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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:21:55 UTC
Update Date2022-03-07 02:55:37 UTC
HMDB IDHMDB0038081
Secondary Accession Numbers
  • HMDB38081
Metabolite Identification
Common Name2-Octenyl butyrate
Description2-Octenyl butyrate 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 significant number of articles have been published on 2-Octenyl butyrate.
Structure
Data?1563863136
Synonyms
ValueSource
2-Octenyl butyric acidGenerator
(e)-2-Octenyl butanoateHMDB
(e)-Oct-2-enyl butyrateHMDB
2-Octenyl ester(e)-butanoic acidHMDB
FEMA 3517HMDB
trans-2-Octen-1-yl butanoateHMDB
trans-2-Octen-1-yl butyrateHMDB
(2Z)-Oct-2-en-1-yl butanoic acidGenerator
Chemical FormulaC12H22O2
Average Molecular Weight198.3019
Monoisotopic Molecular Weight198.161979948
IUPAC Name(2Z)-oct-2-en-1-yl butanoate
Traditional Name(2Z)-oct-2-en-1-yl butanoate
CAS Registry Number84642-60-4
SMILES
CCCCC\C=C/COC(=O)CCC
InChI Identifier
InChI=1S/C12H22O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h8-9H,3-7,10-11H2,1-2H3/b9-8-
InChI KeyGPINUUWEKPNDBB-HJWRWDBZSA-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
  • 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

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point254.00 to 255.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility5.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.705 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.015 g/LALOGPS
logP4.74ALOGPS
logP3.96ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity59.88 m³·mol⁻¹ChemAxon
Polarizability24.31 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]+151.65131661259
DarkChem[M-H]-149.10431661259
DeepCCS[M+H]+150.61730932474
DeepCCS[M-H]-147.20630932474
DeepCCS[M-2H]-184.36730932474
DeepCCS[M+Na]+160.03130932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Octenyl butyrateCCCCC\C=C/COC(=O)CCC1651.0Standard polar33892256
2-Octenyl butyrateCCCCC\C=C/COC(=O)CCC1341.0Standard non polar33892256
2-Octenyl butyrateCCCCC\C=C/COC(=O)CCC1419.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Octenyl butyrate GC-MS (Non-derivatized) - 70eV, Positivesplash10-074l-9300000000-777a88d2db6eb00adf242017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Octenyl butyrate 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 - 2-Octenyl butyrate 10V, Positive-QTOFsplash10-01ot-3900000000-fa8931fcc1617f849e1c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octenyl butyrate 20V, Positive-QTOFsplash10-03di-7900000000-36d035b3e6a8e369da892017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octenyl butyrate 40V, Positive-QTOFsplash10-0006-9000000000-557fc796699c5e33b2562017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octenyl butyrate 10V, Negative-QTOFsplash10-00kb-6900000000-7f83e8e4d8d0db9c46022017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octenyl butyrate 20V, Negative-QTOFsplash10-00kr-9200000000-a1a2ccdcbb73c6f101532017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octenyl butyrate 40V, Negative-QTOFsplash10-00kf-9100000000-2834e7d28f03e0ee02bb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octenyl butyrate 10V, Negative-QTOFsplash10-004j-2900000000-6c7e2bbbc3e037c670662021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octenyl butyrate 20V, Negative-QTOFsplash10-0a4r-9800000000-90e90ed092943f45e8a52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octenyl butyrate 40V, Negative-QTOFsplash10-014i-9000000000-a6a71a972d253dd8ffc02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octenyl butyrate 10V, Positive-QTOFsplash10-05ai-9100000000-84a84c8f9aba07242ee42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octenyl butyrate 20V, Positive-QTOFsplash10-0ac3-9000000000-ca02b43c12ecea59bb072021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Octenyl butyrate 40V, Positive-QTOFsplash10-0a4l-9000000000-b5df6bbdc9c966388bed2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB017293
KNApSAcK IDNot Available
Chemspider ID30777232
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound124355627
PDB IDNot Available
ChEBI ID171819
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036641
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.