Record Information
Version1.0
Creation date2010-04-08 22:05:43 UTC
Update date2018-05-28 23:11:17 UTC
Primary IDFDB003245
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Ethylbutanoic acid
DescriptionOccurs in bread crusts and geranium oiland is also found in tobacco vapours.
CAS Number88-09-5
Structure
Thumb
Synonyms
SynonymSource
Diethyl acetateGenerator
2-Ethyl-butyric acidHMDB
2-Ethyl-butyrateHMDB
2-EthylbutanoateHMDB
(C2H5)2chcoohHMDB
2-Ethyl butanoic acidHMDB
2-Ethyl-butanoic acidHMDB
2-Ethyl-N-butyric acidHMDB
2-Ethylbutyric acidHMDB
2-Ethylbutyric acid, 8ciHMDB
3-Pentane-carboxylic acidHMDB
3-Pentanecarboxylic acidHMDB
a-Ethylbutyric acidHMDB
alpha-Ethylbutyric acidHMDB
alpha-Ethylbuytyric acidHMDB
Diethyl-acetic acidHMDB
Diethylacetic acidHMDB
FEMA 2429HMDB
Pentane-3-carboxylic acidHMDB
Diethyl acetic acidHMDB
(C2H5)2CHCOOHbiospider
α-ethylbutyric acidbiospider
2-Ethyl-n-butyric acidbiospider
2-Ethylbutyric acid, 8CIdb_source
3-Pentane-Carboxylic Acidbiospider
A-ethylbutyric acidbiospider
Acetic acid, diethyl-biospider
Alpha-ethylbutyric acidbiospider
Alpha-ethylbuytyric acidbiospider
Butanoic acid, 2-ethyl-biospider
Butyric acid, 2-ethyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility18.5 g/LALOGPS
logP1.74ALOGPS
logP1.91ChemAxon
logS-0.8ALOGPS
pKa (Strongest Acidic)5.04ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity31.05 m³·mol⁻¹ChemAxon
Polarizability12.92 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H12O2
IUPAC name2-ethylbutanoic acid
InChI IdentifierInChI=1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChI KeyOXQGTIUCKGYOAA-UHFFFAOYSA-N
Isomeric SMILESCCC(CC)C(O)=O
Average Molecular Weight116.1583
Monoisotopic Molecular Weight116.083729628
Classification
Description belongs to the class of organic compounds known as branched fatty acids. These are fatty acids containing a branched chain.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentBranched fatty acids
Alternative Parents
Substituents
  • Branched fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • 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 stateLiquid
Physical DescriptionNot Available
Mass CompositionC 62.04%; H 10.41%; O 27.55%DFC
Melting PointFp -15°DFC
Boiling PointBp13 90°DFC
Experimental Water Solubility18 mg/mL at 20 oCRIEMENSCHNEIDER,W (1986)
Experimental logP1.68SANGSTER (1993)
Experimental pKapKa 4.73 (25°,H2O at)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 0.92DFC
Refractive Indexn20D 1.4132DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-007c-9000000000-dbe4308a7aba1f8b1fdfView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-007c-9000000000-dbe4308a7aba1f8b1fdfView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00vl-9100000000-5476a8a41cb951ffee24View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9200000000-ef619e3db9bb76f469cfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-7900000000-d0f2c7acd46b28905b8eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9200000000-7d9fea82e813c2f83b15View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0096-9000000000-af987f811e7a646f50c3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-4900000000-887e435df0b4ac88f541View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00xr-9400000000-08331dd6d7c9cc7947c0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00xu-9000000000-d39604dbae21a94e0a18View in MoNA
ChemSpider ID6649
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6915
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31221
CRC / DFC (Dictionary of Food Compounds) IDCTW86-G:CTW86-G
EAFUS ID1160
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1021031
SuperScent ID6915
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
sour
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
caramel
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
berry
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
acidic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
whiskey
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
dry
  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