1561-11-1

Basic information

• Product Name: 4-METHYLHEXANOIC ACID
• Synonyms: Nsc249817;4-methyl-hexanoicaci;4-ETHYLPENTANOIC ACID;4-METHYLCAPROIC ACID;4-METHYLHEXANOIC ACID;Hexanoic acid, 4-methyl-;4-Methylhexansure
• CAS NO: 1561-11-1
• Molecular Formula: C₇H₁₄O₂
• Molecular Weight: 130.18
• EINECS: 216-336-8
• Product Categories: Chiral Building Blocks;Organic Building Blocks;Carboxylic Acids
• Mol File: 1561-11-1.mol
• Article Data: 9

Chemical Properties

• Melting Point: -80°C
• Boiling Point: 109-112 °C10 mm Hg(lit.)
• Flash Point: 110 °F
• Appearance: /Liquid
• Density: 0.9215
• Vapor Pressure: 0.0576mmHg at 25°C
• Refractive Index: 1.4211
• PKA: 4.78±0.10(Predicted)
• CAS DataBase Reference: 4-METHYLHEXANOIC ACID(CAS DataBase Reference)
• NIST Chemistry Reference: 4-METHYLHEXANOIC ACID(1561-11-1)
• EPA Substance Registry System: 4-METHYLHEXANOIC ACID(1561-11-1)

Safety Data

• Hazard Codes: C
• Statements: 10-34
• Safety Statements: 26-36/37/39-45
• RIDADR: UN 2920 8/PG 2
• WGK Germany: 2
• Hazardous Substances Data: 1561-11-1(Hazardous Substances Data)

Usage

General Description

4-Methylhexanoic acid is a carboxylic acid with a molecular formula of C7H14O2. It is a colorless liquid with a faint odor and is commonly used as an intermediate in the synthesis of various chemicals, including pharmaceuticals and fragrances. This chemical is also used as a precursor in the production of polymeric materials and as a flavoring agent in the food industry. 4-Methylhexanoic acid has low toxicity and is not considered to be harmful to human health when used in appropriate concentrations. However, it should be handled with care and proper safety precautions should be followed when working with this chemical.

InChI:InChI=1/C7H14O2/c1-3-6(2)4-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)

Upstream product

• 41248-91-3 (S)-(+)-3-methylpentyl chloride 
• 124-38-9 carbon dioxide 
• 818-49-5 4-methylhexan-1-ol 
• 1767-46-0 (S)-4-methyl-1-hexanol 
• 589-92-4 1-methylcyclohexan-4-one 
• 132403-92-0 2-(2-methylbutyl) malonic acid 
• 59107-99-2 dimethyl 2-(2-methylbutyl)malonate 
• 616-14-8 1-iodo-2-methyl-butane 
• 760-20-3 3-methyl-1-pentene 
• 201230-82-2 carbon monoxide 
• 2549-42-0 5-methyloxepan-2-one 
• 2749-88-4 4-methyl-hex-5-en-2-yn-1-ol 
• 3283-26-9 (1-methyl-propylidene)-succinic acid 
• 13066-54-1 3-methyl-2-(3-methylpentyl)-3-buten-1-ol 

Downstream Products

• 1561-10-0 4-methyl-hexanoic acid ethyl ester 
• 1767-46-0 (S)-4-methyl-1-hexanol 
• 54798-85-5 2,6-Dimethyl-octansaeure-methylester 
• 818-49-5 4-methylhexan-1-ol 

Relevant articles and documents

Regioselectivity inversion tuned by iron(iii) salts in palladium-catalyzed carbonylations

Impactful regioselectivity control is crucial for cost-effective chemical synthesis. By using cheap and abundant iron(iii) salts, the hydroxycarbonylations of both aromatic and aliphatic alkenes were significantly enhanced in both reactivity and selectivity (iso/n or n/iso up to >99:1). Moreover, Pd-catalyzed carbonylation selectivity can be switched from branched to linear by using different Fe(iii) salts. In addition, similar results were obtained for the carbonylation of secondary alcohols.

Dianion of sulfinylacetone as a synthetic equivalent of β-enolate of propionic acid: A novel synthesis of carboxylic acids from alkyl halides with three-carbon elongation

The reaction of the dianion of phenylsulfinylacetone with alkyl halides afforded β-keto sulfoxides, which were first chlorinated with hexachloroethane and then treated successively with KH and t-BuLi to give carboxylic acids in three-steps in moderate overall yields from the alkyl halides. This procedure affords a good method for a synthesis of carboxylic acids from alkyl halides with three-carbon elongation.