Benzenebutanoic acid, 4-(1-methylethyl)-gamma-oxo-

Base Information

• Chemical Name: Benzenebutanoic acid, 4-(1-methylethyl)-gamma-oxo-
• CAS No.: 6947-81-5
• Molecular Formula: C13H16 O3
• Molecular Weight: 220.268
• Hs Code.: 2918300090
• NSC Number: 56154
• UNII: 03706BK74M
• DSSTox Substance ID: DTXSID40219694
• Nikkaji Number: J450.800I
• Wikidata: Q83096679
• ChEMBL ID: CHEMBL4440506
• Mol file: 6947-81-5.mol

Synonyms:6947-81-5;Benzenebutanoic acid, 4-(1-methylethyl)-gamma-oxo-;4-(4-isopropylphenyl)-4-oxobutanoic acid;4-(4-ISOPROPYLPHENYL)-4-OXOBUTYRIC ACID;4-oxo-4-(4-propan-2-ylphenyl)butanoic acid;CB 830;NSC 56154;BRN 3032364;4-(4-Isopropyl-phenyl)-4-oxo-butyric acid;CHEMBL4440506;4-(1-Methylethyl)-gamma-oxobenzenebutanoic acid;4-oxo-4-[4-(propan-2-yl)phenyl]butanoic acid;NSC-56154;03706BK74M;3-10-00-03099 (Beilstein Handbook Reference);beta-(p-Cumoyl)propionic acid;SCHEMBL2488240;UNII-03706BK74M;DTXSID40219694;NSC56154;BDBM50530939;MFCD00459040;3-(4-isopropylbenzoyl)propionic acid;AKOS000345474;3-(4-iso-Propylbenzoyl)-propionic acid;.BETA.-(P-CUMOYL)PROPIONIC ACID;4-(4-isopropylphenyl)-4-oxobutanoicacid;LS-29352;4-(4-iso-propylphenyl)-4-oxobutyric acid;4-(p-isopropylphenyl)-4-oxo-butanoic acid;4-(4-iso-Propyl-phenyl)-4-oxo-butyric acid;4-(P-ISOPROPYLPHENYL)-4-OXOBUTYRIC ACID;PROPIONIC ACID, 3-(P-ISOPROPYLBENZOYL)-;4-(4-isopropyl-phenyl)-4-oxo-butyric acid, AldrichCPR;F9994-6549;4-(1-METHYLETHYL)-.GAMMA.-OXOBENZENEBUTANOIC ACID;BENZENEBUTANOIC ACID, 4-(1-METHYLETHYL)-.GAMMA.-OXO-

Chemical Property of Benzenebutanoic acid, 4-(1-methylethyl)-gamma-oxo-

Chemical Property:

• Vapor Pressure: 4.05E-07mmHg at 25°C
• Boiling Point: 400.1°C at 760 mmHg
• Flash Point: 209.9°C
• PSA: 54.37000
• Density: 1.108g/cm³
• LogP: 2.85750
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 220.109944368
• Heavy Atom Count: 16
• Complexity: 250

Purity/Quality:

99% ^*data from raw suppliers

4-(4-Isopropylphenyl)-4-oxobutyricacid 97% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C1=CC=C(C=C1)C(=O)CCC(=O)O

Technology Process of Benzenebutanoic acid, 4-(1-methylethyl)-gamma-oxo-

There total 4 articles about Benzenebutanoic acid, 4-(1-methylethyl)-gamma-oxo- 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: 83.0%

→ 4-(4-isopropylphenyl)-4-oxobutanoic acid (6947-81-5)

Guidance literature:

Reference yield: 81.0%

succinic acid anhydride (108-30-5) + Isopropylbenzene (98-82-8) → 4-(4-isopropylphenyl)-4-oxobutanoic acid (6947-81-5)

Guidance literature:

succinic acid anhydride; With aluminum (III) chloride; In dichloromethane; at 20 ℃; for 0.0833333h; Schlenk technique; Sealed tube;

Isopropylbenzene; In dichloromethane; at 20 ℃; Schlenk technique; Sealed tube;

DOI:10.1021/acs.orglett.5b03543

Reference yield: 23.0%

2-hydroxy-3-(4-isopropylphenyl)cyclopent-2-en-1-one → (R)-2-(4-isopropylphenyl)-5-oxotetrahydrofuran-2-carboxylic acid + (S)-2-(4-isopropylphenyl)-5-oxotetrahydrofuran-2-carboxylic acid + 4-(4-isopropylphenyl)-4-oxobutanoic acid (6947-81-5)

Guidance literature:

With titanium(IV) isopropylate; tert.-butylhydroperoxide; (+)-Weinsaeure-diethylester; In decane; dichloromethane; at -20 ℃; for 114h; Title compound not separated from byproducts.;

DOI:10.1055/s-2006-950193

upstream raw materials:

succinic acid anhydride

Isopropylbenzene

ethyl 3-(chloroformyl)propionate

Downstream raw materials:

7-isopropyl-3,4-dihydro-2H-naphthalen-1-one

1-Methyl-7-isopropyl-1,2,3,4-tetrahydronaphthalin-1-ol

Refernces

• 1、 Jefferies, Latisha R.,Cook, Silas P.. "Iron-catalyzed arene alkylation reactions with unactivated secondary alcohols". supporting information. p. 2026 - 2029. Retrieved 2014/05/06.
• 2、 Jogi, Artur,Paju, Anne,Pehk, Tonis,Kailas, Tiiu,Mueuerisepp, Aleksander-Mati,Kanger, Tonis,Lopp, Margus. "Asymmetric synthesis of 2-aryl-5-oxotetrahydrofuran-2-carboxylic acids". . p. 3031 - 3036. Retrieved 2008/02/08.