Methyl 7-phenylheptanoate

Base Information

• Chemical Name: Methyl 7-phenylheptanoate
• CAS No.: 101689-18-3
• Molecular Formula: C14H20 O2
• Molecular Weight: 220.312
• DSSTox Substance ID: DTXSID40426624
• Nikkaji Number: J2.842.422A
• Wikidata: Q82239485
• Mol file: 101689-18-3.mol

Synonyms:METHYL 7-PHENYLHEPTANOATE;101689-18-3;Benzeneheptanoic acid, methyl ester;Methyl7-phenylheptanoate;SCHEMBL9219599;DTXSID40426624;7-Phenylheptanoic acid methyl ester;BEA68918;MFCD02093971;AS-62443;CS-0442725;FT-0628692

Chemical Property of Methyl 7-phenylheptanoate

Chemical Property:

• Vapor Pressure: 0.000817mmHg at 25°C
• Refractive Index: 1.4946
• Boiling Point: 305.5°Cat760mmHg
• Flash Point: 113.8°C
• PSA: 26.30000
• Density: 0.98g/cm³
• LogP: 3.35260
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 220.146329876
• Heavy Atom Count: 16
• Complexity: 183

Purity/Quality:

99% ^*data from raw suppliers

METHYL 7-PHENYLHEPTANOATE 95.00% ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)CCCCCCC1=CC=CC=C1

Technology Process of Methyl 7-phenylheptanoate

There total 11 articles about Methyl 7-phenylheptanoate 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: 91.0%

(E)-methyl 7-phenylhept-2-enoate (260050-21-3) → 7-phenylheptanoic acid methyl ester (101689-18-3)

Guidance literature:

With hydrogen; palladium on activated charcoal; In methanol; under 7500.6 Torr;

DOI:10.1016/S0968-0896(99)00253-9

Reference yield: 89.0%

7-(phenyl)-hept-6-enoic acid methyl ester → 7-phenylheptanoic acid methyl ester (101689-18-3)

Guidance literature:

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

DOI:10.1021/ac051141s

Reference yield: 60.0%

methyl 5-iodopentanoate (14273-88-2) + phenethylmagnesium chloride (90878-19-6) → 7-phenylheptanoic acid methyl ester (101689-18-3)

Guidance literature:

With bis(acetylacetonate)nickel(II); N,N,N,N,-tetramethylethylenediamine; In tetrahydrofuran; at 0 - 25 ℃; for 0.166667h; Inert atmosphere;

DOI:10.1002/chem.201300882

upstream raw materials:

diazomethane

7-phenylheptanoic acid

7-chloroheptanoic acid methyl ester

benzene

Downstream raw materials:

7-[4-(4-Nitro-benzoyl)-phenyl]-heptanoic acid methyl ester

7-phenylheptanoic acid

Refernces

• 1、 Johnston, Craig P.,Smith, Russell T.,Allmendinger, Simon,MacMillan, David W. C.. "Metallaphotoredox-catalysed sp3-sp3 cross-coupling of carboxylic acids with alkyl halides". . p. 322 - 325. Retrieved 2016/08/30.
• 2、 De Esch,Gaffar,Menge,Timmerman. "Synthesis and histamine H3 receptor activity of 4-(n-alkyl)-1H-imidazoles and 4-(omega-phenylalkyl)-1H-imidazoles.". . p. 3003 - 3009. Retrieved 2007/10/03.