beta-Methylcinnamic acid

Base Information

• Chemical Name: beta-Methylcinnamic acid
• CAS No.: 1199-20-8
• Molecular Formula: C₁₀H₁₀O₂
• Molecular Weight: 162.188
• Hs Code.: 2916399090
• Nikkaji Number: J1.727.391D,J11.027B
• NSC Number: 16625
• Mol file: 1199-20-8.mol

Synonyms:(Z)-3-phenylbut-2-enoic acid;.beta.-Methylcinnamic acid;2-Butenoic acid, 3-phenyl-;Cinnamic acid, .beta.-methyl-;SCHEMBL1536443;PEXWJYDPDXUVSV-FPLPWBNLSA-N;Z-3-methyl-3-phenylpropenoic acid;NSC16625;NSC-16625;AKOS008105042

Chemical Property of beta-Methylcinnamic acid

Chemical Property:

• Vapor Pressure: 0.00164mmHg at 25°C
• Melting Point: 91 - 93 °C
• Refractive Index: 1.561
• Boiling Point: 281.926 °C at 760 mmHg
• Flash Point: 188.218 °C
• PSA: 37.30000
• Density: 1.119 g/cm³
• LogP: 2.17450
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 162.068079557
• Heavy Atom Count: 12
• Complexity: 188

Purity/Quality:

99% ^*data from raw suppliers

3-Phenylbut-2-enoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=CC(=O)O)C1=CC=CC=C1
• Isomeric SMILES: C/C(=C/C(=O)O)/C1=CC=CC=C1

Technology Process of beta-Methylcinnamic acid

There total 11 articles about beta-Methylcinnamic acid 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: 38.0%

ethyl 3-phenylbut-2-enoate (1504-72-9,13979-22-1,945-93-7) → 3-phenylbut-2-enoic acid (704-79-0,704-80-3,1199-20-8)

Guidance literature:

With trifluoroacetic acid; In 1,2-dichloro-ethane; at 80 ℃; for 24h; Solvent; Schlenk technique; Inert atmosphere;

DOI:10.1021/acs.joc.6b02015

Reference yield: 2.7%

carbon dioxide (124-38-9,18923-20-1) + N,N-diethylaniline (91-66-7) + isopropenylbenzene (98-83-9,6144-04-3,25014-31-7,42612-14-6) → 3-phenylbut-3-enoic acid (5155-87-3) + 3-phenylbut-2-enoic acid (704-79-0,704-80-3,1199-20-8) + 3-(4-Diethylamino-phenyl)-3-phenyl-butyric acid

Guidance literature:

In acetonitrile; for 8h; Irradiation;

DOI:10.1039/c39880000562

Reference yield: 1.6%

carbon dioxide (124-38-9,18923-20-1) + benzhydrylidene(methyl)amine (552-82-9) + isopropenylbenzene (98-83-9,6144-04-3,25014-31-7,42612-14-6) → 3-phenylbut-3-enoic acid (5155-87-3) + 3-phenylbut-2-enoic acid (704-79-0,704-80-3,1199-20-8) + 3-[4-(Methyl-phenyl-amino)-phenyl]-3-phenyl-butyric acid

Guidance literature:

In acetonitrile; Irradiation;

DOI:10.1039/c39880000562

upstream raw materials:

acetophenone

carbon dioxide

N,N-dimethyl-aniline

isopropenylbenzene

Downstream raw materials:

(+/-)-3-Methoxy-3-phenyl-buttersaeure

(2-bromoprop-1-en-1-yl)benzene

3-phenylbut-2-enoyl chloride

1-bromo-2-phenyl-1-propene

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