Methyl 5-phenylvalerate

Base Information

• Chemical Name: Methyl 5-phenylvalerate
• CAS No.: 20620-59-1
• Molecular Formula: C12H16O2
• Molecular Weight: 192.258
• Hs Code.: 2916399090
• NSC Number: 96991
• DSSTox Substance ID: DTXSID70942807
• Nikkaji Number: J103.925C
• Wikidata: Q72498087
• Mol file: 20620-59-1.mol

Synonyms:20620-59-1;Methyl 5-phenylpentanoate;Methyl 5-phenylvalerate;5-Phenyl-n-valeric acid methyl ester;Benzenepentanoic acid, methyl ester;5-PHENYLPENTANOIC ACID METHYL ESTER;5-Phenyl-pentanoic acid methyl ester;Valeric acid, 5-phenyl-, methyl ester;Methyl 5-phenylpentanoate #;SCHEMBL117432;DTXSID70942807;5-Phenylvaleric Acid Methyl Ester;NSC96991;MFCD00025896;NSC-96991;AKOS015965799;Methyl 5-phenylpentanoate, AldrichCPR;AS-62221;CS-0213167;FT-0638021;P1324;A18428;D92108

Chemical Property of Methyl 5-phenylvalerate

Chemical Property:

• Vapor Pressure: 0.00659mmHg at 25°C
• Refractive Index: 1.496
• Boiling Point: 271.1 °C at 760 mmHg
• Flash Point: 110.6 °C
• PSA: 26.30000
• Density: 1.002 g/cm³
• LogP: 2.57240
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 192.115029749
• Heavy Atom Count: 14
• Complexity: 160

Purity/Quality:

98%,99%, ^*data from raw suppliers

Methyl5-Phenylpentanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)CCCCC1=CC=CC=C1

Technology Process of Methyl 5-phenylvalerate

There total 51 articles about Methyl 5-phenylvalerate 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: 98.0%

methanol (67-56-1) + 5-Phenylpentanoic acid (2270-20-4) → 5-phenyl-n-valeric acid methyl ester (20620-59-1)

Guidance literature:

With sulfuric acid; Reflux;

DOI:10.1002/anie.201806059

Reference yield: 93.0%

(2E,4E)-methyl 5-phenylpenta-2,4-dienoate (38447-05-1,38448-84-9,101934-35-4,121411-05-0,1516-24-1,24196-39-2) → 5-phenyl-n-valeric acid methyl ester (20620-59-1)

Guidance literature:

With triethylsilane; palladium on activated charcoal; In methanol; for 0.166667h;

DOI:10.1021/jo0706123

Reference yield: 90.0%

methanol (67-56-1) + carbon monoxide (201230-82-2) + 2,4,6-triphenyl-1-(4-phenylbutyl)pyridin-1-ium tetrafluoroborate → 5-phenyl-n-valeric acid methyl ester (20620-59-1)

Guidance literature:

With potassium hydrogencarbonate; cobalt(II) aceylacetonate; 1,10-phenanthroline-4,7-diol; In N,N-dimethyl-formamide; at 100 ℃; for 12h; under 15001.5 Torr; Autoclave;

DOI:10.1021/acs.orglett.9b02534

upstream raw materials:

methanol

5-Phenylpentanoic acid

glutaric anhydride,

benzene

Downstream raw materials:

4-<4-(5-Valerianyloxymethyl)-benzoyl>-buttersaeure

2-methyl-6-phenyl-hexan-2-ol

4-<4-(4-Carbomethoxy-butyl)-benzoyl>-buttersaeure-methylester

5-Phenyl-2-(2-tritylsulfanyl-acetyl)-pentanoic acid methyl ester

Refernces

• 1、 Kobayashi, Toshimichi,Nishino, Soshi,Miura, Masahiro,Hirano, Koji. "Synthesis of β-Silyl-α-amino Acid Derivatives by Cu-Catalyzed Regio- and Enantioselective Silylamination of α,β-Unsaturated Esters". supporting information. p. 1418 - 1422. Retrieved 2022/02/14.
• 2、 Kang, Guowei,Romo, Daniel. "Photocatalyzed, β-Selective Hydrocarboxylation of α,β-Unsaturated Esters with CO2under Flow for β-Lactone Synthesis". . p. 1309 - 1315. Retrieved 2021/02/01.