Record Information
Version1.0
Creation date2010-04-08 22:08:53 UTC
Update date2019-11-26 03:03:34 UTC
Primary IDFDB009962
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Octen-3-yl acetate
DescriptionPresent in Mentha subspecies oils, lavender oil, anise hyssop, mushrooms and melon. Flavouring ingredient. [CCD]. 1-Octen-3-yl acetate is found in mushrooms, herbs and spices, and fruits.
CAS Number2442-10-6
Structure
Thumb
Synonyms
SynonymSource
1-Octen-3-ol, 3-acetatebiospider
1-Octen-3-ol, acetatebiospider
1-Octenyl-3-acetatebiospider
1-Pentylallyl acetatebiospider
3-Acetoxy octenebiospider
3-Acetoxy-1-octenebiospider
3-Acetoxyoctenebiospider
Amyl crotonyl acetatebiospider
Amyl vinyl carbinol acetatebiospider
Amyl vinyl carbinyl acetatebiospider
FEMA 3582manual
Oct-1-en-3-yl acetatebiospider
Octen-3-yl acetatebiospider
Octenyl acetatebiospider
Pentyl crotonyl acetatebiospider
Pentyl vinyl carbinol acetatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.064 g/LALOGPS
logP3.45ALOGPS
logP2.93ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.32 m³·mol⁻¹ChemAxon
Polarizability20.14 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H18O2
IUPAC nameoct-1-en-3-yl acetate
InChI IdentifierInChI=1S/C10H18O2/c1-4-6-7-8-10(5-2)12-9(3)11/h5,10H,2,4,6-8H2,1,3H3
InChI KeyDOJDQRFOTHOBEK-UHFFFAOYSA-N
Isomeric SMILESCCCCCC(OC(C)=O)C=C
Average Molecular Weight170.2487
Monoisotopic Molecular Weight170.13067982
Classification
ClassificationNot classified
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
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 IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1-Octen-3-yl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-06r7-9200000000-f81c876d9f3144cd2ed7Spectrum
Predicted GC-MS1-Octen-3-yl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1900000000-d0d3725e8d84606324d02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03fr-5900000000-71d463fb5d9633045c612016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-c4b94eb4086b3beac32d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-016r-1900000000-ab327def8d995019c6bf2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05r0-5900000000-358ccdbd478180778b522016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9300000000-5fa789a6edd1e1c5fb5c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00lr-9100000000-2f92f93a7d93050236442021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-067i-9000000000-d92ee7ceb33644e6826f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066r-9000000000-1ec31eac0adc33652f942021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-2900000000-2b6d806331a3c7a8e9422021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9300000000-b0922ba64b6c0d3544a92021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-07e4de6aacfc7822ca232021-09-24View Spectrum
NMRNot Available
ChemSpider ID16205
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID17121
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32452
CRC / DFC (Dictionary of Food Compounds) IDCWC88-H:QJT16-C
EAFUS ID2776
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1019271
SuperScent ID17121
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
lavender
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fresh
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal
  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.
oily
  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