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| CAS No.: | 70788-30-6 |
|---|---|
| Name: | 1-(2,2,6-TRIMETHYLCYCLOHEXYL)-3-HEXANOL |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C15H30O |
| Molecular Weight: | 226.403 |
| Synonyms: | 1-(2,2,6-Trimethylcyclohexyl)-3-hexanol;Finotimber;Timberol;a-Propyl-2,2,6-trimethyl-cyclohexanepropanol; |
| EINECS: | 274-892-7 |
| Density: | 0.85 g/cm3 |
| Boiling Point: | 279.9 °C at 760 mmHg |
| Flash Point: | 124.3 °C |
| Solubility: | insoluble in water, soluble in oils and organic solvents |
| Appearance: | Colourless viscous liquid |
| PSA: | 20.23000 |
| LogP: | 4.39000 |
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- Total:30 Page 1 of 1 1
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Specification
The Timberol, with the CAS registry number 70788-30-6, is also known as 1-(2,2,6-Trimethylcyclohexyl)-3-hexanol and a-Propyl-2,2,6-trimethyl-cyclohexanepropanol. Its EINECS registry number is 274-892-7. This chemical's molecular formula is C15H30O and molecular weight is 226.4. What's more, both its IUPAC name and systematic name are the same which is called 1-(2,2,6-Trimethylcyclohexyl)hexan-3-ol.
Physical properties about Timberol are: (1) ACD/LogP: 5.87; (2) # of Rule of 5 Violations: 1; (3) ACD/LogD (pH 5.5): 5.87; (4) ACD/LogD (pH 7.4): 5.87; (5) ACD/BCF (pH 5.5): 17025.99; (6) ACD/BCF (pH 7.4): 17025.99; (7) ACD/KOC (pH 5.5): 37172.14; (8) ACD/KOC (pH 7.4): 37172.14; (9) #H bond acceptors: 1; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 6; (12) Polar Surface Area: 9.23 Å2; (13) Index of Refraction: 1.446; (14) Molar Refractivity: 71.05 cm3; (15) Molar Volume: 266.3 cm3; (16) Polarizability: 28.16×10-24 cm3; (17) Surface Tension: 29.3 dyne/cm; (18) Density: 0.85 g/cm3; (19) Flash Point: 124.3 °C; (20) Enthalpy of Vaporization: 60.2 kJ/mol; (21) Boiling Point: 279.9 °C at 760 mmHg; (22) Vapour Pressure: 0.000469 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: OC(CCC)CCC1C(CCCC1(C)C)C
(2) InChI: InChI=1/C15H30O/c1-5-7-13(16)9-10-14-12(2)8-6-11-15(14,3)4/h12-14,16H,5-11H2,1-4H3
(3) InChIKey: BVDMQAQCEBGIJR-UHFFFAOYAZ