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| CAS No.: | 56674-88-5 |
|---|---|
| Name: | 4-Oxoadamantane-1-carboxylic acid methyl ester |
| Article Data: | 21 |
| Molecular Structure: | |
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| Formula: | C12H16O3 |
| Molecular Weight: | 208.25 |
| Synonyms: | 4-Oxoadamantane-1-carboxylic acid methyl ester; |
| Density: | 1.237 g/cm3 |
| Melting Point: | 53-54 °C |
| Boiling Point: | 300.944 °C at 760 mmHg |
| Flash Point: | 130.423 °C |
| PSA: | 43.37000 |
| LogP: | 1.55480 |
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Specification
The Methyl 4-oxoadamantane-1-carboxylate, with the CAS registry number 56674-88-5, is also known as 4-Oxoadamantane-1-carboxylic acid methyl ester. This chemical's molecular formula is C12H16O3 and molecular weight is 208.25. What's more, its systematic name is Methyl 4-oxo-1-adamantanecarboxylate.
Physical properties of Methyl 4-oxoadamantane-1-carboxylate are: (1)ACD/LogP: 1.091; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.09; (4)ACD/LogD (pH 7.4): 1.09; (5)ACD/BCF (pH 5.5): 3.98; (6)ACD/BCF (pH 7.4): 3.98; (7)ACD/KOC (pH 5.5): 93.49; (8)ACD/KOC (pH 7.4): 93.49; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.545; (14)Molar Refractivity: 53.204 cm3; (15)Molar Volume: 168.316 cm3; (16)Polarizability: 21.092×10-24cm3; (17)Surface Tension: 48.0 dyne/cm; (18)Density: 1.237 g/cm3; (19)Flash Point: 130.423 °C; (20)Enthalpy of Vaporization: 54.105 kJ/mol; (21)Boiling Point: 300.944 °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: O=C(OC)C32CC1C(=O)C(CC(C1)C2)C3
(2)Std. InChI: InChI=1S/C12H16O3/c1-15-11(14)12-4-7-2-8(5-12)10(13)9(3-7)6-12/h7-9H,2-6H2,1H3
(3)Std. InChIKey: DUPFRYAOGHZOCO-UHFFFAOYSA-N