3-Methyloctanoic acid

Base Information

• Chemical Name: 3-Methyloctanoic acid
• CAS No.: 6061-10-5
• Molecular Formula: C9H18O2
• Molecular Weight: 158.241
• Hs Code.: 2915900090
• DSSTox Substance ID: DTXSID60976050
• Nikkaji Number: J546.077H
• Wikidata: Q82960803
• Metabolomics Workbench ID: 301
• Mol file: 6061-10-5.mol

Synonyms:3-Methyloctanoic acid;6061-10-5;3-methyl-octanoic acid;3-METHYLOCTANOICACID;3-methyl octanoic acid;SCHEMBL544052;DTXSID60976050;CHEBI:179891;LMFA01020243;MFCD00154315;AKOS006271600;CS-0264558;FT-0692237;EN300-93214;A1-03491;Z1198151370

Chemical Property of 3-Methyloctanoic acid

Chemical Property:

• Refractive Index: 1.4159 (estimate)
• Boiling Point: 246.47°C (estimate)
• PSA: 37.30000
• Density: 0.9113 (rough estimate)
• LogP: 2.67750
• XLogP3: 3.2
• 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:

99% ^*data from raw suppliers

3-Methyloctanoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC(C)CC(=O)O

Technology Process of 3-Methyloctanoic acid

There total 1 articles about 3-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:

2-methyl-1-heptanol (60435-70-3) → (R)(S)-3-methyloctanoic acid (6061-10-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 42 percent / 48percent HBr, H₂SO₄ / 5 h / 100 °C

2: 1.) EtMgBr / 1.) THF, reflux, 1 h, 2.) THF, 10 min

With sulfuric acid; ethylmagnesium bromide; hydrogen bromide;

DOI:10.1002/(SICI)1099-1344(199703)39:3<181::AID-JLCR962>3.0.CO;2-W

Reference yield:

(R)(S)-3-methyloctanoic acid (6061-10-5) → (R)(S)-3-methyl-1-octanol (38514-02-2)

Guidance literature:

With lithium aluminium hydride; In diethyl ether;

upstream raw materials:

2-methyl-1-heptanol

Downstream raw materials:

(R)(S)-3-methyl-1-octanol

Refernces