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2-Methylbutyric Acid

CAT: 1299-RG-A260477-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RG-A260477-01Size:10 mg
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CAS Number
116-53-0
Synonyms
2-Methylbutyric Acid
Molecular Formula
C5H10O2
Molecular Weight
102.13
Product Name Synonym
2-Methylbutyric Acid

Chemical Information

2-Methylbutanoic Acid

2-methylbutyric acid is a methylbutyric acid comprising a butyric acid core carrying a 2-methyl substituent. Produced from amino acid leucine during nutrient starvation in bacteria. It has a role as a bacterial metabolite and a human metabolite. It is a conjugate acid of a 2-methylbutyrate.

CAS Number116-53-0
PubChem CID8314
IUPAC Name2-methylbutanoic acid
Molecular FormulaC5H10O2
Molecular Weight102.13
XLogP1.2
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count7
Formal Charge0
Complexity68
SMILES
CCC(C)C(=O)O
InChI
InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)
InChIKey
WLAMNBDJUVNPJU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Methylbutanoic Acid
CAS: 116-53-0
CID: 8314
Formula: C5H10O2
MW: 102.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight102.13
XLogP31.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass102.068079557
Monoisotopic Mass102.068079557
Topological Polar Surface Area37.3 Ų
Heavy Atom Count7
Formal Charge0
Complexity68.5
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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OR1025147-012-Methylbutyric Acid
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