Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:08:30 UTC
Update date2018-05-28 23:22:02 UTC
Primary IDFDB009271
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namecis-4-Decenyl acetate
DescriptionIt is used as a food additive .
CAS Number67452-27-1
Structure
Thumb
Synonyms
SynonymSource
4Z-Decenyl acetic acidGenerator
(Z)-4-Decen-1-yl, acetateHMDB
2-(1,3-Dithiolan-2-ylidene)-3,3,3-trifluoropropanenitrileHMDB
2-[1,3]Dithiolan-2-ylidene-3,3,3-trifluoro-propionitrileHMDB
4-Decenyl acetate (Z)HMDB
4-decenyl Acetate (z)biospider
Predicted Properties
PropertyValueSource
Water Solubility0.0073 g/LALOGPS
logP4.85ALOGPS
logP3.55ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity60.01 m³·mol⁻¹ChemAxon
Polarizability24.61 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H22O2
IUPAC name(4Z)-dec-4-en-1-yl acetate
InChI IdentifierInChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h7-8H,3-6,9-11H2,1-2H3/b8-7-
InChI KeyOVBJYGLPPVUWAV-FPLPWBNLSA-N
Isomeric SMILESCCCCC\C=C/CCCOC(C)=O
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
  • 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 Descriptors
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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9400000000-95929bcc05c4462fba71View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-a9e715c9ad00b7f85025View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-6900000000-d774e1f0895a0f5baf37View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-e2f0dbc32dfa43602616View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-3900000000-36209ec56c420a70e90fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9400000000-ac8d92ebdcbba4588b4dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9100000000-2d18cccb0c9b2321fd88View in MoNA
ChemSpider ID4509660
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5352830
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32214
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID854
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1584341
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
oily
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  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.
spicy
  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