3-Methyldodecanoic acid

Base Information

• Chemical Name: 3-Methyldodecanoic acid
• CAS No.: 13490-36-3
• Molecular Formula: C13H26 O2
• Molecular Weight: 214.348
• Hs Code.: 2915900090
• European Community (EC) Number: 236-805-0
• DSSTox Substance ID: DTXSID30884618
• Nikkaji Number: J241.143A
• Metabolomics Workbench ID: 132
• Mol file: 13490-36-3.mol

Synonyms:3-Methyldodecanoic acid;13490-36-3;3-methyl lauric acid;Dodecanoic acid, 3-methyl-;3-methyl-dodecanoic acid;EINECS 236-805-0;3-Methyldodecanoicacid;SCHEMBL22240;DTXSID30884618;CHEBI:180110;LMFA01020062;AKOS017549768;EN300-187114;F72374;A1-26094;Z1434181484

Chemical Property of 3-Methyldodecanoic acid

Chemical Property:

• Vapor Pressure: 5.4E-05mmHg at 25°C
• Melting Point: 22 °C
• Refractive Index: 1.4282 (estimate)
• Boiling Point: 323.3°Cat760mmHg
• PKA: 4.80±0.10(Predicted)
• Flash Point: 176.7°C
• PSA: 37.30000
• Density: 0.9g/cm³
• LogP: 4.23790
• XLogP3: 5.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 10
• Exact Mass: 214.193280068
• Heavy Atom Count: 15
• Complexity: 155

Purity/Quality:

98%Min ^*data from raw suppliers

3-METHYLDODECANOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCC(C)CC(=O)O

Technology Process of 3-Methyldodecanoic acid

There total 12 articles about 3-Methyldodecanoic 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: 86.0%

methyl 3-methyldodecanoate → 3-methyldodecanoic acid (13490-36-3)

Guidance literature:

With water; sodium hydroxide; In isopropyl alcohol; at 20 ℃;

DOI:10.1021/ja308318p

Reference yield:

(1-methyl-decyl)-malonic acid diethyl ester (6345-92-2) → 3-methyldodecanoic acid (13490-36-3)

Guidance literature:

With sodium hydroxide; at 130 - 150 ℃; im Autoklaven und Decarboxylierung bei 180grad;Reinigung erfolgt ueber den Methylester;

Reference yield:

methyl trans/cis-2-dodecanoate (22104-72-9) → 3-methyldodecanoic acid (13490-36-3)

Guidance literature:

Multi-step reaction with 2 steps

1.1: copper(l) iodide / diethyl ether / 1.5 h / -20 °C

1.2: 2.5 h / -20 °C

2.1: sodium hydroxide; water / isopropyl alcohol / 20 °C

With copper(l) iodide; water; sodium hydroxide; In diethyl ether; isopropyl alcohol;

DOI:10.1021/ja308318p

upstream raw materials:

(R)-3-methylpentanedioic acid monomethyl ester

nonanoic acid

(S)-5-methoxy-3-methyl-5-oxopentanoic acid

3-methyl-1,5-pentanedioic acid monomethyl ester

Refernces