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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:19:59 UTC
Update Date2023-02-21 17:27:09 UTC
HMDB IDHMDB0039795
Secondary Accession Numbers
  • HMDB39795
Metabolite Identification
Common NameEthyl 4Z-octenoate
DescriptionEthyl 4Z-octenoate 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 4Z-octenoate.
Structure
Data?1677000429
Synonyms
ValueSource
Ethyl 4Z-octenoic acidGenerator
( Z)-Ethyl 4-octenoateHMDB
(Z)-Ethyl 4-octenoateHMDB
4-Octenoic acid, ethyl etherHMDB
Ethyl (4Z)-4-octenoateHMDB
Ethyl (Z)-4-octenoateHMDB
Ethyl (Z)-oct-4-enoateHMDB
Ethyl cis-4-octenoateHMDB
Ethyl ester(4Z)-4-octenoic acidHMDB
Ethyl ester(Z)-4-octenoic acidHMDB
FEMA 3344HMDB
Chemical FormulaC10H18O2
Average Molecular Weight170.2487
Monoisotopic Molecular Weight170.13067982
IUPAC Nameethyl (4E)-oct-4-enoate
Traditional Nameethyl (4E)-oct-4-enoate
CAS Registry Number34495-71-1
SMILES
CCC\C=C\CCC(=O)OCC
InChI Identifier
InChI=1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h6-7H,3-5,8-9H2,1-2H3/b7-6+
InChI KeyWRUZCQAJIHSQPL-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
  • 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 effect
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point105.00 °C. @ 11.00 mm HgThe Good Scents Company Information System
Water Solubility52.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.406 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.21 g/LALOGPS
logP3.27ALOGPS
logP2.84ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity50.91 m³·mol⁻¹ChemAxon
Polarizability20.68 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]+143.13431661259
DarkChem[M-H]-138.84531661259
DeepCCS[M+H]+139.03430932474
DeepCCS[M-H]-136.58330932474
DeepCCS[M-2H]-173.00330932474
DeepCCS[M+Na]+148.15730932474
AllCCS[M+H]+143.032859911
AllCCS[M+H-H2O]+139.132859911
AllCCS[M+NH4]+146.632859911
AllCCS[M+Na]+147.632859911
AllCCS[M-H]-144.532859911
AllCCS[M+Na-2H]-146.332859911
AllCCS[M+HCOO]-148.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl 4Z-octenoateCCC\C=C\CCC(=O)OCC1475.0Standard polar33892256
Ethyl 4Z-octenoateCCC\C=C\CCC(=O)OCC1157.4Standard non polar33892256
Ethyl 4Z-octenoateCCC\C=C\CCC(=O)OCC1217.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 4Z-octenoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00or-9200000000-d4144d3c533f16b44d832017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 4Z-octenoate 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 4Z-octenoate 10V, Positive-QTOFsplash10-00di-1900000000-068674c61b6ce36d3e702017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4Z-octenoate 20V, Positive-QTOFsplash10-0092-9600000000-8156076dd07f538c0e512017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4Z-octenoate 40V, Positive-QTOFsplash10-0006-9000000000-76077f7aed9fbcd6bcff2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4Z-octenoate 10V, Negative-QTOFsplash10-01b9-1900000000-d2262a94d2e36ad7debf2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4Z-octenoate 20V, Negative-QTOFsplash10-00xs-4900000000-02fd81a9f7e577b95aa42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4Z-octenoate 40V, Negative-QTOFsplash10-0005-9200000000-ba0f6dd4a528b15e63fe2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4Z-octenoate 10V, Positive-QTOFsplash10-00kb-9200000000-ddd08818f1c734e300372021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4Z-octenoate 20V, Positive-QTOFsplash10-05mn-9000000000-2c80f344c24eed8bce202021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4Z-octenoate 40V, Positive-QTOFsplash10-0a4i-9000000000-33f8c38592cd3d25b05a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4Z-octenoate 10V, Negative-QTOFsplash10-00di-0900000000-af12a5356b7df3e445452021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4Z-octenoate 20V, Negative-QTOFsplash10-0a4i-0900000000-353ee3a5f125d8435ef92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4Z-octenoate 40V, Negative-QTOFsplash10-0006-9100000000-d067d9e2900d7c90d2442021-09-24Wishart 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
  • 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 IDFDB019445
KNApSAcK IDNot Available
Chemspider ID4509630
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352799
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1022991
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.