Metabolomics Structure Database

 
MW REGNO: 142
Common Name:alpha-methyl butyric Acid
Systematic Name:2-methyl-butanoic acid
RefMet Name:2-Methylbutyric acid
Synonyms: [PubChem Synonyms]
Exact Mass:
102.0681 (neutral)    Calculate m/z:
Formula:C5H10O2
InChIKey:WLAMNBDJUVNPJU-UHFFFAOYSA-N
LIPID MAPS Category:Fatty Acyls [FA]
LIPID MAPS mainclass:Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:Branched fatty acids [FA0102]
Massbank MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
SMILES:CCC(C)C(=O)O
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:8314
LIPID MAPS ID:LMFA01020072
CHEBI ID:37070
HMDB ID:HMDB0002176
KEGG ID:C18319
Chemspider ID:8012
METLIN ID:6528
NP-MRD ID(NMR):NP0000690
Plant Metabolite Hub(Pmhub):MS000026523

Calculated physicochemical properties (?):

Heavy Atoms: 7  
Rings: 0  
Aromatic Rings: 0  
Rotatable Bonds: 2  
van der Waals Molecular volume: 110.00 Å3 molecule-1  
Toplogical Polar Sufrace Area: 37.30 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 2  
logP: 1.12  
Molar Refractivity: 27.09  
Fraction sp3 Carbons: 0.80  
sp3 Carbons: 4  

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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