Methylhexanedione

Description

5-Methyl-2,3-hexanedione is identified by CAS 13706-86-0, molecular formula C7H12O2 and molecular weight 128.08 g/mol. UNII ZI95KZ32L4; ChEBI 173493; InChIKey PQCLJXVUAWLNSV-UHFFFAOYSA-N. Boiling Point: 138 °C; Density: 0.908 (22 °C); Refractive Index: 1.408-1.414.

Identification

CAS Registry Number	13706-86-0
PubChem CID	26204
Molecular formula	C7H12O2
Molecular weight	128.08 g/mol
IUPAC name	5-methylhexane-2,3-dione
InChIKey	PQCLJXVUAWLNSV-UHFFFAOYSA-N
UNII (FDA)	ZI95KZ32L4
ChEBI ID	CHEBI:173493
FEMA number	3190
JECFA number	414

Computed Descriptors

Molecular Weight	128.17
XLogP3	0.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	128.083729621
Monoisotopic Mass	128.083729621
Topological Polar Surface Area	34.1
Heavy Atom Count	9
Formal Charge	0

Physical & Chemical Properties

Boiling Point	138 °C
Density	0.908 (22 °C)
Refractive Index	1.408-1.414

Physical description & handling notes

• yellowish liquid oil with a butter odour
• slightly soluble in water; miscible with alcohol, propylene glycol, and glycerol
• (in ethanol)

Regulatory Status

Regulatory & Food Contact	EU Flavoring substances FDA Substance added to food: FLAVOR ENHANCER, 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	H317 (91.7%)

Documented Uses

• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
• Flavoring Agents -> JECFA Flavorings Index
• 5-Methyl-2,3-hexanedione; 2,3-Hexanedione, 5-methyl-; Acetyl isopentanoyl
• IFRA 51st Amendment - Guidance for the use of IFRA Standards
• Prohibition: This material should not be used as a fragrance ingredient
• This material should not be used as a fragrance ingredient.

Synonyms

5-Methylhexane-2,3-dione; 5-Methyl-2,3-hexanedione; 13706-86-0; Acetyl isovaleryl; 2,3-HEXANEDIONE, 5-METHYL-; Acetylisopentanoyl; Acetyl isopentanoyl; Acetylisovaleryl; 2-Methylhexa-4,5-dione; FEMA No. 3190; DTXSID7049215; EINECS 237-241-8; UNII-ZI95KZ32L4; Isobutylmethylglyoxal; BRN 1745751; ZI95KZ32L4

Frequently Asked Questions

What are the CAS number and molecular formula of 5-Methyl-2,3-hexanedione?

CAS 13706-86-0; molecular formula C7H12O2; molecular weight 128.08 g/mol.

What other names is 5-Methyl-2,3-hexanedione known by?

5-Methylhexane-2,3-dione, 5-Methyl-2,3-hexanedione, 13706-86-0, Acetyl isovaleryl, 2,3-HEXANEDIONE, 5-METHYL-, Acetylisopentanoyl.

What is the regulatory status of 5-Methyl-2,3-hexanedione?

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

Is 5-Methyl-2,3-hexanedione classified as hazardous?

Hazard statements reported: H317.

What are the key physical properties of 5-Methyl-2,3-hexanedione?

Boiling Point: 138 °C; Density: 0.908 (22 °C); Refractive Index: 1.408-1.414.

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.