628-46-6

Basic information

• Product Name: 5-METHYLHEXANOIC ACID
• Synonyms: 5-methyl-hexanoicaci;5-methylhexylicacid;Hexanoic acid, 5-methyl-;Hexanoicacid,5-methyl-;isoenanthicacid;5-METHYLCAPROIC ACID;5-METHYLHEXANOIC ACID;FEMA 3572
• CAS NO: 628-46-6
• Molecular Formula: C₇H₁₄O₂
• Molecular Weight: 130.18
• Mol File: 628-46-6.mol
• Article Data: 1

Chemical Properties

• Melting Point: -55.77°C (estimate)
• Boiling Point: 216°C
• Flash Point: >100°C
• Appearance: /
• Density: 0,91 g/cm3
• Vapor Pressure: 0.0576mmHg at 25°C
• Refractive Index: 1.4220
• PKA: 4.78±0.10(Predicted)
• Water Solubility: Slightly soluble in water.
• CAS DataBase Reference: 5-METHYLHEXANOIC ACID(CAS DataBase Reference)
• NIST Chemistry Reference: 5-METHYLHEXANOIC ACID(628-46-6)
• EPA Substance Registry System: 5-METHYLHEXANOIC ACID(628-46-6)

Safety Data

• Hazard Codes: Xi
• Statements: 34-41
• Safety Statements: 26-36/37/39
• RIDADR: 3265
• RTECS: MO8400900
• TSCA: Yes
• HazardClass: 8
• PackingGroup: II
• Hazardous Substances Data: 628-46-6(Hazardous Substances Data)

Usage

Description

5-Methylhexanoic acid, also known as iso-hexanoic acid, is an organic compound with a molecular formula of C7H14O2. It has a fermented cheese odor and is a monocarboxylic acid with a methyl group attached to the second carbon atom in the carbon chain.

Uses

Used in Ion-Exclusion Chromatography:
5-Methylhexanoic acid is used as an eluent in ion-exclusion chromatographic separations of C1-C6 aliphatic carboxylic acids on a sulfonated styrene-divinylbenzene co-polymer resin column. Its unique properties allow for high sensitive conductimetric detection, making it a valuable component in analytical chemistry for the separation and detection of various carboxylic acids.

Hazard

A reproductive hazard.

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

Upstream product

• 592-41-6 1-hexene 
• 201230-82-2 carbon monoxide 
• 928-68-7 6-methylheptan-2-one 

Downstream Products

• 1027849-38-2 5-methyl-hexanoic acid 3-tert-butoxycarbonylmethyl-1-(4-chloro-benzoyl)-2-methyl-1H-indol-5-yl ester 
• 5699-78-5 5-methylhexanoyl chloride 
• 1612776-77-8 C₁₃H₁₃F₅O₂ 
• 627-98-5 5-methyl-1-hexanol 
• 2177-83-5 methyl 5-methylhexanoate 
• 19424-34-1 5-methylhexanenitrile 
• 84012-62-4 2,10-dimethyl-undecan-6-one 
• 2610-95-9 6,6-dimethyltetrahydro-2H-pyran-2-one 
• 10236-10-9 ethyl isoamylacetate 
• 672307-46-9 (S)-2-((R)-2-tert-Butoxycarbonylmethyl-5-methyl-hexanoyl)-3-((S)-1-isopropyl-2-oxo-butylcarbamoyl)-tetrahydro-pyridazine-1-carboxylic acid benzyl ester 
• 672307-47-0 (S)-2-((R)-2-Carboxymethyl-5-methyl-hexanoyl)-3-((S)-1-isopropyl-2-oxo-butylcarbamoyl)-tetrahydro-pyridazine-1-carboxylic acid benzyl ester 
• 672307-45-8 1-(phenylmethyl) hydrogen (3S)-2-[(2R)-2-[2-(1,1-dimethylethoxy)-2-oxoethyl]-5-methyl-1-oxohexyl]hexahydro-1,3-pyridazinedicarboxylate 
• 672307-38-9 1,1-dimethylethyl (R)-3-(3-methylbutyl)-4-oxo-4-[(4S)-4-(phenylmethyl)oxazolidin-3-yl]butanoate 

Relevant articles and documents

Rhodium(I) acetylacetonato complexes with functionalized phosphines

Rhodium(I) complexes [Rh(acac)(CO)(PR3)] with 1,3,5-triaza-7-phosphatricyclo[3.3.1.13,7]decane (tpa), tris(2-cyanoethyl)phosphine (cyep), tris(3-sodium sulfonatophenyl)phosphine (tppts), tris(o-methoxyphenyl)phosphine (ompp), tris(p-methoxyphenyl)phosphine (pmpp), tris(2,4,6-trimethoxyphenyl)phosphine (tmpp), PPh2(pyl), PPh(pyl)2 and P(pyl)3 (pyl=2-pyridyl) have been synthesized and characterized with 1H- and 31P-NMR and IR spectra. The measured 31P coordination chemical shifts, Δδ31P{1H}, correlate well with ν(CO). Differences in 1H chemical shifts of methyl groups of acac ligand, ΔδMe, depend both on steric and electronic properties of phosphine ligand. Thus ΔδMe increases with decrease of Δδ31P{1H} and increases with increase of the cone angle of phosphine. Catalytic activity of complexes with tpa, cyep and tppts has been investigated. They are efficient catalysts for hydrogenation of C=C and C=O bonds, isomerization of alkenes and hydroformylation of alkenes. The mechanism of isomerization of allyl alcohol to propanal has been elucidated.