Record Information
Version1.0
Creation date2010-04-08 22:05:46 UTC
Update date2019-11-26 02:59:00 UTC
Primary IDFDB003347
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Octenyl acetate
Description2-Octenyl acetate, also known as fema 3516, belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. 2-Octenyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number3913-80-2
Structure
Thumb
Synonyms
SynonymSource
2-Octenyl acetic acidGenerator
(e)-2-Octenyl acetateHMDB
(e)-Oct-2-enyl acetateHMDB
2-Octen-1-ol, 1-acetateHMDB
2-Octen-1-ol, acetateHMDB
2-Octen-1-yl acetateHMDB
Acetate(e)-2-octen-1-olHMDB
e-2-Octenyl acetateHMDB
FEMA 3516HMDB
Oct-2-enyl acetateHMDB
trans-2-Octen-1-yl acetateHMDB
trans-2-Octenyl acetateHMDB
(2Z)-Oct-2-en-1-yl acetic acidGenerator
(E)-Oct-2-enyl acetatebiospider
2-Octen-1-ol, acetate, (E)-biospider
2-Octen-1-yl acetate, trans-biospider
2-Octenyl acetatedb_source
2-Octenyl acetate, (E)-biospider
2-Octenyl acetate, trans-biospider
E-2-Octenyl acetatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.067 g/LALOGPS
logP3.91ALOGPS
logP2.82ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity50.65 m³·mol⁻¹ChemAxon
Polarizability20.39 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H18O2
IUPAC name(2Z)-oct-2-en-1-yl acetate
InChI IdentifierInChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-12-10(2)11/h7-8H,3-6,9H2,1-2H3/b8-7-
InChI KeyMBRLTLPMVMFRTJ-FPLPWBNLSA-N
Isomeric SMILESCCCCC\C=C/COC(C)=O
Average Molecular Weight170.2487
Monoisotopic Molecular Weight170.13067982
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
  • 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:

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 70.55%; H 10.66%; O 18.80%DFC
Melting PointNot Available
Boiling PointBp13 82-84°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 1.4333DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ox-9200000000-00661d4a171842d05f2eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0229-1900000000-6813a8e825d223502c33JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-3900000000-7151aa65b457f55390e0JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-fa5848f4cd06105be85dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-066r-4900000000-fb9dcc26bf6298aae268JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9200000000-b6e016efa845f6735916JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9100000000-2c99879f6fc290bc6c16JSpectraViewer
ChemSpider ID10231886
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID12807117
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31297
CRC / DFC (Dictionary of Food Compounds) IDBSM88-S:CWC71-X
EAFUS ID2777
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1036631
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
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
aldehydic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
melon
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pear
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tropical
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
earthy
  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