Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:44:56 UTC
Update Date2022-03-07 02:55:21 UTC
HMDB IDHMDB0037498
Secondary Accession Numbers
  • HMDB37498
Metabolite Identification
Common Name1-Ethenylhexyl butanoate
Description1-Ethenylhexyl butanoate 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 1-Ethenylhexyl butanoate.
Structure
Data?1563863041
Synonyms
ValueSource
1-Ethenylhexyl butanoic acidGenerator
1-Octen-3-ol butyrateHMDB
1-Octen-3-yl butyrateHMDB
1-Pentyl-2-propenyl butyrateHMDB
1-Pentylallyl butyrateHMDB
1-Vinylhexyl butyrateHMDB
Amylvinylcarbinyl butyrateHMDB
Butanoic acid 1-octen-3-yl esterHMDB
Butanoic acid, 1-ethenylhexyl esterHMDB
Butyric acid, 1-pentylallyl esterHMDB
Butyric acid, 1-vinylhexyl esterHMDB
FEMA 3612HMDB
Oct-1-en-3-yl butyrateHMDB
Chemical FormulaC12H22O2
Average Molecular Weight198.3019
Monoisotopic Molecular Weight198.161979948
IUPAC Nameoct-1-en-3-yl butanoate
Traditional Nameoct-1-en-3-yl butanoate
CAS Registry Number16491-54-6
SMILES
CCCCCC(OC(=O)CCC)C=C
InChI Identifier
InChI=1S/C12H22O2/c1-4-7-8-10-11(6-3)14-12(13)9-5-2/h6,11H,3-5,7-10H2,1-2H3
InChI KeyLZWFXVJBIZIHCH-UHFFFAOYSA-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
Disposition

Biological location

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point225.00 to 227.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility5.44 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.500 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.011 g/LALOGPS
logP4.19ALOGPS
logP4.07ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity58.55 m³·mol⁻¹ChemAxon
Polarizability24.37 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]+149.29931661259
DarkChem[M-H]-147.89731661259
DeepCCS[M+H]+151.37430932474
DeepCCS[M-H]-147.51830932474
DeepCCS[M-2H]-185.31330932474
DeepCCS[M+Na]+160.97630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Ethenylhexyl butanoateCCCCCC(OC(=O)CCC)C=C1584.9Standard polar33892256
1-Ethenylhexyl butanoateCCCCCC(OC(=O)CCC)C=C1275.7Standard non polar33892256
1-Ethenylhexyl butanoateCCCCCC(OC(=O)CCC)C=C1287.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Ethenylhexyl butanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-074l-9400000000-064379d436d6db4f47d52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Ethenylhexyl butanoate 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 - 1-Ethenylhexyl butanoate 10V, Positive-QTOFsplash10-0002-3900000000-cc58e25447163225c87f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethenylhexyl butanoate 20V, Positive-QTOFsplash10-03mi-9800000000-9c6035eb6bd265d951f32016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethenylhexyl butanoate 40V, Positive-QTOFsplash10-0596-9100000000-8fcfc93709944d8c039d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethenylhexyl butanoate 10V, Negative-QTOFsplash10-0002-1900000000-a68834da1d716c947d342016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethenylhexyl butanoate 20V, Negative-QTOFsplash10-004j-5900000000-90d8c7118eadb8c57cfe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethenylhexyl butanoate 40V, Negative-QTOFsplash10-05xr-9400000000-e4a51d44b94629af992c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethenylhexyl butanoate 10V, Positive-QTOFsplash10-001i-9100000000-57b3574d6368973ffcbe2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethenylhexyl butanoate 20V, Positive-QTOFsplash10-05uu-9000000000-a14dd139a1fbc341e4002021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethenylhexyl butanoate 40V, Positive-QTOFsplash10-0aor-9100000000-4eca1bc141ccedd5537d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethenylhexyl butanoate 10V, Negative-QTOFsplash10-004i-2900000000-a64b4d3be01a3b3ce2d72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethenylhexyl butanoate 20V, Negative-QTOFsplash10-0570-9800000000-1519fce8b124af9e7e1b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethenylhexyl butanoate 40V, Negative-QTOFsplash10-014i-9000000000-223ac484bec8ed9d80c82021-09-22Wishart 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 IDFDB016573
KNApSAcK IDNot Available
Chemspider ID25950
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound27892
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1037081
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.