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| CAS No.: | 20698-30-0 |
|---|---|
| Name: | TRANS-4-TERT-PENTYLCYCLOHEXANOL |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C11H22O |
| Molecular Weight: | 170.295 |
| Synonyms: | Cyclohexanol,4-tert-pentyl-, trans- (8CI);trans-4-tert-Amylcyclohexanol; |
| Density: | 0.914 g/cm3 |
| Melting Point: | 24-27 °C |
| Boiling Point: | 223.2 °C at 760 mmHg |
| Flash Point: | 90.5 °C |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 20.23000 |
| LogP: | 2.97370 |
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Specification
The Cyclohexanol,4-(1,1-dimethylpropyl)-, trans-, with the CAS registry number 20698-30-0, is also known as Cyclohexanol,4-tert-pentyl-, trans- (8CI) and trans-4-tert-Amylcyclohexanol. This chemical's molecular formula is C11H22O and molecular weight is 170.2918. What's more, its systematic name is trans-4-(1,1-Dimethylpropyl)cyclohexanol.
Physical properties about Cyclohexanol,4-(1,1-dimethylpropyl)-, trans- are: (1) ACD/LogP: 3.59; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 3.59; (4) ACD/LogD (pH 7.4): 3.59; (5) ACD/BCF (pH 5.5): 316.4; (6) ACD/BCF (pH 7.4): 316.4; (7) ACD/KOC (pH 5.5): 2144.25; (8) ACD/KOC (pH 7.4): 2144.25; (9) #H bond acceptors: 1; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 3; (12) Polar Surface Area: 20.23 Å2; (13) Index of Refraction: 1.47; (14) Molar Refractivity: 52.08 cm3; (15) Molar Volume: 186.1 cm3; (16) Polarizability: 20.64×10-24 cm3; (17) Surface Tension: 34.1 dyne/cm; (18) Density: 0.914 g/cm3; (19) Flash Point: 90.5 °C; (20) Enthalpy of Vaporization: 53.45 kJ/mol ; (21) Boiling Point: 223.2 °C at 760 mmHg; (22) Vapour Pressure: 0.0198 mmHg at 25 °C.
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: O[C@H]1CC[C@@H](CC1)C(C)(C)CC
(2) InChI: InChI=1/C11H22O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h9-10,12H,4-8H2,1-3H3/t9-,10-
(3) InChIKey: VDQZABQVXYELSI-MGCOHNPYBC