12-Methyltetradecanoic acid

Base Information

• Chemical Name: 12-Methyltetradecanoic acid
• CAS No.: 5502-94-3
• Molecular Formula: C₁₅H₃₀O₂
• Molecular Weight: 242.402
• Hs Code.: 2915900090
• European Community (EC) Number: 637-235-9
• UNII: TP0OL0Z8US
• DSSTox Substance ID: DTXSID10970381
• Nikkaji Number: J175.464E,J387.978J
• Wikidata: Q27119789
• NCI Thesaurus Code: C105827
• Metabolomics Workbench ID: 79
• ChEMBL ID: CHEMBL495852
• Mol file: 5502-94-3.mol

Synonyms:12-methyltetradecanoic acid;12-MTA cpd;aseanostatin P5;aseanostatin P5, (S)-isomer

Chemical Property of 12-Methyltetradecanoic acid

Chemical Property:

• Appearance/Colour: WHITE POWDER; WHITE SEMI-SOLID; OR SOLID
• Vapor Pressure: 5.19E-06mmHg at 25°C
• Refractive Index: 1.451
• Boiling Point: 355.5 °C at 760 mmHg
• Flash Point: 197.4 °C
• PSA: 37.30000
• Density: 0.894 g/cm³
• LogP: 5.01810
• Storage Temp.: 2-8°C
• XLogP3: 5.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 12
• Exact Mass: 242.224580195
• Heavy Atom Count: 17
• Complexity: 178

Purity/Quality:

99% ^*data from raw suppliers

12-Methyltetradecanoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCC(C)CCCCCCCCCCC(=O)O
• Uses: 12-Methyltetradecanoic acid is an anteiso-C(15)-fatty acid used in studies on the properties and functions of medium-chain anteiso-fatty acids.

Technology Process of 12-Methyltetradecanoic acid

There total 18 articles about 12-Methyltetradecanoic 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: 100.0%

(E)-12-Methyl-tetradec-9-enoic acid → 12-methyltetradecanoic acid (5502-94-3,135096-46-7)

Guidance literature:

With hydrogen; palladium on activated charcoal; In methanol; for 0.5h; under 3600.29 Torr;

DOI:10.1016/j.tet.2006.11.059

Reference yield: 72.0%

10-undecenoic acid (112-38-9) + carbonochloridic acid, butyl ester (592-34-7) → 12-methyltetradecanoic acid (5502-94-3,135096-46-7)

Guidance literature:

With triethylsilane; triethyl aluminum sesquichloride; In dichloromethane; at -15 - 20 ℃; for 2h;

DOI:10.1021/ja048904y

Reference yield: 65.0%

10-Keto-12-methyltetradecansaeuremethylester (111045-01-3) → 12-methyltetradecanoic acid (5502-94-3,135096-46-7)

Guidance literature:

With potassium hydroxide; hydrazine hydrate; In various solvent(s); at 200 ℃; for 6h;

upstream raw materials:

methyl 12-methyltetradecanoate

6-Oxo-12-methyl-tetradecansaeure

Neopeptin B

10-Keto-12-methyltetradecansaeuremethylester

Downstream raw materials:

12-Methyl-tetradecanoic acid 2,3-dihydroxy-propyl ester

methyl 12-methyltetradecanoate

Refernces

• 1、 Biermann, Ursula,Metzger, Juergen O.. "Alkylation of alkenes: Ethylaluminum sesquichloride-mediated hydro-alkyl additions with alkyl chloroformates and di-tert-butylpyrocarbonate". . p. 10319 - 10330. Retrieved 2007/10/03.
• 2、 Biermann, Ursula,Metzger, Juergen O.. "Friedel-Crafts alkylation of alkenes: Ethylaluminum sesquichloride induced alkylations with alkyl chloroformates". . p. 3675 - 3677. Retrieved 2007/10/03.