4-Cyclohexylbutyric acid

Base Information

• Chemical Name: 4-Cyclohexylbutyric acid
• CAS No.: 4441-63-8
• Molecular Formula: C10H18O2
• Molecular Weight: 170.252
• Hs Code.: 29162090
• European Community (EC) Number: 224-665-3
• NSC Number: 406925,2158
• UNII: 32WI1J2ZOS
• DSSTox Substance ID: DTXSID2063472
• Nikkaji Number: J80.836I
• Wikidata: Q81990762
• Mol file: 4441-63-8.mol

Synonyms:cyclohexanebutyric acid;cyclohexanebutyric acid, barium salt;cyclohexanebutyric acid, cadmium salt;cyclohexanebutyric acid, cobalt salt;cyclohexanebutyric acid, copper salt;cyclohexanebutyric acid, lead salt;cyclohexanebutyric acid, lithium salt;cyclohexanebutyric acid, maganeese salt;cyclohexanebutyric acid, magnesium salt;cyclohexanebutyric acid, mercury salt;cyclohexanebutyric acid, nickel salt;cyclohexanebutyric acid, potassium salt;cyclohexanebutyric acid, silver salt;cyclohexanebutyric acid, sodium salt;cyclohexanebutyric acid, strontium salt;cyclohexanebutyric acid, zinc salt

Chemical Property of 4-Cyclohexylbutyric acid

Chemical Property:

• Appearance/Colour: white semi-transparent crystalline solid
• Vapor Pressure: 0.000831mmHg at 25°C
• Melting Point: 30-32 °C(lit.)
• Refractive Index: 1.4524 (estimate)
• Boiling Point: 283.3 °C at 760 mmHg
• PKA: 4.84±0.10(Predicted)
• Flash Point: 138.9 °C
• PSA: 37.30000
• Density: 0.991 g/cm³
• LogP: 2.82160
• Storage Temp.: 2-8°C
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 170.130679813
• Heavy Atom Count: 12
• Complexity: 137

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-Cyclohexanebutyric Acid >98.0%(GC)(T) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• 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: C1CCC(CC1)CCCC(=O)O
• Uses: Cyclohexanebutyric acid was used in the growth of Arthrobacter sp. strain CA1. It was also used in the production of polyhydroxyalkanoates (PHAs).

Technology Process of 4-Cyclohexylbutyric acid

There total 21 articles about 4-Cyclohexylbutyric 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: 94.0%

4-Cyclohexyl-butyric acid 2,2,2-trichloro-ethyl ester (5432-70-2) → 4-cyclohexylbutanoic acid (4441-63-8)

Guidance literature:

With tellurium; sodium tetrahydroborate; In N,N-dimethyl-formamide; Ambient temperature;

DOI:10.1080/00397919808006839

Reference yield: 77.0%

→ 4-cyclohexylbutanoic acid (4441-63-8)

Guidance literature:

Reference yield: 76.0%

1-bromocyclohexane (108-85-0) + glutaric anhydride, (108-55-4) → 4-cyclohexylbutanoic acid (4441-63-8)

Guidance literature:

With [2,2]bipyridinyl; bis(1,5-cyclooctadiene)nickel ⁽⁰⁾; zinc; In N,N-dimethyl acetamide; at 80 ℃; for 12h;

upstream raw materials:

(2-cyclohexyl-ethyl)-malonic acid

6-cyclohex-1-enyl-hexanoic acid

cyclohexanone

4-Phenylbutyric acid

Downstream raw materials:

4-cyclohexylbutan-1-ol

ethyl 4-cyclohexylbutanoate

4-cyclohexyl-1-(1-hydroxy-[2]naphthyl)-butan-1-one

4-cyclohexyl-1-(2-hydroxy-3,4-dimethyl-phenyl)-butan-1-one

Refernces

• 1、 Chu, Jianxiao,Guo, Jianqiong,Ren, Wenlong,Shi, Yian,Shi, Yuan,Wang, Mingzhou,Zhou, Jintao. "Pd-Catalyzed Regioselective Branched Hydrocarboxylation of Terminal Olefins with Formic Acid". supporting information. p. 886 - 891. Retrieved 2022/02/07.
• 2、 Shao, Peng,Wang, Sheng,Chen, Chao,Xi, Chanjuan. "Cp2TiCl2-Catalyzed Regioselective Hydrocarboxylation of Alkenes with CO2". supporting information. p. 2050 - 2053. Retrieved 2016/06/01.