Record Information
Version1.0
Creation date2010-04-08 22:11:46 UTC
Update date2015-07-20 23:16:38 UTC
Primary IDFDB015309
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAllyl 10-undecenotate
DescriptionAllyl undecylenate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Allyl undecylenate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number7493-76-7
Structure
Thumb
Synonyms
SynonymSource
Allyl undecylenic acidGenerator
10-Undecenoic acid, 2-propen-1-yl esterHMDB
10-Undecenoic acid, 2-propenyl esterHMDB
10-Undecenoic acid, allyl esterHMDB
10-Undecenoic acid, allyl ester (8ci)HMDB
2-Propenyl 10-undecenoateHMDB
Allyl 10-undecenoateHMDB
Allyl undec-10-enoateHMDB
Allyl 10-undecenotic acidGenerator
Allyl undecylenatedb_source
FEMA 2044db_source
Predicted Properties
PropertyValueSource
Water Solubility0.0015 g/LALOGPS
logP4.83ALOGPS
logP4.61ChemAxon
logS-5.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity68.05 m³·mol⁻¹ChemAxon
Polarizability28.16 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC14H24O2
IUPAC nameprop-2-en-1-yl undec-10-enoate
InChI IdentifierInChI=1S/C14H24O2/c1-3-5-6-7-8-9-10-11-12-14(15)16-13-4-2/h3-4H,1-2,5-13H2
InChI KeyVJOZUTGJXVDWDJ-UHFFFAOYSA-N
Isomeric SMILESC=CCCCCCCCCC(=O)OCC=C
Average Molecular Weight224.3392
Monoisotopic Molecular Weight224.177630012
Classification
Description belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • 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:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.95%; H 10.78%; O 14.26%DFC
Melting PointNot Available
Boiling PointBp30 180°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd 0.93DFC
Refractive Indexn23D 1.4479DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000f-9500000000-4e122df6c50610ae913aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1690000000-43991dccada3ee99da63JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0693-9820000000-9bcea53aa5401d2042bdJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-d88f0c1967b7761daa04JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00xr-1980000000-708c38315d05eff72fd8JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00lr-2910000000-0c954d1138bfe10abc1dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05n3-9600000000-96be237df4a2c2d013a9JSpectraViewer
ChemSpider ID55340
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61412
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36424
CRC / DFC (Dictionary of Food Compounds) IDGZX43-E:JZL80-M
EAFUS ID128
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1003051
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
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pineapple
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy
  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