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| CAS No.: | 39917-38-9 |
|---|---|
| Name: | 1-(3-HYDROXY-ADAMANTAN-1-YL)-ETHANONE |
| Molecular Structure: | |
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| Formula: | C12H18O2 |
| Molecular Weight: | 194.274 |
| Synonyms: | 1-Acetyl-3-hydroxyadamantane;3-Hydroxy-1-acetyl adamantane; |
| Density: | 1.236 g/cm3 |
| Boiling Point: | 303.02 °C at 760 mmHg |
| Flash Point: | 127.946 °C |
| PSA: | 37.30000 |
| LogP: | 1.90670 |
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Specification
The 1-(3-Hydroxyadamantan-1-yl)ethanone, with the CAS registry number 39917-38-9, is also known as 1-Acetyl-3-hydroxyadamantane. This chemical's molecular formula is C12H18O2 and molecular weight is 194.27. What's more, its systematic name is 1-(3-Hydroxyadamantan-1-yl)ethanone.
Physical properties of 1-(3-Hydroxyadamantan-1-yl)ethanone are: (1)ACD/LogP: 0.966; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.97; (4)ACD/LogD (pH 7.4): 0.97; (5)ACD/BCF (pH 5.5): 3.19; (6)ACD/BCF (pH 7.4): 3.19; (7)ACD/KOC (pH 5.5): 79.86; (8)ACD/KOC (pH 7.4): 79.86; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 37.3 Å2; (13)Index of Refraction: 1.587; (14)Molar Refractivity: 52.82 cm3; (15)Molar Volume: 157.201 cm3; (16)Polarizability: 20.939×10-24cm3; (17)Surface Tension: 57.5 dyne/cm; (18)Density: 1.236 g/cm3; (19)Flash Point: 127.946 °C; (20)Enthalpy of Vaporization: 63.012 kJ/mol; (21)Boiling Point: 303.02 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C13CC2CC(CC(O)(C1)C2)C3)C
(2)Std. InChI: InChI=1S/C12H18O2/c1-8(13)11-3-9-2-10(4-11)6-12(14,5-9)7-11/h9-10,14H,2-7H2,1H3
(3)Std. InChIKey: ISGGLYJERYAKTR-UHFFFAOYSA-N