Record Information
Version1.0
Creation date2010-04-08 22:11:38 UTC
Update date2015-07-20 23:14:26 UTC
Primary IDFDB015066
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Propenyl 2-ethylbutanoate
DescriptionFlavouring ingredient
CAS Number7493-69-8
Structure
Thumb
Synonyms
SynonymSource
2-Propenyl 2-ethylbutanoic acidGenerator
2-Propenyl 2-ethylbutyrateHMDB
Allyl 2-ethyl butyrateHMDB
Allyl 2-ethylbutanoateHMDB
Allyl 2-ethylbutyrateHMDB
Butanoic acid, 2-ethyl-, 2-propen-1-yl esterHMDB
Butanoic acid, 2-ethyl-, 2-propenyl esterHMDB
Butyric acid, 2-ethyl-, 2-propenyl esterHMDB
Butyric acid, 2-ethyl-, allyl esterHMDB
Butyric acid, 2-ethyl-, allyl ester (8ci)HMDB
2-Propenyl 2-ethylbutanoatedb_source
Butyric acid, 2-ethyl-, allyl ester (8CI)biospider
Predicted Properties
PropertyValueSource
Water Solubility1.14 g/LALOGPS
logP3.05ALOGPS
logP2.79ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity44.98 m³·mol⁻¹ChemAxon
Polarizability18.15 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H16O2
IUPAC nameprop-2-en-1-yl 2-ethylbutanoate
InChI IdentifierInChI=1S/C9H16O2/c1-4-7-11-9(10)8(5-2)6-3/h4,8H,1,5-7H2,2-3H3
InChI KeyNBKXNUWCFMZFMM-UHFFFAOYSA-N
Isomeric SMILESCCC(CC)C(=O)OCC=C
Average Molecular Weight156.2221
Monoisotopic Molecular Weight156.115029756
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
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 69.19%; H 10.32%; O 20.48%DFC
Melting PointMp 165-167°DFC
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 Indexn15D 1.4240DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9100000000-753e8295411468e511d3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4l-8900000000-0be01589ca8ca713ed08View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9100000000-d7b4be5213f3891fed0aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-6f0ca53871912e76e716View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-3900000000-5be9470a61fcb0cad29eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01b9-8900000000-384dd6a62aa2683536d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00y0-9100000000-a0ee54461bdd853d2696View in MoNA
ChemSpider ID55337
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61408
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36208
CRC / DFC (Dictionary of Food Compounds) IDCTW86-G:JYB38-A
EAFUS ID106
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1027771
SuperScent ID61408
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. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
nut
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruit
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
peach-pit
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cherry-pit
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ethereal
  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