16-Methyloctadecanoic acid

Base Information

• Chemical Name: 16-Methyloctadecanoic acid
• CAS No.: 17001-28-4
• Molecular Formula: C₁₉H₃₈O₂
• Molecular Weight: 298.51
• UNII: Y74U21VL6S
• DSSTox Substance ID: DTXSID40937725
• Nikkaji Number: J426.816D
• Wikidata: Q27158142
• Metabolomics Workbench ID: 87
• Mol file: 17001-28-4.mol

Synonyms:16-methyloctadecanoic acid;Methyl stearic acid;17001-28-4;Anteisononadecanoic acid;Lunac MS-A;(+/-)-16-Methyloctadecanoic acid;16-methyl-octadecanoic acid;Octadecanoic acid, 16-methyl-;16-Methyloctadecanoic acid, (+/-)-;UNII-Y74U21VL6S;(+)-16-methyl stearic acid;Y74U21VL6S;16-METHYLOCTADECANOICACID;16-methylstearic acid;SCHEMBL346960;xi-16-Methyloctadecanoic acid;CHEBI:84875;DTXSID40937725;PCGKIWPTIJPQHI-UHFFFAOYSA-N;METHYL STEARIC ACID [INCI];LMFA01020016;AKOS040753031;PD165919;FT-0607254;Q27158142

Chemical Property of 16-Methyloctadecanoic acid

Chemical Property:

• Vapor Pressure: 4.64E-08mmHg at 25°C
• Refractive Index: 1.455
• Boiling Point: 415.3°C at 760 mmHg
• Flash Point: 234.5°C
• PSA: 37.30000
• Density: 0.885g/cm³
• LogP: 6.57850
• XLogP3: 8.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 16
• Exact Mass: 298.287180451
• Heavy Atom Count: 21
• Complexity: 226

Purity/Quality:

97% ^*data from raw suppliers

16-METHYLOCTADECANOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)CCCCCCCCCCCCCCC(=O)O

Technology Process of 16-Methyloctadecanoic acid

There total 10 articles about 16-Methyloctadecanoic 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: 95.0%

15-bromo-pentadecanoic acid (56523-59-2) + sec-butylmagnesium bromide (671795-46-3) → 16-methylstearic acid (17001-28-4,73641-06-2)

Guidance literature:

15-bromo-pentadecanoic acid; sec-butylmagnesium bromide; With 18-crown-6 ether; triphenylphosphine; copper(I) bromide; In tetrahydrofuran; at 20 ℃; Inert atmosphere;

With sulfuric acid; In tetrahydrofuran; water; Product distribution / selectivity;

Reference yield: 88.0%

16-methyl-octadecanoic acid ethyl ester → 16-methylstearic acid (17001-28-4,73641-06-2)

Guidance literature:

With sodium hydroxide; In ethanol; for 4.5h; Heating;

DOI:10.1021/ja00228a032

Reference yield:

(E)-16-Methyl-octadec-16-enoic acid ethyl ester → 16-methylstearic acid (17001-28-4,73641-06-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 88 percent / H₂ / PtO₂ / ethanol / 48 h / 2585.7 Torr

2: 88 percent / 2.5N NaOH / aq. ethanol / 4.5 h / Heating

With sodium hydroxide; hydrogen; platinum(IV) oxide; In ethanol;

DOI:10.1021/ja00228a032

upstream raw materials:

16-methyl-10-oxo-octadecanoic acid

sodium diethylmalonate

10-[5-(2-methyl-butyl)-thiophen-2-yl]-10-oxo-decanoic acid

15-bromo-pentadecanoic acid