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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:15:15 UTC
Update Date2023-02-21 17:26:46 UTC
HMDB IDHMDB0038906
Secondary Accession Numbers
  • HMDB38906
Metabolite Identification
Common Name5-Octenyl propanoate
Description5-Octenyl propanoate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on 5-Octenyl propanoate.
Structure
Data?1677000406
Synonyms
ValueSource
5-Octenyl propanoic acidGenerator
5-Decenyl acetateHMDB
e-5-DECEN-1-yl acetATEHMDB
FEMA 3890HMDB
5Z-Octenyl propanoic acidGenerator
Chemical FormulaC11H20O2
Average Molecular Weight184.2753
Monoisotopic Molecular Weight184.146329884
IUPAC Name(5Z)-oct-5-en-1-yl propanoate
Traditional Name(5Z)-oct-5-en-1-yl propanoate
CAS Registry Number196109-18-9
SMILES
CC\C=C/CCCCOC(=O)CC
InChI Identifier
InChI=1S/C11H20O2/c1-3-5-6-7-8-9-10-13-11(12)4-2/h5-6H,3-4,7-10H2,1-2H3/b6-5-
InChI KeyLWYSNOFRZXMWJC-WAYWQWQTSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohol esters
Direct ParentFatty alcohol esters
Alternative Parents
Substituents
  • Fatty alcohol 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 Point70.00 °C. @ 0.50 mm HgThe Good Scents Company Information System
Water Solubility16.97 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.978 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.053 g/LALOGPS
logP3.93ALOGPS
logP3.36ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity55.43 m³·mol⁻¹ChemAxon
Polarizability22.64 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]+145.37531661259
DarkChem[M-H]-144.16431661259
DeepCCS[M+H]+146.68130932474
DeepCCS[M-H]-142.85430932474
DeepCCS[M-2H]-180.38230932474
DeepCCS[M+Na]+156.04630932474
AllCCS[M+H]+147.732859911
AllCCS[M+H-H2O]+143.932859911
AllCCS[M+NH4]+151.232859911
AllCCS[M+Na]+152.232859911
AllCCS[M-H]-149.332859911
AllCCS[M+Na-2H]-150.932859911
AllCCS[M+HCOO]-152.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Octenyl propanoateCC\C=C/CCCCOC(=O)CC1593.3Standard polar33892256
5-Octenyl propanoateCC\C=C/CCCCOC(=O)CC1259.0Standard non polar33892256
5-Octenyl propanoateCC\C=C/CCCCOC(=O)CC1325.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Octenyl propanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9200000000-54b72e7b47757e89b52e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Octenyl propanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Octenyl propanoate 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 - 5-Octenyl propanoate 10V, Positive-QTOFsplash10-000i-3900000000-58038ea9241949089bec2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Octenyl propanoate 20V, Positive-QTOFsplash10-08fr-9800000000-4c3d23f83aa0de07dbc52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Octenyl propanoate 40V, Positive-QTOFsplash10-0a4l-9000000000-96d65c99aae5d2fbd6af2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Octenyl propanoate 10V, Negative-QTOFsplash10-053r-6900000000-277f35e1ddb4e72ca8242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Octenyl propanoate 20V, Negative-QTOFsplash10-05fr-9300000000-097d987655e4510843fc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Octenyl propanoate 40V, Negative-QTOFsplash10-0a4i-9100000000-853fcce13cf15e38504c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Octenyl propanoate 10V, Positive-QTOFsplash10-0a4i-9100000000-7d86820be235947d6d602021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Octenyl propanoate 20V, Positive-QTOFsplash10-0a4i-9000000000-b6e5e1356f8d51d14a112021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Octenyl propanoate 40V, Positive-QTOFsplash10-0a4i-9000000000-a9f015f61b09bc7e8ead2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Octenyl propanoate 10V, Negative-QTOFsplash10-00b9-4900000000-65fac8a21280d4eee6cf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Octenyl propanoate 20V, Negative-QTOFsplash10-00di-9200000000-2078be0a4336e2b37ab02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Octenyl propanoate 40V, Negative-QTOFsplash10-05fr-9000000000-d6936e3bdb92037b8c3d2021-09-22Wishart 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 IDFDB018370
KNApSAcK IDNot Available
Chemspider ID9216580
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11041412
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1130941
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.