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| CAS No.: | 84682-27-9 |
|---|---|
| Name: | 1-(4-Methylphenyl)-1-cyclohexanecarboxylic acid |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C14H18O2 |
| Molecular Weight: | 218.296 |
| Synonyms: | 1-(4-Methylphenyl)cyclohexanecarboxylicacid;NSC 158275;cyclohexanecarboxylic acid, 1-(4-methylphenyl)-; |
| EINECS: | 283-589-9 |
| Density: | 1.104 g/cm3 |
| Melting Point: | 166-170 °C |
| Boiling Point: | 370.7 °C at 760 mmHg |
| Flash Point: | 173.3 °C |
| Solubility: | slightly soluble in Water |
| Appearance: | white to beige powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 24/25 |
| PSA: | 37.30000 |
| LogP: | 3.28150 |
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- Total:18 Page 1 of 1 1
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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