4-methyl-2-oxovaleric acid

Description

4-methyl-2-oxovaleric acid · CAS 816-66-0 · C6H10O3. UNII 4GUJ8AH400. Boiling Point: 251 °C; Melting Point: 8 - 10 °C; Solubility: 32 mg/mL.

Identification

CAS Registry Number	816-66-0
PubChem CID	70
Molecular formula	C6H10O3
IUPAC name	4-methyl-2-oxopentanoic acid
UNII (FDA)	4GUJ8AH400
FEMA number	3871
JECFA number	633

Computed Descriptors

Molecular Weight	130.14
XLogP3	0.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	130.062994177
Monoisotopic Mass	130.062994177
Topological Polar Surface Area	54.4
Heavy Atom Count	9
Formal Charge	0

Physical & Chemical Properties

Boiling Point	251 °C
Melting Point	8 - 10 °C
Solubility	32 mg/mL
Density	1.053-1.058
Refractive Index	1.432-1.442

Physical description & handling notes

• Liquid
• Pale yellow liquid; fruity aroma
• Soluble in water
• Soluble (in ethanol)

Regulatory Status

Regulatory & Food Contact	EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Fruit No safety concern at current levels of intake when used as a flavouring agent

GHS Hazard Classification

Reported hazard statements	H314 (100%)

Documented Uses

• This is an endogenously produced metabolite found in the human body. It is used in metabolic reactions, catabolic reactions or waste generation.
• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
• Flavoring Agents -> JECFA Flavorings Index
• Pentanoic acid, 4-methyl-2-oxo-: ACTIVE
• 2-Methyl-3-Hydroxybutryl CoA Dehydrogenase Deficiency
• 3-Hydroxy-3-Methylglutaryl-CoA Lyase Deficiency

Synonyms

4-methyl-2-oxopentanoic acid; 816-66-0; 4-Methyl-2-oxovaleric acid; alpha-Ketoisocaproic acid; 2-OXO-4-METHYLPENTANOIC ACID; 2-Oxoisocaproate; 2-Oxoisocaproic acid; 4-methyl-2-oxopentanoate; Pentanoic acid, 4-methyl-2-oxo-; alpha-oxoisocaproate; 2-Oxo-4-methylvaleric acid; 2-Oxoleucine; 2-ketoisocaproate; 2-oxo-4-methylpentanoate; alpha-keto-isocaproic acid; 2-keto-4-Methylvaleric acid

Frequently Asked Questions

What are the CAS number and molecular formula of 4-methyl-2-oxovaleric acid?

CAS 816-66-0; molecular formula C6H10O3; molecular weight — g/mol.

What other names is 4-methyl-2-oxovaleric acid known by?

4-methyl-2-oxopentanoic acid, 816-66-0, 4-Methyl-2-oxovaleric acid, alpha-Ketoisocaproic acid, 2-OXO-4-METHYLPENTANOIC ACID, 2-Oxoisocaproate.

What is the regulatory status of 4-methyl-2-oxovaleric acid?

Documented regulatory listings: EU Flavoring substances; FDA Substance added to food: FLAVORING AGENT OR ADJUVANT; Flavoring Agents.

Is 4-methyl-2-oxovaleric acid classified as hazardous?

Hazard statements reported: H314.

What are the key physical properties of 4-methyl-2-oxovaleric acid?

Boiling Point: 251 °C; Melting Point: 8 - 10 °C; Solubility: 32 mg/mL; Density: 1.053-1.058.

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.