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| CAS No.: | 7077-05-6 |
|---|---|
| Name: | trans-4-Isopropylcyclohexane carboxylic acid |
| Molecular Structure: | |
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| Formula: | C10H18O2 |
| Molecular Weight: | 170.252 |
| Synonyms: | trans-4-Isopropylcyclohexane carboxylic acid;Cyclohexanecarboxylic acid, 4-isopropyl-, trans-; |
| EINECS: | 230-375-8 |
| Density: | 0.996 g/cm3 |
| Melting Point: | 95 °C |
| Boiling Point: | 263.8 °C at 760 mmHg |
| Flash Point: | 126.9 °C |
| Solubility: | Soluble in alcohol, chloroform and ethyl acetate, but insoluble in water. |
| Appearance: | White crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | R36; R36/37/38 |
| PSA: | 37.30000 |
| LogP: | 2.53340 |
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Specification
The CAS register number of trans-4-Isopropylcyclohexane carboxylic acid is 7077-05-6. It also can be called as Cyclohexanecarboxylicacid, 4-(1-methylethyl)-, trans- and the systematic name about this chemical is trans-4-(1-methylethyl)cyclohexanecarboxylic acid. The molecular formula about this chemical is C10H18O2 and the molecular weight is 170.25. It belongs to the following product categories which include Chiral; Nateglinide; 4-Substituted Cyclohexanecarboxylic Acids and so on. This chemcial can be used as pharmaceutical intermediates to produce nateglinide(a kind of diabetes drugs).
Physical properties about trans-4-Isopropylcyclohexane carboxylic acid are: (1)ACD/LogP: 3.15; (2)ACD/LogD (pH 5.5): 2.54; (3)ACD/LogD (pH 7.4): 0.78; (4)ACD/BCF (pH 5.5): 35.87; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 303.65; (7)ACD/KOC (pH 7.4): 5.28; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 37.3Å2; (12)Index of Refraction: 1.469; (13)Molar Refractivity: 47.64 cm3; (14)Molar Volume: 170.8 cm3; (15)Polarizability: 18.88x10-24cm3; (16)Surface Tension: 35.5 dyne/cm; (17)Enthalpy of Vaporization: 55.23 kJ/mol; (18)Boiling Point: 263.8 °C at 760 mmHg; (19)Vapour Pressure: 0.00294 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)[C@@H]1CC[C@H](CC1)C(O)=O
(2)InChI: InChI=1/C10H18O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h7-9H,3-6H2,1-2H3,(H,11,12)/t8-,9-
(3)InChIKey: YRQKWRUZZCBSIG-KYZUINATBU
(4)Std. InChI: InChI=1S/C10H18O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h7-9H,3-6H2,1-2H3,(H,11,12)/t8-,9-
(5)Std. InChIKey: YRQKWRUZZCBSIG-KYZUINATSA-N