Product Name

  • Name

    4-CYCLOHEXYLBUTYRIC ACID

  • EINECS 224-665-3
  • CAS No. 4441-63-8
  • Article Data20
  • CAS DataBase
  • Density 0.991 g/cm3
  • Solubility
  • Melting Point 30-32 °C(lit.)
  • Formula C10H18O2
  • Boiling Point 283.3 °C at 760 mmHg
  • Molecular Weight 170.252
  • Flash Point 138.9 °C
  • Transport Information
  • Appearance white semi-transparent crystalline solid
  • Safety 26-36
  • Risk Codes 36/37/38
  • Molecular Structure Molecular Structure of 4441-63-8 (4-CYCLOHEXYLBUTYRIC ACID)
  • Hazard Symbols IrritantXi
  • Synonyms Cyclohexanebutyricacid (6CI,7CI,8CI);4-Cyclohexylbutanoic acid;4-Cyclohexylbutyric acid;NSC2158;NSC 406925;
  • PSA 37.30000
  • LogP 2.82160

Cyclohexanebutyric acid Specification

The IUPAC name of this chemical is 4-cyclohexylbutanoic acid. With the CAS registry number 4441-63-8, it is also named as 4-Cyclohexylbutyric acid. In addition, the formula is C10H18O2 and the molecular weight is 170.25. This chemical is white semi-transparent crystalline solid.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.62; (4)ACD/LogD (pH 7.4): 0.83; (5)ACD/BCF (pH 5.5): 38.33; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 290.36; (8)ACD/KOC (pH 7.4): 4.72; (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: 1.469; (14)Molar Refractivity: 47.82 cm3; (15)Molar Volume: 171.6 cm3; (16)Surface Tension: 37.8 dyne/cm; (17)Enthalpy of Vaporization: 57.46 kJ/mol; (18)Vapour Pressure: 0.000831 mmHg at 25°C; (19)Rotatable Bond Count: 4; (20)Exact Mass: 170.13068; (21)MonoIsotopic Mass: 170.13068; (22)Topological Polar Surface Area: 37.3; (23)Heavy Atom Count: 12; (24)Complexity: 137.

Preparation of Cyclohexanebutyric acid: It can be obtained by 4-cyclohexyl-butyric acid 2,2,2-trichloro-ethyl ester. This reaction needs reagents NaBH4, Te and solvent dimethylformamide at ambient temperature. The yield is 94%.

Uses of Cyclohexanebutyric acid: It can react with benzophenone hydrazone to get 4-cyclohexyl-butyric acid benzhydryl ester. This reaction needs reagent oxone/wet alumina, iodine and solvent CH2Cl2 at temperature of 0 °C. The reaction time is 10.5 hours. The yield is 75%.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)CCCC1CCCCC1
2. InChI:InChI=1/C10H18O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h9H,1-8H2,(H,11,12) 
3. InChIKey:UVZMNGNFERVGRC-UHFFFAOYAN

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