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trans-4-Pentylcyclohexanecarboxylic acid

  • Name trans-4-Pentylcyclohexanecarboxylic acid
  • EINECS626-251-1
  • CAS No. 38289-29-1
  • Density0.963 g/cm3
  • PSA37.30000
  • LogP3.45770
  • SolubilityN/A
  • Melting Point51-53 °C(lit.)
  • FormulaC12H22O2
  • Boiling Point304.6 °C at 760 mmHg
  • Molecular Weight198.305
  • Flash Point147.4 °C
  • Transport InformationN/A
  • Appearancewhite fine crystalline powder
  • Safety26-36-37/39
  • Risk Codes36/37/38-22
  • Molecular Structure
    Molecular Structure of 38289-29-1 (trans-4-Pentylcyclohexanecarboxylic acid)
  • Hazard SymbolsIrritantXi, HarmfulXn
  • SynonymsIrritantXi, HarmfulXn
  • Article Data5

trans-4-Pentylcyclohexanecarboxylic acid Specification

The CAS register number of trans-4-Pentylcyclohexanecarboxylic acid is 38289-29-1. It also can be called as Cyclohexanecarboxylicacid, 4-pentyl-, trans- and the IUPAC name about this chemical is 4-pentylcyclohexane-1-carboxylic acid. The molecular formula about this chemical is C12H22O2 and the molecular weight is 198.30. It belongs to the following product categories which include Blocks; Carboxes; Biphenyl & Diphenyl ether; 4-Alkylcyclohexanecarboxylic Acids (Building Blocks for Liquid Crystals); 4-Substituted Cyclohexanecarboxylic Acids; Building Blocks for Liquid Crystals; Functional Materials; C11 to C12; Carbonyl Compounds; Carboxylic Acids and so on.

Physical properties about trans-4-Pentylcyclohexanecarboxylic acid are: (1)ACD/LogP: 4.39; (2)ACD/LogD (pH 5.5): 3.81; (3)ACD/LogD (pH 7.4): 2.05; (4)#H bond acceptors: 2; (5)#H bond donors: 1; (6)#Freely Rotating Bonds: 5; (7)Polar Surface Area: 37.3Å2; (8)Index of Refraction: 1.466; (9)Molar Refractivity: 57 cm3; (10)Molar Volume: 205.7 cm3; (11)Polarizability: 22.59x10-24cm3; (12)Surface Tension: 34.6 dyne/cm; (13)Enthalpy of Vaporization: 59.94 kJ/mol; (14)Boiling Point: 304.6 °C at 760 mmHg; (15)Vapour Pressure: 0.000198 mmHg at 25°C.

Uses of trans-4-Pentylcyclohexanecarboxylic acid: it can be used to produce 4-pentyl-cyclohexanecarboxylic acid 4-ethynyl-phenyl ester with 4-ethynyl-phenol at temperature of 20 ℃. This reaction will need reagent N,N-dimethylaminopyridine (DMAP), dicyclohexyl carbodiimide (DCC) and solvent CH2Cl2. The yield is about 50%.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed, it is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: CCCCCC1CCC(CC1)C(=O)O
(2)InChI: InChI=1/C12H22O2/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/t10-,11+
(3)InChIKey: RVLAXPQGTRTHEV-PHIMTYICBN
(4)Std. InChI: InChI=1S/C12H22O2/c1-2-3-4-5-10-6-8-11(9-7-10)12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/t10-,11+
(5)Std. InChIKey: RVLAXPQGTRTHEV-PHIMTYICSA-N

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