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| CAS No.: | 3205-34-3 |
|---|---|
| Name: | [1S,2S,(-)]-1,2-Cyclohexanedimethanol |
| Molecular Structure: | |
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| Formula: | C8H16O2 |
| Molecular Weight: | 144.214 |
| Synonyms: | 1,2-Cyclohexanedimethanol, (+)-trans- (8CI);1,2-Cyclohexanedimethanol, (1S-trans)-;trans-(+)-1,2-Bis(hydroxymethyl)cyclohexane;(S,S)-1,2-Bis(hydroxymethyl)cyclohexane;(1S,2S)-1,2-Bis(hydroxymethyl)cyclohexane; |
| EINECS: | 1308068-626-2 |
| Density: | 1.004 g/cm3 |
| Melting Point: | 60-63℃ |
| Boiling Point: | 270.082 °C at 760 mmHg |
| Flash Point: | 128.974 °C |
| PSA: | 40.46000 |
| LogP: | 0.77740 |
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Specification
The (1S,2S)-Cyclohexane-1,2-dimethanol, with the CAS registry number 3205-34-3, is also known as trans-(+)-1,2-Bis(hydroxymethyl)cyclohexane. This chemical's molecular formula is C8H16O2 and molecular weight is 144.21. What's more, its systematic name is (1S,2S)-1,2-Cyclohexanediyldimethanol.
Physical properties of (1S,2S)-Cyclohexane-1,2-dimethanol are: (1)ACD/LogP: 0.528; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.53; (4)ACD/LogD (pH 7.4): 0.53; (5)ACD/BCF (pH 5.5): 1.48; (6)ACD/BCF (pH 7.4): 1.48; (7)ACD/KOC (pH 5.5): 46.15; (8)ACD/KOC (pH 7.4): 46.15; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 40.46 Å2; (13)Index of Refraction: 1.471; (14)Molar Refractivity: 40.128 cm3; (15)Molar Volume: 143.596 cm3; (16)Polarizability: 15.908×10-24cm3; (17)Surface Tension: 40.6 dyne/cm; (18)Density: 1.004 g/cm3; (19)Flash Point: 128.974 °C; (20)Enthalpy of Vaporization: 59.012 kJ/mol; (21)Boiling Point: 270.082 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: OC[C@H]1CCCC[C@@H]1CO
(2)Std. InChI: InChI=1S/C8H16O2/c9-5-7-3-1-2-4-8(7)6-10/h7-10H,1-6H2/t7-,8-/m1/s1
(3)Std. InChIKey: XDODWINGEHBYRT-HTQZYQBOSA-N