3-Methyl-4-phenyl-3-butenoic acid

Base Information

• Chemical Name: 3-Methyl-4-phenyl-3-butenoic acid
• CAS No.: 6052-53-5
• Molecular Formula: C11H12NaO2+
• Molecular Weight: 176.215
• Hs Code.: 2916399090
• European Community (EC) Number: 227-963-1
• DSSTox Substance ID: DTXSID701024252
• Nikkaji Number: J1.639.911F,J70.096G
• Mol file: 6052-53-5.mol

Synonyms:3-methyl-4-phenylbutenoic acid;benzalbutyric acid;benzalbutyric acid, sodium salt

Chemical Property of 3-Methyl-4-phenyl-3-butenoic acid

Chemical Property:

• Vapor Pressure: 0.000111mmHg at 25°C
• Boiling Point: 322.9°C at 760 mmHg
• Flash Point: 220°C
• PSA: 37.30000
• Density: 1.116g/cm³
• LogP: 2.56460
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 176.083729621
• Heavy Atom Count: 13
• Complexity: 200

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=CC1=CC=CC=C1)CC(=O)O
• Isomeric SMILES: C/C(=C\C1=CC=CC=C1)/CC(=O)O

Technology Process of 3-Methyl-4-phenyl-3-butenoic acid

There total 14 articles about 3-Methyl-4-phenyl-3-butenoic 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:

2-(α-bromo-benzyl)-2-methyl-succinic acid + water (7732-18-5) → carbon dioxide (124-38-9,18923-20-1) + 3-Methyl-4-phenyl-3-butensaeure (6052-53-5) + hydrogen bromide (10035-10-6,12258-64-9)

Guidance literature:

Reference yield:

3-methyl-5-oxo-2-phenyl-tetrahydro-furan-3-carboxylic acid → 3-methylnaphthalen-1-ol (13615-40-2) + (2-methyl-1-propenyl)-benzene (768-49-0) + 3-Methyl-4-phenyl-3-butensaeure (6052-53-5) + benzaldehyde (100-52-7)

Guidance literature:

lower-melting β-methyl-γ-phenyl-paraconic acid; bei der Destillation;

Reference yield:

1-bromo-2-methyl-1-phenyl-1-propene (5912-93-6) → 3-Methyl-4-phenyl-3-butensaeure (6052-53-5)

Guidance literature:

Multi-step reaction with 2 steps

1: Li / tetrahydrofuran

2: tetrahydrofuran

With lithium; In tetrahydrofuran;

upstream raw materials:

diethyl ether

(2-methyl-1-propenyl)-benzene

cumyl potassium

carbon dioxide

Downstream raw materials:

4,5-dihydro-4-methyl-5-phenyl-2(3H)-furanone

3-methyl-4-phenylbutanoic acid

3-methyl-4-phenyl-butyryl chloride

Refernces