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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-03-07 21:32:24 UTC
Update Date2023-02-21 17:29:28 UTC
HMDB IDHMDB0059840
Secondary Accession Numbers
  • HMDB59840
Metabolite Identification
Common Name(E)-2-Ethyl heptenoate
Description(E)-2-Ethyl heptenoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid (E)-2-Ethyl heptenoate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1677000568
Synonyms
ValueSource
(e)-2-Ethyl heptenoic acidGenerator
Ethyl (2E)-hept-2-enoic acidGenerator
Chemical FormulaC9H16O2
Average Molecular Weight156.2221
Monoisotopic Molecular Weight156.115029756
IUPAC Nameethyl (2E)-hept-2-enoate
Traditional Nameethyl (2E)-hept-2-enoate
CAS Registry NumberNot Available
SMILES
[H]\C(CCCC)=C(\[H])C(=O)OCC
InChI Identifier
InChI=1S/C9H16O2/c1-3-5-6-7-8-9(10)11-4-2/h7-8H,3-6H2,1-2H3/b8-7+
InChI KeyCYLQPOIZDBIXFP-BQYQJAHWSA-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
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.42 g/LALOGPS
logP2.97ALOGPS
logP2.99ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity46.29 m³·mol⁻¹ChemAxon
Polarizability18.82 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]+140.02631661259
DarkChem[M-H]-136.46331661259
DeepCCS[M+H]+143.3730932474
DeepCCS[M-H]-141.15530932474
DeepCCS[M-2H]-176.13430932474
DeepCCS[M+Na]+150.05730932474
AllCCS[M+H]+138.832859911
AllCCS[M+H-H2O]+134.832859911
AllCCS[M+NH4]+142.532859911
AllCCS[M+Na]+143.632859911
AllCCS[M-H]-140.432859911
AllCCS[M+Na-2H]-142.432859911
AllCCS[M+HCOO]-144.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(E)-2-Ethyl heptenoate[H]\C(CCCC)=C(\[H])C(=O)OCC1451.3Standard polar33892256
(E)-2-Ethyl heptenoate[H]\C(CCCC)=C(\[H])C(=O)OCC1059.7Standard non polar33892256
(E)-2-Ethyl heptenoate[H]\C(CCCC)=C(\[H])C(=O)OCC1088.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (E)-2-Ethyl heptenoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-01t9-9400000000-e105d0e8528c7cbb5c232017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E)-2-Ethyl heptenoate 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 - (E)-2-Ethyl heptenoate 10V, Positive-QTOFsplash10-0a4i-1900000000-100645b59c719797bd422017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Ethyl heptenoate 20V, Positive-QTOFsplash10-02t9-9400000000-b66e6fe204c15ee088012017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Ethyl heptenoate 40V, Positive-QTOFsplash10-00kf-9000000000-b93a6df2cf8d716a6da02017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Ethyl heptenoate 10V, Negative-QTOFsplash10-0a4i-1900000000-8a8303be3c24cce55c1d2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Ethyl heptenoate 20V, Negative-QTOFsplash10-0a4i-4900000000-4ae38ed8e4e0e1f284052017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Ethyl heptenoate 40V, Negative-QTOFsplash10-055e-9300000000-0a731a2d1bb2d471ad0c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Ethyl heptenoate 10V, Negative-QTOFsplash10-0a4i-0900000000-3cdc9f2fcb9d73dae32f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Ethyl heptenoate 20V, Negative-QTOFsplash10-0a4l-9600000000-660be1b33d132c1e998a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Ethyl heptenoate 40V, Negative-QTOFsplash10-0a4j-9200000000-9902a41ecf24a64f1dee2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Ethyl heptenoate 10V, Positive-QTOFsplash10-06si-9400000000-36bbbcc223314779f8a62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Ethyl heptenoate 20V, Positive-QTOFsplash10-0apl-9000000000-2d426f6d391c2b82b2fe2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-2-Ethyl heptenoate 40V, Positive-QTOFsplash10-00nf-9000000000-367942b06cdfc10ca7502021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5358363
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.