5-Methyl-2,3-hexanedione

Name: 5-Methyl-2,3-hexanedione
Brand: Jinan Shenghe Chemical Co., Ltd.
SKU: 160306

CAS 13706-86-0C7H12O2MW 128.08 g/mol

5-Methyl-2,3-hexanedione (CAS 13706-86-0) — formula C7H12O2, molecular weight 128.08 g/mol.

Specifications

CAS Number13706-86-0

Molecular FormulaC7H12O2

Molecular Weight128.08 g/mol

Boiling Point138 °C

LogP0.9

Purchase Profile

What this product is

5-Methyl-2,3-hexanedione is a chemical compound with CAS registry number 13706-86-0 and molecular formula C7H12O2 (molecular weight 128.08 g/mol).

Identification

CAS number: 13706-86-0

Its molecular formula C7H12O2 comprises 7 C, 12 H, 2 O atoms.

Also known as: 5-Methyl-2,3-hexanedione · Methylhexanedione

Frequently Asked Questions

What is the CAS number of 5-Methyl-2,3-hexanedione?

The CAS registry number of 5-Methyl-2,3-hexanedione is 13706-86-0.

What is the molecular formula and molecular weight of 5-Methyl-2,3-hexanedione?

Molecular formula C7H12O2, molecular weight 128.08 g/mol.

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

It is also registered under: 5-Methyl-2,3-hexanedione, Methylhexanedione.

PubChem Public Data

Public-database records for 5-Methyl-2,3-hexanedione (CAS 13706-86-0), reproduced here for independent cross-checking.

Safety classification and hazard statements

Reported hazard statements	H317 (91.7%)

H317 (91.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Regulatory listings

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

Physical description and handling notes

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

Reported physical properties

沸点	138 °C
密度	0.908 (22 °C)
折射率	1.408-1.414

How this substance is indexed

CAS Registry Number	13706-86-0
PubChem CID	26204
分子式	C7H12O2
分子量	128.08 g/mol
IUPAC 名称	5-methylhexane-2,3-dione
InChIKey	PQCLJXVUAWLNSV-UHFFFAOYSA-N
UNII（FDA）	ZI95KZ32L4
ChEBI 编号	CHEBI:173493
FEMA 编号	3190
JECFA 编号	414

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.

Names this substance appears under

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

Computed molecular descriptors

分子量	128.17
XLogP3	0.9
氢键供体数	0
氢键受体数	2
可旋转键数	3
精确质量	128.083729621
单同位素质量	128.083729621
拓扑极性表面积	34.1
重原子数	9
形式电荷	0

Database abstract

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. 沸点: 138 °C; 密度: 0.908 (22 °C); Refractive Index: 1.408-1.414.

Source: PubChem / Wikidata; the batch COA governs where values differ.

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