Record Information
Version1.0
Creation date2010-04-08 22:05:37 UTC
Update date2015-07-20 21:50:18 UTC
Primary IDFDB003009
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name10-Undecenyl acetate
DescriptionFlavouring ingredient
CAS Number112-19-6
Structure
Thumb
Synonyms
SynonymSource
10-Undecenyl acetic acidGenerator
1-Undecen-11-yl acetateHMDB
10-Hendecen-1-yl acetateHMDB
10-Hendecenyl acetateHMDB
10-Undecen-1-ol acetateHMDB
10-Undecen-1-ol, 1-acetateHMDB
10-Undecen-1-ol, acetateHMDB
10-Undecen-1-yl acetateHMDB
Acetate C-11HMDB
FEMA 3096HMDB
N-Undecylenic acetateHMDB
Undec-10-enyl acetateHMDB
Undecenyl acetateHMDB
Undecylenyl acetateHMDB
Undec-10-en-1-yl acetic acidGenerator
Predicted Properties
PropertyValueSource
Water Solubility0.0011 g/LALOGPS
logP5ALOGPS
logP4.05ChemAxon
logS-5.3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity63.54 m³·mol⁻¹ChemAxon
Polarizability27.04 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC13H24O2
IUPAC nameundec-10-en-1-yl acetate
InChI IdentifierInChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-15-13(2)14/h3H,1,4-12H2,2H3
InChI KeyVCVAXEYHJAFRGM-UHFFFAOYSA-N
Isomeric SMILESCC(=O)OCCCCCCCCCC=C
Average Molecular Weight212.3285
Monoisotopic Molecular Weight212.177630012
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 73.54%; H 11.39%; O 15.07%DFC
Melting PointNot Available
Boiling PointBp7 125-127°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 0.88DFC
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00kf-9000000000-9fada76dac1e8313efbdView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00kf-9000000000-9fada76dac1e8313efbdView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9400000000-74bd96f5c827f81826c9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-1690000000-1660163a6a83c3365986View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-4910000000-efaf82e24c2dcdde4c35View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9300000000-1ca3ef381a28c9353f48View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-5290000000-4d9b2b63d8e4dbc591c1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9220000000-416dbf81ba94dac6b334View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9100000000-22d0c794e647eb2aaa6cView in MoNA
ChemSpider ID54994
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61035
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31017
CRC / DFC (Dictionary of Food Compounds) IDCPX57-B:CPX58-C
EAFUS ID3811
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1006581
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
fresh
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
clean
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
laundered cloths
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose
  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