Dodecanoic acid, 12-hydroxy-, phenylmethyl ester

Base Information

• Chemical Name: Dodecanoic acid, 12-hydroxy-, phenylmethyl ester
• CAS No.: 99837-97-5
• Molecular Formula: C19H30O3
• Molecular Weight: 306.445
• DSSTox Substance ID: DTXSID60477133
• Wikidata: Q82309363
• Mol file: 99837-97-5.mol

Synonyms:99837-97-5;Dodecanoic acid, 12-hydroxy-, phenylmethyl ester;BENZYL 12-HYDROXYDODECANOATE;SCHEMBL574387;DTXSID60477133;NQOJORCGROAJNI-UHFFFAOYSA-N;12-Hydroxydodecanoic acid benzyl ester

Chemical Property of Dodecanoic acid, 12-hydroxy-, phenylmethyl ester

Chemical Property:

• XLogP3: 5.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 14
• Exact Mass: 306.21949481
• Heavy Atom Count: 22
• Complexity: 259

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)COC(=O)CCCCCCCCCCCO

Technology Process of Dodecanoic acid, 12-hydroxy-, phenylmethyl ester

There total 4 articles about Dodecanoic acid, 12-hydroxy-, phenylmethyl ester 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: 99.0%

12-hydroxydodecanoic acid (505-95-3) + benzyl bromide (100-39-0) → benzyl 12-hydroxydodecanoate (99837-97-5)

Guidance literature:

With N(Et)4⁽¹⁺⁾*(2-pyrrolidone-anion); In N,N-dimethyl-formamide; for 1h; Ambient temperature;

DOI:10.1021/jo00354a030

Reference yield: 94.0%

12-hydroxydodecanoic acid (505-95-3) + benzyl alcohol (100-51-6,185532-71-2) → benzyl 12-hydroxydodecanoate (99837-97-5)

Guidance literature:

With N,N'-dimethylaminopyridine; di-tert-butyl dicarbonate; In nitromethane; at 50 ℃; for 16h;

DOI:10.1055/s-2003-44986

Reference yield: 93.4%

→ benzyl 12-hydroxydodecanoate (99837-97-5)

Guidance literature:

upstream raw materials:

12-hydroxydodecanoic acid

benzyl bromide

benzyl alcohol

oxacyclotridecan-2-one

Downstream raw materials:

12-(benzyloxy)-12-oxo-1-dodecyl (2S)-1-(4-((benzyloxy)methoxy)-3,3-dimethyl-1,2-dioxobutyl)-2-piperidinecarboxylate

12-oxo-dodecanoic acid benzyl ester

13-methylcarbamoyl-tridec-12-enoic acid benzyl ester

tetradec-2-enedioic acid 14-benzyl ester 1-tert-butyl ester