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| CAS No.: | 99181-50-7 |
|---|---|
| Name: | 1,3,5-Adamantanetriol |
| Article Data: | 6 |
| Molecular Structure: | |
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| Formula: | C10H16O3 |
| Molecular Weight: | 184.235 |
| Synonyms: | 1,3,5-Adamantanetriol(6CI);1,3,5-Trihydroxyadamantane; |
| Density: | 1.606 g/cm3 |
| Melting Point: | 203-207 °C |
| Boiling Point: | 339.673 °C at 760 mmHg |
| Flash Point: | 168.695 °C |
| PSA: | 60.69000 |
| LogP: | 0.17730 |
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Specification
The 1,3,5-Adamantanetriol, with the CAS registry number 99181-50-7, is also known as Adamantane-1,3,5-triol. It belongs to the product category of Adamantanes. This chemical's molecular formula is C10H16O3 and molecular weight is 184.23. What's more, its systematic name is called Tricyclo[3.3.1.13,7]decane-1,3,5-triol.
Physical properties about 1,3,5-Adamantanetriol are: (1) ACD/LogP: -0.87; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): -1; (4) ACD/LogD (pH 7.4): -1; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 8; (8) ACD/KOC (pH 7.4): 8; (9) #H bond acceptors: 3; (10) #H bond donors: 3; (11) #Freely Rotating Bonds: 3; (12) Polar Surface Area: 60.69 Å2; (13) Index of Refraction: 1.749; (14) Molar Refractivity: 46.696 cm3; (15) Molar Volume: 114.683 cm3; (16) Surface Tension: 105.234 dyne/cm; (17) Density: 1.606 g/cm3; (18) Flash Point: 168.695 °C; (19) Enthalpy of Vaporization: 67.552 kJ/mol; (20) Boiling Point: 339.673 °C at 760 mmHg; (21) Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: OC13CC2(O)CC(CC(O)(C1)C2)C3
(2) InChI: InChI=1/C10H16O3/c11-8-1-7-2-9(12,4-8)6-10(13,3-7)5-8/h7,11-13H,1-6H2
(3) InChIKey: MCYBYTIPMYLHAK-UHFFFAOYAS