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1-(4-Methylphenyl)-1-cyclohexanecarboxylic acid

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Name

1-(4-Methylphenyl)-1-cyclohexanecarboxylic acid

EINECS 283-589-9
CAS No. 84682-27-9 Density 1.104 g/cm3
PSA 37.30000 LogP 3.28150
Solubility slightly soluble in Water Melting Point 166-170 °C
Formula C14H18O2 Boiling Point 370.7 °C at 760 mmHg
Molecular Weight 218.296 Flash Point 173.3 °C
Transport Information N/A Appearance white to beige powder
Safety 24/25 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 84682-27-9 (1-(4-Methylphenyl)-1-cyclohexanecarboxylic acid) Hazard Symbols IrritantXi
Synonyms

1-(4-Methylphenyl)cyclohexanecarboxylicacid;NSC 158275;cyclohexanecarboxylic acid, 1-(4-methylphenyl)-;

Article Data 3

1-(4-Methylphenyl)-1-cyclohexanecarboxylic acid Specification

The 1-(4-Methylphenyl)-1-cyclohexanecarboxylic acid, with the CAS registry number 84682-27-9 and EINECS registry number 283-589-9, has the systematic name of 1-(4-methylphenyl)cyclohexanecarboxylic acid. It is a kind of white to beige powder. And the molecular formula of the chemical is C14H18O2.

The characteristics of 1-(4-Methylphenyl)-1-cyclohexanecarboxylic acid are as followings: (1)ACD/LogP: 3.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.69; (4)ACD/LogD (pH 7.4): 0.88; (5)ACD/BCF (pH 5.5): 37.02; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 237.68; (8)ACD/KOC (pH 7.4): 3.74; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.55; (14)Molar Refractivity: 62.95 cm3; (15)Molar Volume: 197.5 cm3; (16)Polarizability: 24.95×10-24cm3; (17)Surface Tension: 44.8 dyne/cm; (18)Density: 1.104 g/cm3; (19)Flash Point: 173.3 °C; (20)Enthalpy of Vaporization: 65.16 kJ/mol; (21)Boiling Point: 370.7 °C at 760 mmHg; (22)Vapour Pressure: 3.76E-06 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better avoid contact with skin and eyes. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)C2(c1ccc(cc1)C)CCCCC2
(2)InChI: InChI=1/C14H18O2/c1-11-5-7-12(8-6-11)14(13(15)16)9-3-2-4-10-14/h5-8H,2-4,9-10H2,1H3,(H,15,16)
(3)InChIKey: BEVYUARQHKRBMH-UHFFFAOYAG

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