4-Benzoylbutyric acid

Base Information

• Chemical Name: 4-Benzoylbutyric acid
• CAS No.: 1501-05-9
• Molecular Formula: C11H12O3
• Molecular Weight: 192.214
• Hs Code.: 29183000
• European Community (EC) Number: 216-113-5
• NSC Number: 10139
• UNII: 595CFD21KA
• DSSTox Substance ID: DTXSID50164469
• Nikkaji Number: J129.471G
• Wikidata: Q63399605
• Mol file: 1501-05-9.mol

Synonyms:4-benzoylbutyrate;4-benzoylbutyric acid

Chemical Property of 4-Benzoylbutyric acid

Chemical Property:

• Appearance/Colour: off-white to light beige crystalline powder
• Melting Point: 126-129 °C(lit.)
• Boiling Point: 380.8 °C at 760 mmHg
• PKA: 4.63±0.10(Predicted)
• Flash Point: 198.3 °C
• PSA: 54.37000
• Density: 1.164 g/cm³
• LogP: 2.12420
• Water Solubility.: Insoluble in water.
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 192.078644241
• Heavy Atom Count: 14
• Complexity: 205

Purity/Quality:

97% ^*data from raw suppliers

5-Oxo-5-phenylvaleric acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)CCCC(=O)O
• Uses: 4-Benzoylbutyric acid is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff fields.

Technology Process of 4-Benzoylbutyric acid

There total 121 articles about 4-Benzoylbutyric 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: 99.0%

1-phenyl-6,7,8-trioxa-bicyclo<3.2.1>octane (23253-31-8) → 5-oxo-5-phenylvaleric acid (1501-05-9)

Guidance literature:

With triethylamine; In dichloromethane; for 1h; Ambient temperature;

DOI:10.1016/0040-4020(95)98699-I

Reference yield: 98.0%

5-oxo-5-phenylpentanenitrile (10413-00-0) → 5-oxo-5-phenylvaleric acid (1501-05-9)

Guidance literature:

In ethanol; water; at 60 ℃; for 12h; Inert atmosphere; Schlenk technique; Alkaline conditions;

DOI:10.1002/cjoc.201800206

Reference yield: 94.0%

2-Hydroxy-2-phenyl-hexanedioic acid diethyl ester → 5-oxo-5-phenylvaleric acid (1501-05-9)

Guidance literature:

at 650 ℃; under 0.01 Torr;

DOI:10.1055/s-1997-770

upstream raw materials:

ethyl glutaroyl chloride

glutaric anhydride,

toluene

benzene

Downstream raw materials:

Methyl 4-benzoylbutanoate

ethyl 4-benzoylbutanoate

6-Phenyl-1,2,3,4-tetrahydropyridin-2-on

6-phenyltetrahydropyran-2-one