Benzenepropanoic acid, 3-methyl-, methyl ester

Base Information

• Chemical Name: Benzenepropanoic acid, 3-methyl-, methyl ester
• CAS No.: 29417-96-7
• Molecular Formula: C11H14O2
• Molecular Weight: 178.231
• DSSTox Substance ID: DTXSID00439194
• ChEMBL ID: CHEMBL2252073
• Mol file: 29417-96-7.mol

Synonyms:Benzenepropanoic acid, 3-methyl-, methyl ester;29417-96-7;Methyl 3-(3-methylphenyl)propanoate;SCHEMBL1107166;CHEMBL2252073;DTXSID00439194;AKOS009098759

Chemical Property of Benzenepropanoic acid, 3-methyl-, methyl ester

Chemical Property:

• PSA: 26.30000
• LogP: 2.10060
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 178.099379685
• Heavy Atom Count: 13
• Complexity: 166

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC(=CC=C1)CCC(=O)OC

Technology Process of Benzenepropanoic acid, 3-methyl-, methyl ester

There total 13 articles about Benzenepropanoic acid, 3-methyl-, methyl 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: 92.0%

→ 3-methyldihydrocinnamic acid methyl ester (29417-96-7)

Guidance literature:

Reference yield: 82.0%

methanol (67-56-1) + carbon monoxide (201230-82-2) + C32H28N(1+)*BF4(1-) → 3-methyldihydrocinnamic acid methyl ester (29417-96-7)

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

Reference yield: 82.0%

acrylic acid methyl ester (292638-85-8,9003-21-8,96-33-3) + 2-methylphenyl aldehyde (529-20-4) → 3-methyldihydrocinnamic acid methyl ester (29417-96-7)

Guidance literature:

With dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; manganese(III) triacetate dihydrate; silver(I) triflimide; In water; 1,2-dichloro-ethane; at 130 ℃; for 16h; regioselective reaction; Sealed tube;

DOI:10.1021/acs.orglett.9b04433

upstream raw materials:

methanol

3-methylcinnamic acid

(E)-methyl 3-methylcinnamate

acrylic acid methyl ester

Downstream raw materials:

3-(m-methylphenyl)-1-propanol

3-(3-methylphenyl)propanal