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4-Butylcyclohexane carboxylic acid

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Name

4-Butylcyclohexane carboxylic acid

EINECS N/A
CAS No. 71101-89-8 Density 0.973 g/cm3
PSA 37.30000 LogP 3.06760
Solubility N/A Melting Point N/A
Formula C11H20O2 Boiling Point 287.7 °C at 760 mmHg
Molecular Weight 184.279 Flash Point 138.6 °C
Transport Information N/A Appearance N/A
Safety 26 Risk Codes 36
Molecular Structure Molecular Structure of 71101-89-8 (4-Butylcyclohexane carboxylic acid) Hazard Symbols Xi
Synonyms

4-Butylcyclohexanecarboxylic acid;4-butylcyclohexanecarboxylic acid;cyclohexanecarboxylic acid, 4-butyl-;

Article Data 3

4-Butylcyclohexane carboxylic acid Specification

The 4-Butylcyclohexane carboxylic acid, with cas registry number of 71101-89-8, has the systematic name of 4-butylcyclohexanecarboxylic acid. It belongs to the following product categories: 4-Alkylcyclohexanecarboxylic Acids (Building Blocks for Liquid Crystals); 4-Substituted Cyclohexanecarboxylic Acids; Building Blocks for Liquid Crystals; Functional Materials. And the molecular formula of the chemical is C11H20O2.

The characteristics of 4-Butylcyclohexane carboxylic acid are as followings: (1)ACD/LogP: 3.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.27; (4)ACD/LogD (pH 7.4): 1.51; (5)ACD/BCF (pH 5.5): 128.49; (6)ACD/BCF (pH 7.4): 2.25; (7)ACD/KOC (pH 5.5): 762.15; (8)ACD/KOC (pH 7.4): 13.33; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.465; (14)Molar Refractivity: 52.37 cm3; (15)Molar Volume: 189.2 cm3; (16)Polarizability: 20.76×10-24cm3; (17)Surface Tension: 34.6 dyne/cm; (18)Density: 0.973 g/cm3; (19)Flash Point: 138.6 °C; (20)Enthalpy of Vaporization: 57.97 kJ/mol; (21)Boiling Point: 287.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000623 mmHg at 25°C. 

Uses of 4-Butylcyclohexane carboxylic acid: It can react with acetic acid to produce n-butylcyclohexyl methyl ketone. This reaction will need catalyst MnO, and the menstruum methanol. The reaction temperature of 400-410°C, and the yield is about 46%.   

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)C1CCC(CCCC)CC1
(2)InChI: InChI=1/C11H20O2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h9-10H,2-8H2,1H3,(H,12,13)
(3)InChIKey: BALGERHMIXFENA-UHFFFAOYAA

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