6-Methyloctanoic acid

Base Information

• Chemical Name: 6-Methyloctanoic acid
• CAS No.: 504-99-4
• Molecular Formula: C9H18O2
• Molecular Weight: 158.241
• Hs Code.: 2915900090
• European Community (EC) Number: 824-940-3
• DSSTox Substance ID: DTXSID00964658
• Nikkaji Number: J1.243.494D
• Metabolomics Workbench ID: 73
• Mol file: 504-99-4.mol

Synonyms:6-methyloctanoic acid;504-99-4;6-methyl caprylic acid;6-METHYLCAPRYLIC ACID;Anteisononanoic acid;6-methyl-octanoic acid;Octanoic acid, 6-methyl-;6-METHYLOCTANOICACID;SCHEMBL50063;DTXSID00964658;CHEBI:165369;LMFA01020002;AKOS006276314;BS-53363;E78519;EN300-100574;A934319;Z1198160151

Chemical Property of 6-Methyloctanoic acid

Chemical Property:

• Vapor Pressure: 0.0057mmHg at 25°C
• Refractive Index: 1.439
• Boiling Point: 253.4 °C at 760 mmHg
• PKA: 4.78±0.10(Predicted)
• Flash Point: 129.7 °C
• PSA: 37.30000
• Density: 0.919 g/cm³
• LogP: 2.67750
• Storage Temp.: Refrigerator
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 158.130679813
• Heavy Atom Count: 11
• Complexity: 110

Purity/Quality:

98%Min ^*data from raw suppliers

6-MethyloctanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)CCCCC(=O)O
• Uses: 6-Methyloctanoic acid is a branched fatty acid derivative found in ewe''s milk and cheese. 6-Methyloctanoic acid is converted to lactones via antimycin biosynthetic pathways.

Technology Process of 6-Methyloctanoic acid

There total 31 articles about 6-Methyloctanoic 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: 98.0%

(S)-(+)-6-methyl-1-octanol (110453-78-6) → (6S)-6-methyloctanoic acid (504-99-4,928-30-3,97749-11-6,150950-00-8)

Guidance literature:

With sodium chlorite; sodium dihydrogenphosphate; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; In water; acetonitrile; at 20 ℃; for 16h;

DOI:10.1021/jo202642a

Reference yield: 97.0%

6-methyloct-4-enoic acid → methyl ethyl caproic acid (504-99-4)

Guidance literature:

With 5%-palladium/activated carbon; hydrogen; In ethyl acetate; at 20 ℃;

DOI:10.1007/s10600-020-02987-3

Reference yield: 92.0%

(Z)-6-methyl-4-octenoic acid (150870-89-6) → methyl ethyl caproic acid (504-99-4)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethanol; for 2h; under 760 Torr;

DOI:10.1016/S0040-4020(01)81825-1

upstream raw materials:

(S)-1-bromo-4-methylhexane

sodium diethylmalonate

(S)-(+)-6-methyl-1-octanol

(S)-4-methylhexanoic acid