W319104

2-Methylhexanoic acid

≥99%, FG

• Synonym(s): 2-Methylcaproic acid
• Linear Formula: CH₃(CH₂)₃CH(CH₃)COOH
• CAS Number: 4536-23-6
• Molecular Weight: 130.18
• FEMA Number: 3191
• Beilstein/REAXYS Number: 1721227
• EC Number: 224-883-9
• Council of Europe no.: 582
• MDL number: MFCD00002674
• UNSPSC Code: 12164502
• PubChem Substance ID: 24901542
• Flavis number: 8.035
• NACRES: NA.21

Properties

• biological source: synthetic
• Quality Level: 400
• grade: FG; Fragrance grade; Halal; Kosher
• agency: follows IFRA guidelines; meets purity specifications of JECFA
• reg. compliance: EU Regulation 1223/2009; EU Regulation 1334/2008 & 178/2002
• assay: ≥99%
• refractive index: n20/D 1.422 (lit.)
• bp: 209-210 °C (lit.)
• density: 0.918 g/mL at 25 °C (lit.)
• application(s): flavors and fragrances
• documentation: see Safety & Documentation for available documents
• food allergen: no known allergens
• fragrance allergen: no known allergens
• organoleptic: fatty; lard; oily; acidic
• SMILES string: CCCCC(C)C(O)=O
• InChI: 1S/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
• InChI key: CVKMFSAVYPAZTQ-UHFFFAOYSA-N

Description

General description

2-methylhexanoic acid has been identified as one of the volatile flavor compounds in the peel and pulp of doum fruit.

Application

• Update to RIFM fragrance ingredient safety assessment, 2-methylhexanoic acid, CAS registry number 4536-23-6.: This study updates the safety assessment of 2-methylhexanoic acid used in fragrance applications (Api et al., 2024).


• Sustainable Biocatalytic Procedure for Obtaining New Branched Acid Esters.: This paper presents a novel biocatalytic method for synthesizing branched acid esters, utilizing 2-methylhexanoic acid as a precursor (Montiel et al., 2021).

Safety Information

• pictograms: GHS02,GHS05
• signalword: Danger
• hcodes: H226,H314
• pcodes: P210 - P233 - P240 - P280 - P303 + P361 + P353 - P305 + P351 + P338
• Hazard Classifications: Eye Dam. 1 - Flam. Liq. 3 - Skin Corr. 1B
• Storage Class: 3 - Flammable liquids
• wgk_germany: WGK 2
• flash_point_f: 134.6 °F - closed cup
• flash_point_c: 57 °C - closed cup
• ppe: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter