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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:50 UTC
Update Date2021-10-13 06:22:53 UTC
HMDB IDHMDB0032268
Secondary Accession Numbers
  • HMDB32268
Metabolite Identification
Common NameEthyl 2E-hexenoate
DescriptionEthyl 2E-hexenoate 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 Ethyl 2E-hexenoate.
Structure
Data?1563862240
Synonyms
ValueSource
Ethyl 2E-hexenoic acidGenerator
Ethyl 2-hexenoateHMDB
Ethyl ester OF 2-hexenoic acidHMDB
Ethyl (2E)-hex-2-enoic acidGenerator
Ethyl 2-hexenoic acidGenerator
Chemical FormulaC8H14O2
Average Molecular Weight142.1956
Monoisotopic Molecular Weight142.099379692
IUPAC Nameethyl (2E)-hex-2-enoate
Traditional Name2-hexenoic acid, ethyl ester
CAS Registry Number1552-67-6
SMILES
CCC\C=C\C(=O)OCC
InChI Identifier
InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h6-7H,3-5H2,1-2H3/b7-6+
InChI KeySJRXWMQZUAOMRJ-VOTSOKGWSA-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
  • 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
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point167.00 to 174.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility480.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.910 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.11 g/LALOGPS
logP10(2.51) g/LALOGPS
logP10(2.54) g/LChemAxon
logS10(-2.1) g/LALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity41.68 m³·mol⁻¹ChemAxon
Polarizability16.35 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+135.3131661259
DarkChem[M-H]-132.11131661259
DeepCCS[M+H]+134.9530932474
DeepCCS[M-H]-132.74730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl 2E-hexenoateCCC\C=C\C(=O)OCC1323.3Standard polar33892256
Ethyl 2E-hexenoateCCC\C=C\C(=O)OCC1032.9Standard non polar33892256
Ethyl 2E-hexenoateCCC\C=C\C(=O)OCC1074.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 2E-hexenoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9100000000-98e15ac72d232fee51ff2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 2E-hexenoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 2E-hexenoate 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 - Ethyl 2E-hexenoate 10V, Positive-QTOFsplash10-0006-6900000000-0dc44ef30c8a62d7dc6a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2E-hexenoate 20V, Positive-QTOFsplash10-052b-9100000000-a5db12a0fd82f9d8e44b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2E-hexenoate 40V, Positive-QTOFsplash10-0pbc-9000000000-b028e680f3c2c9b697622016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2E-hexenoate 10V, Negative-QTOFsplash10-0007-7900000000-6d55d57a183f8f6ecfae2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2E-hexenoate 20V, Negative-QTOFsplash10-0002-9300000000-629db24f8734db6d386d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2E-hexenoate 40V, Negative-QTOFsplash10-0002-9000000000-d6d7dc004f0734636d672016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2E-hexenoate 10V, Positive-QTOFsplash10-00kb-9100000000-9d9ced0dc8e969835e412021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2E-hexenoate 20V, Positive-QTOFsplash10-0ar4-9000000000-f5cb7269db3f7ce112702021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2E-hexenoate 40V, Positive-QTOFsplash10-00kf-9000000000-6f31681036985abc56752021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2E-hexenoate 10V, Negative-QTOFsplash10-0002-9100000000-989c4969b13010e79e742021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2E-hexenoate 20V, Negative-QTOFsplash10-004j-9000000000-5dc3499af59a3308937f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2E-hexenoate 40V, Negative-QTOFsplash10-014i-9000000000-444e8946ed7c3fadcc9e2021-09-24Wishart 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 IDFDB009391
KNApSAcK IDNot Available
Chemspider ID4516916
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5364778
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1385771
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.