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| CAS No.: | 68435-07-4 |
|---|---|
| Name: | NIST68435-07-4 |
| Article Data: | 13 |
| Molecular Structure: | |
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| Formula: | C12H18O3 |
| Molecular Weight: | 210.273 |
| Synonyms: | 1-Methoxycarbonyl-3-adamantanol;Methyl 3-hydroxy-1-adamantanecarboxylate; |
| Density: | 1.285 g/cm3 |
| Boiling Point: | 295.3 °C at 760 mmHg |
| Flash Point: | 120 °C |
| PSA: | 46.53000 |
| LogP: | 1.49070 |
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Specification
The Tricyclo[3.3.1.13,7]decane-1-carboxylicacid, 3-hydroxy-, methyl ester, with the CAS registry number 68435-07-4, is also known as 1-Methoxycarbonyl-3-adamantanol. This chemical's molecular formula is C12H18O3 and formula weight is 210.2695. What's more, its IUPAC name is methyl 3-hydroxyadamantane-1-carboxylate.
Physical properties of Tricyclo[3.3.1.13,7]decane-1-carboxylicacid, 3-hydroxy-, methyl ester are: (1)ACD/LogP: 1.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.3; (4)ACD/BCF (pH 5.5): 5.73; (5)ACD/KOC (pH 5.5): 121.4; (6)#H bond acceptors: 3; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 3; (9)Polar Surface Area: 35.53 Å2; (10)Index of Refraction: 1.581; (11)Molar Refractivity: 54.56 cm3; (12)Molar Volume: 163.5 cm3; (13)Surface Tension: 58.9 dyne/cm; (14)Density: 1.285 g/cm3; (15)Flash Point: 120 °C; (16)Enthalpy of Vaporization: 62.06 kJ/mol; (17)Boiling Point: 295.3 °C at 760 mmHg; (18)Vapour Pressure: 0.00016 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC(=O)C12CC3CC(C1)CC(C3)(C2)O
(2)InChI: InChI=1S/C12H18O3/c1-15-10(13)11-3-8-2-9(4-11)6-12(14,5-8)7-11/h8-9,14H,2-7H2,1H3
(3)InChIKey: BEBYNYCNFDDIFE-UHFFFAOYSA-N