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Ketoisovaleric acid

CAT: 0607-B7892-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0607-B7892-100Size:100 mg
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Description
An abnormal metabolite originated from the incomplete breakdown of branched-chain amino acids
CAS Number
759-05-7
Product Name Alternative
3-methyl-2-oxobutanoic acid
Purity
0.98
Form
A colorless liquid
Solubility
≥11.6 mg/mL in DMSO; ≥27.05 mg/mL in H2O; ≥76.5 mg/mL in EtOH
Smiles
CC(C(C(O)=O)=O)C
Molecular Formula
C5H8O3
Molecular Weight
116.12
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

3-Methyl-2-oxobutanoic acid

3-methyl-2-oxobutanoic acid is a 2-oxo monocarboxylic acid that is the 2-oxo derivative of isovaleric acid. It has a role as a Saccharomyces cerevisiae metabolite and a human metabolite. It is a branched-chain keto acid and a 2-oxo monocarboxylic acid. It is functionally related to a butyric acid. It is a conjugate acid of a 3-methyl-2-oxobutanoate. It is a tautomer of a 2-hydroxy-3-methyl-2-butenoic acid.

CAS Number759-05-7
PubChem CID49
IUPAC Name3-methyl-2-oxobutanoic acid
Molecular FormulaC5H8O3
Molecular Weight116.11
XLogP0.7
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count8
Formal Charge0
Complexity115
SMILES
CC(C)C(=O)C(=O)O
InChI
InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
InChIKey
QHKABHOOEWYVLI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Methyl-2-oxobutanoic acid
CAS: 759-05-7
CID: 49
Formula: C5H8O3
MW: 116.11
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight116.11
XLogP30.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass116.047344113
Monoisotopic Mass116.047344113
Topological Polar Surface Area54.4 Ų
Heavy Atom Count8
Formal Charge0
Complexity115
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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