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Showing Compound 2-Octenyl butyrate (FDB017293)

Record Information
Version1.0
Creation date2010-04-08 22:13:00 UTC
Update date2015-07-20 23:37:21 UTC
Primary IDFDB017293
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number84642-60-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
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
(E)-Oct-2-enyl butyratebiospider
2-Octen-1-yl butyrate, trans-biospider
2-Octenyl butanoate, (E)-biospider
Butanoic acid, 2-octenyl ester, (E)-biospider
Predicted 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
Chemical FormulaC12H22O2
IUPAC name(2Z)-oct-2-en-1-yl butanoate
InChI IdentifierInChI=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
Isomeric SMILESCCCCC\C=C/COC(=O)CCC
Average Molecular Weight198.3019
Monoisotopic Molecular Weight198.161979948
Classification
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

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Biological role:

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 72.68%; H 11.18%; O 16.14%DFC
Melting PointNot Available
Boiling PointBp8 112-113°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive Indexn20D 1.4365DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Octenyl butyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-074l-9300000000-777a88d2db6eb00adf24Spectrum
Predicted GC-MS2-Octenyl butyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ot-3900000000-fa8931fcc1617f849e1cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-7900000000-36d035b3e6a8e369da89Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-557fc796699c5e33b256Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kb-6900000000-7f83e8e4d8d0db9c4602Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-9200000000-a1a2ccdcbb73c6f10153Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9100000000-2834e7d28f03e0ee02bbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004j-2900000000-6c7e2bbbc3e037c67066Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-9800000000-90e90ed092943f45e8a5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9000000000-a6a71a972d253dd8ffc0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05ai-9100000000-84a84c8f9aba07242ee4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ac3-9000000000-ca02b43c12ecea59bb07Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-b5df6bbdc9c966388bedSpectrum
NMRNot Available
ChemSpider ID30777232
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5362591
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38081
CRC / DFC (Dictionary of Food Compounds) IDBSM88-S:KWZ20-C
EAFUS ID2778
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1036641
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
waxy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
berry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference