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4-Methyl-2-oxovaleric Acid

CAT: 0572-TRC-M220748-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M220748-50MGSize:50 mg
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CAS Number
816-66-0
Synonyms
4-Methyl-2-oxovaleric acid; 2-Oxoisocaproic acid; Isobutylglyoxylic acid; Ketoleucine
Hazard Statement
Causes severe skin burns and eye damage; UN number: UN3265; Packing Group: III
Purity
>95% (HPLC)
Smiles
CC(C)CC(=O)C(=O)O
Molecular Formula
C6 H10 O3
Molecular Weight
130.14
InChI
InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
Additionnal Information
IUPAC name: 4-methyl-2-oxopentanoic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

4-Methyl-2-oxovaleric acid

4-methyl-2-oxopentanoic acid is a 2-oxo monocarboxylic acid that is pentanoic acid (valeric acid) substituted with a keto group at C-2 and a methyl group at C-4. A metabolite that has been found to accumulate in maple syrup urine disease. It has a role as a human metabolite and an algal metabolite. It is a branched-chain keto acid and a 2-oxo monocarboxylic acid. It is functionally related to a valeric acid. It is a conjugate acid of a 4-methyl-2-oxopentanoate.

CAS Number816-66-0
PubChem CID70
IUPAC Name4-methyl-2-oxopentanoic acid
Molecular FormulaC6H10O3
Molecular Weight130.14
XLogP0.9
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count9
Formal Charge0
Complexity126
SMILES
CC(C)CC(=O)C(=O)O
InChI
InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
InChIKey
BKAJNAXTPSGJCU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Methyl-2-oxovaleric acid
CAS: 816-66-0
CID: 70
Formula: C6H10O3
MW: 130.14
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight130.14
XLogP30.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass130.062994177
Monoisotopic Mass130.062994177
Topological Polar Surface Area54.4 Ų
Heavy Atom Count9
Formal Charge0
Complexity126
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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