Methyl 6-phenylhexanoate

Base Information

• Chemical Name: Methyl 6-phenylhexanoate
• CAS No.: 5581-76-0
• Molecular Formula: C13H18O2
• Molecular Weight: 206.285
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID10473766
• Nikkaji Number: J1.840.600D
• Wikidata: Q82303383
• Mol file: 5581-76-0.mol

Synonyms:methyl 6-phenylhexanoate;5581-76-0;6-phenyl-hexanoic acid methyl ester;methyl 6-phenylcaproate;SCHEMBL5966475;DTXSID10473766;YGXHKTRPOQOKRC-UHFFFAOYSA-N

Chemical Property of Methyl 6-phenylhexanoate

Chemical Property:

• PSA: 26.30000
• LogP: 2.96250
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 206.130679813
• Heavy Atom Count: 15
• Complexity: 171

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC(=O)CCCCCC1=CC=CC=C1

Technology Process of Methyl 6-phenylhexanoate

There total 19 articles about Methyl 6-phenylhexanoate 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%

methanol (67-56-1) + 6-phenylhexanic acid (5581-75-9) → 6-phenyl-hexanoic acid methyl ester (5581-76-0)

Guidance literature:

With chloro-trimethyl-silane; at 0 - 20 ℃; for 4h; Inert atmosphere;

DOI:10.1002/chem.201202474

Reference yield: 98.0%

methyl (E)-6-phenyl-2-hexenoate (55283-02-8) → 6-phenyl-hexanoic acid methyl ester (5581-76-0)

Guidance literature:

With hydrogen; palladium on activated charcoal; In methanol; under 258.6 Torr;

DOI:10.1021/jm00080a005

Reference yield: 97.0%

6-phenyl-5-hexenoic acid methyl ester (405924-08-5) → 6-phenyl-hexanoic acid methyl ester (5581-76-0)

Guidance literature:

With hydrogen; palladium on activated charcoal; In methanol; at 20 ℃; for 2h; atmospheric pressure;

DOI:10.1021/ac051141s

upstream raw materials:

methanol

7-phenylheptanoic acid

methyl (E)-6-phenyl-2-hexenoate

methyl 6-phenyl-5-oxohexanoate

Downstream raw materials:

6-phenylhexanic acid

6-phenylhexanal

α(R)-methylbenzenehexanamine

2-(methoxymethyl)-N-<1(R)-methyl-6-phenylhexyl>-1-pyrrolidinamine

Refernces

• 1、 Kostromitin, Vladislav S.,Zemtsov, Artem A.,Levin, Vitalij V.,Dilman, Alexander D.. "Photocatalytic Atom-Transfer Radical Addition of Activated Chlorides to Alkenes". . p. 5336 - 5340. Retrieved 2021/11/03.
• 2、 Deng, Ruohan,Engle, Keary M.,Fu, Yue,Gao, Yang,Li, Zi-Qi,Liu, Peng,Tran, Van T.. "Ligand-Controlled Regiodivergence in Nickel-Catalyzed Hydroarylation and Hydroalkenylation of Alkenyl Carboxylic Acids**". . p. 23306 - 23312. Retrieved 2020/10/19.