5-Methylhexanoic acid

Base Information

• Chemical Name: 5-Methylhexanoic acid
• CAS No.: 628-46-6
• Molecular Formula: C7H14 O2
• Molecular Weight: 130.187
• Hs Code.: 2915907098
• European Community (EC) Number: 215-534-1
• NSC Number: 1075
• UNII: N1AK4X34C2
• DSSTox Substance ID: DTXSID8044252
• Nikkaji Number: J95.660K
• Wikidata: Q27284388
• Metabolomics Workbench ID: 153
• ChEMBL ID: CHEMBL3182412
• Mol file: 628-46-6.mol

Synonyms:5-methylhexanoic acid;5-methylhexylic acid;isoamylacetic acid;isoenanthic acid;isoheptanoic acid

Chemical Property of 5-Methylhexanoic acid

Chemical Property:

• Vapor Pressure: 0.0576mmHg at 25°C
• Melting Point: -55.77°C (estimate)
• Refractive Index: 1.4220
• Boiling Point: 216°C
• PKA: 4.78±0.10(Predicted)
• Flash Point: >100°C
• PSA: 37.30000
• Density: 0,91 g/cm3
• LogP: 1.89730
• Water Solubility.: Slightly soluble in water.
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 130.099379685
• Heavy Atom Count: 9
• Complexity: 86.9

Purity/Quality:

98%,99%, ^*data from raw suppliers

5-Methylhexanoic Acid >98.0%(T)(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): A reproductive hazard.
• Hazard Codes: Xi
• Statements: 34-41
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CCCC(=O)O
• Description: 5-Methylhexanoic acid has a fermented cheese odor.
• Uses: Ion-exclusion chromatographic separations of C1-C6 aliphatic carboxylic acids on a sulfonated styrene-divinylbenzene co-polymer resin column, high sensitive conductimetric detection is achieved with 5-methylhexanoic acid as eluent.

Technology Process of 5-Methylhexanoic acid

There total 2 articles about 5-Methylhexanoic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

6-methylheptan-2-one (928-68-7) → Bromoform (75-25-2) + 5-methylhexanoic acid (628-46-6)

Guidance literature:

Reference yield:

1-hexene (592-41-6,25067-06-5) + carbon monoxide (201230-82-2) → heptanal (111-71-7) + 5-methylhexanal (1860-39-5) + 5-methylhexanoic acid (628-46-6) + oenanthic acid (111-14-8)

Guidance literature:

With Rh(acac)(CO)(tris(2-cyanoethyl)phosphine); hydrogen; In water; at 60 ℃; for 18h; under 45003.6 Torr; Rate constant; hydroformylation;

DOI:10.1016/S0022-328X(98)00842-0

Reference yield: 99.0%

5-methylhexanoic acid (628-46-6) → 5-methyl-1-hexanol (627-98-5)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; at 0 - 20 ℃; for 24h; Inert atmosphere;

DOI:10.1055/s-0037-1610770

upstream raw materials:

6-methylheptan-2-one

1-hexene

carbon monoxide

Downstream raw materials:

methyl 5-methylhexanoate

ethyl isoamylacetate

6,6-dimethyltetrahydro-2H-pyran-2-one

5-methylhexanoyl chloride