Record Information
Version1.0
Creation date2010-04-08 22:09:52 UTC
Update date2019-11-26 03:05:38 UTC
Primary IDFDB011870
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(S)-2-Methylbutanoic acid
Description(S)-2-Methylbutanoic acid, also known as (S)-a-methylbutanoate, belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. Based on a literature review a small amount of articles have been published on (S)-2-Methylbutanoic acid.
CAS Number1730-91-2
Structure
Thumb
Synonyms
SynonymSource
(S)-alpha-Methylbutanoic acidChEBI
(S)-a-MethylbutanoateGenerator
(S)-a-Methylbutanoic acidGenerator
(S)-alpha-MethylbutanoateGenerator
(S)-Α-methylbutanoateGenerator
(S)-Α-methylbutanoic acidGenerator
(S)-2-MethylbutanoateGenerator
(+)-(S)-2-Methylbutanoic acidHMDB
(+)-2-Methylbutanoic acidHMDB
(+)-2-Methylbutyric acidHMDB
(+)-alpha-Methylbutyric acidHMDB
(2S)-2-Methylbutanoic acidHMDB
(S)-(+)-2-Methylbutyric acidHMDB
(S)-2-Methylbutyric acidHMDB
2-Methyl-(2S)-butanoic acidHMDB
2-Methyl-(S)-butanoic acidHMDB
Butyric acid, 2-methyl-, (S)- (8ci)HMDB
Butyric acid, 2-methyl-, L- (6ci)HMDB
S-(+)-2-Methylbutanoic acidHMDB
(S)-2-Methylbutanoic acidChEBI
(S)-2-MethylbutyrateGenerator
(S)-α-methylbutanoateGenerator
(S)-α-methylbutanoic acidGenerator
Butanoic acid, 2-methyl-, (2S)-manual
Butanoic acid, 2-methyl-, (S)-manual
Butyric acid, 2-methyl-, (S)- (8CI)manual
Butyric acid, 2-methyl-, L- (6CI)manual
Predicted Properties
PropertyValueSource
Water Solubility57.2 g/LALOGPS
logP1.47ALOGPS
logP1.46ChemAxon
logS-0.25ALOGPS
pKa (Strongest Acidic)4.97ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity26.45 m³·mol⁻¹ChemAxon
Polarizability10.98 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H10O2
IUPAC name(2S)-2-methylbutanoic acid
InChI IdentifierInChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1
InChI KeyWLAMNBDJUVNPJU-BYPYZUCNSA-N
Isomeric SMILESCC[C@H](C)C(O)=O
Average Molecular Weight102.1317
Monoisotopic Molecular Weight102.068079564
Classification
Description Belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMethyl-branched fatty acids
Alternative Parents
Substituents
  • Methyl-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 stateNot Available
Physical DescriptionNot Available
Mass CompositionC 58.80%; H 9.87%; O 31.33%DFC
Melting PointNot Available
Boiling PointBp15 76-78°DFC
Experimental Water SolubilityNot Available
Experimental logP1.18HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(S)-2-Methylbutanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-056r-9000000000-79d087e0de5177254e25Spectrum
Predicted GC-MS(S)-2-Methylbutanoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05dr-9200000000-d03c368f82e8aafbbf2eSpectrum
Predicted GC-MS(S)-2-Methylbutanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(S)-2-Methylbutanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-8900000000-5805fdbaf903d5c4fd44Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9100000000-2c0ab483ea6c382d58ebSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-4194aff1e660af5a6473Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1900000000-f75d538fe0cfd19adf2bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pb9-9600000000-fa809749116e6af5c680Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-dd705ef710503eacd311Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0zg0-9500000000-ebceed22ebf0c3f30cbfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-ee8b144eb008ebfb745cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-b0c600bc4b289c4f5f6dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-4c159e60dacc58e6ba98Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-2900000000-3de63f631f358f44d663Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-49980d35bd5bcf94041bSpectrum
NMRNot Available
ChemSpider ID395556
ChEMBL IDCHEMBL1162482
KEGG Compound IDNot Available
Pubchem Compound ID448893
Pubchem Substance IDNot Available
ChEBI ID38655
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33742
CRC / DFC (Dictionary of Food Compounds) IDDCL63-Q:HBJ26-I
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDSMB
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference