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
Description2-Ethylbutanoic acid, also known as 2-ethylbutanoate or alpha-ethylbutyric acid, belongs to the class of organic compounds known as branched fatty acids. These are fatty acids containing a branched chain. 2-Ethylbutanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number88-09-5
Structure
Thumb
Synonyms
SynonymSource
2-EthylbutanoateGenerator
2-Ethyl-butyric acidHMDB
2-Ethyl-butyrateHMDB
(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
Diethyl-acetic acidHMDB
Diethylacetic acidHMDB
FEMA 2429HMDB
Pentane-3-carboxylic acidHMDB
Diethyl acetateGenerator
(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
BioavailabilityYesChemAxon
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
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 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 KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-007c-9000000000-dbe4308a7aba1f8b1fdfJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-007c-9000000000-dbe4308a7aba1f8b1fdfJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00vl-9100000000-5476a8a41cb951ffee24JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9200000000-ef619e3db9bb76f469cfJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-7900000000-d0f2c7acd46b28905b8eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9200000000-7d9fea82e813c2f83b15JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0096-9000000000-af987f811e7a646f50c3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-4900000000-887e435df0b4ac88f541JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00xr-9400000000-08331dd6d7c9cc7947c0JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00xu-9000000000-d39604dbae21a94e0a18JSpectraViewer
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
Food Biomarker OntologyNot Available
VMH 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