4-Cyclopropyl-4-oxobutyric acid

Base Information

• Chemical Name: 4-Cyclopropyl-4-oxobutyric acid
• CAS No.: 53712-75-7
• Molecular Formula: C7H10O3
• Molecular Weight: 142.15
• Hs Code.: 2918300090
• European Community (EC) Number: 623-487-7
• DSSTox Substance ID: DTXSID20584099
• Nikkaji Number: J2.110.412D
• Wikidata: Q82475731
• Mol file: 53712-75-7.mol

Synonyms:4-Cyclopropyl-4-oxobutyric acid;53712-75-7;4-Cyclopropyl-4-oxobutanoic acid;MFCD01320151;SCHEMBL3440186;4-Cyclopropyl-4-oxobutanoicacid;DTXSID20584099;ISZLFKWEBSKHTO-UHFFFAOYSA-N;AKOS010909194;CS-0309173;EN300-1659368;Z838955870

Chemical Property of 4-Cyclopropyl-4-oxobutyric acid

Chemical Property:

• Vapor Pressure: 0.000351mmHg at 25°C
• Melting Point: 67-72 °C(lit.)
• Refractive Index: 1.516
• Boiling Point: 296.2°C at 760 mmHg
• Flash Point: 147.2°C
• PSA: 54.37000
• Density: 1.267g/cm³
• LogP: 0.83030
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 142.062994177
• Heavy Atom Count: 10
• Complexity: 158

Purity/Quality:

99% ^*data from raw suppliers

4-Cyclopropyl-4-oxobutyric acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1CC1C(=O)CCC(=O)O

Technology Process of 4-Cyclopropyl-4-oxobutyric acid

There total 4 articles about 4-Cyclopropyl-4-oxobutyric 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: 93.0%

4-cyclopropyl-4-oxobutyric acid methyl ester (130574-71-9) → 4-cyclopropyl-4-oxobutanoic acid (53712-75-7)

Guidance literature:

With potassium hydroxide; In methanol; water; at 20 ℃; for 3h;

DOI:10.1016/j.tet.2004.07.100

Reference yield:

4-oxo-hex-5-enoic acid methyl ester (23684-13-1) → 4-cyclopropyl-4-oxobutanoic acid (53712-75-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 72 percent / palladium(II) acetate / diethyl ether / 0.5 h / 0 °C

2: 93 percent / potassium hydroxide / methanol; H₂O / 3 h / 20 °C

With potassium hydroxide; palladium diacetate; In methanol; diethyl ether; water;

DOI:10.1016/j.tet.2004.07.100

Reference yield:

6-chloro-4-oxo-hexanoic acid methyl ester (41324-19-0) → 4-cyclopropyl-4-oxobutanoic acid (53712-75-7)

Guidance literature:

Multi-step reaction with 3 steps

1: 93 percent / triethylamine / CHCl₃ / 6 h / 50 °C

2: 72 percent / palladium(II) acetate / diethyl ether / 0.5 h / 0 °C

3: 93 percent / potassium hydroxide / methanol; H₂O / 3 h / 20 °C

With potassium hydroxide; palladium diacetate; triethylamine; In methanol; diethyl ether; chloroform; water;

DOI:10.1016/j.tet.2004.07.100

upstream raw materials:

4-cyclopropyl-4-oxobutyric acid methyl ester

4-oxo-hex-5-enoic acid methyl ester

6-chloro-4-oxo-hexanoic acid methyl ester

Downstream raw materials:

(3S,7aS)-7a-cyclopropyl-3-phenyltetrahydropyrrolo[2,1-b]oxazol-5(6H)-one

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