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| CAS No.: | 511-15-9 |
|---|---|
| Name: | TOTAROL |
| Molecular Structure: | |
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| Formula: | C20H30O |
| Molecular Weight: | 286.458 |
| Synonyms: | 2-Phenanthrenol,4b,5,6,7,8,8a,9,10-octahydro-4b,8,8-trimethyl-1-(1-methylethyl)-, (4bS-trans)-;trans-Totarol; |
| EINECS: | 200-158-5 |
| Density: | 0.988 g/cm3 |
| Melting Point: | 128-132 °C(lit.) |
| Boiling Point: | 369.4 °C at 760 mmHg |
| Flash Point: | 166.585 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 20.23000 |
| LogP: | 5.54580 |
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Specification
The 2-Phenanthrenol,4b,5,6,7,8,8a,9,10-octahydro-4b,8,8-trimethyl-1-(1-methylethyl)-, (4bS,8aS)-, with the CAS registry number 511-15-9, is also known as Totarol. This chemical's molecular formula is C20H30O and molecular weight is 286.45. What's more, its IUPAC name is called (4bS,8aS)-4b,8,8-Trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-ol.
Physical properties about 2-Phenanthrenol,4b,5,6,7,8,8a,9,10-octahydro-4b,8,8-trimethyl-1-(1-methylethyl)-, (4bS,8aS)- are: (1)ACD/LogP: 6.405; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.41; (4)ACD/LogD (pH 7.4): 6.41; (5)ACD/BCF (pH 5.5): 43439.57; (6)ACD/BCF (pH 7.4): 43426.18; (7)ACD/KOC (pH 5.5): 72674.25; (8)ACD/KOC (pH 7.4): 72651.84; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 20.23 Å2; (13)Index of Refraction: 1.53; (14)Molar Refractivity: 89.535 cm3; (15)Molar Volume: 289.902 cm3; (16)Polarizability: 35.495×10-24 cm3; (17)Surface Tension: 37.614 dyne/cm; (18)Density: 0.988 g/cm3; (19)Flash Point: 166.585 °C; (20)Enthalpy of Vaporization: 64.038 kJ/mol; (21)Boiling Point: 369.4 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin, eyes and respiratory system or other mucous membranes. Therefore, you should wear suitable protective clothing. In case of contacting 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: Oc1ccc2c(c1C(C)C)CC[C@@H]3[C@@]2(CCCC3(C)C)C
(2) InChI: InChI=1S/C20H30O/c1-13(2)18-14-7-10-17-19(3,4)11-6-12-20(17,5)15(14)8-9-16(18)21/h8-9,13,17,21H,6-7,10-12H2,1-5H3/t17-,20+/m0/s1
(3) InChIKey: ZRVDANDJSTYELM-FXAWDEMLSA-N