Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:08:32 UTC
Update date2018-05-28 23:22:52 UTC
Primary IDFDB009343
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDodecyl propionate
DescriptionIt is used as a food additive .
CAS Number6221-93-8
Structure
Thumb
Synonyms
SynonymSource
Dodecyl propionic acidGenerator
Lauryl propionateHMDB
N-Dodecyl propanoateHMDB
Propanoic acid, dodecyl esterHMDB
Propionic acid, dodecyl esterHMDB
Propionic acid, dodecyl ester (8ci)HMDB
Propionic acid, laurinyl esterHMDB
N-dodecyl propanoatebiospider
Propionic acid, dodecyl ester (8CI)biospider
Predicted Properties
PropertyValueSource
Water Solubility0.00032 g/LALOGPS
logP6.43ALOGPS
logP5.5ChemAxon
logS-5.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity72.72 m³·mol⁻¹ChemAxon
Polarizability32.31 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC15H30O2
IUPAC namedodecyl propanoate
InChI IdentifierInChI=1S/C15H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-17-15(16)4-2/h3-14H2,1-2H3
InChI KeyFVGJPCFYGPKBKJ-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCOC(=O)CC
Average Molecular Weight242.3975
Monoisotopic Molecular Weight242.224580204
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 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, Positivesplash10-0a4i-9500000000-3db0696f1cb2df265512View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-4490000000-d2ecdf5cb2265322fdf8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066r-9810000000-638b21d5d2c04a4b9312View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9200000000-1fc41c73262018df9bc8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052f-8290000000-da46c02add7d7d5be945View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fr-9210000000-2e96641b13e29c423816View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9200000000-977967a022d9ff286b8aView in MoNA
ChemSpider ID72585
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID80354
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32250
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID1085
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1021421
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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference