTOFsplash10-03fr-7980000000-f77961ccbd354344a6812021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl (E)-2-dodecenoate 40V, Negative-QTOFsplash10-0aor-9400000000-478188819a26c07c74382021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003022
KNApSAcK IDNot Available
Chemspider ID553318
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound637723
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1582761
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.