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CAS No.: | 38446-95-6 |
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Name: | TERT-BUTYL 4-OXOCYCLOHEXANECARBOXYLATE |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C11H18O3 |
Molecular Weight: | 198.262 |
Synonyms: | tert-Butyl 4-oxocyclohexane-1-carboxylate; |
Density: | 1.042 g/cm3 |
Boiling Point: | 271.5 °C at 760 mmHg |
Flash Point: | 113.8 °C |
PSA: | 43.37000 |
LogP: | 2.08740 |
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The Cyclohexanecarboxylicacid, 4-oxo-, 1,1-dimethylethyl ester, with the CAS registry number 38446-95-6, is also known as tert-Butyl 4-oxocyclohexanecarboxylate. It belongs to the product category of Drug Intermediates. This chemical's molecular formula is C11H18O3 and molecular weight is 198.13. What's more, its IUPAC name is called tert-Butyl 4-oxocyclohexane-1-carboxylate.
Physical properties about Cyclohexanecarboxylicacid, 4-oxo-, 1,1-dimethylethyl ester are: (1)ACD/LogP: 1.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.44 ; (4)ACD/LogD (pH 7.4): 1.44; (5)ACD/BCF (pH 5.5): 7.29; (6)ACD/BCF (pH 7.4): 7.29; (7)ACD/KOC (pH 5.5): 144.23; (8)ACD/KOC (pH 7.4): 144.23; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.465; (14)Molar Refractivity: 52.61 cm3; (15)Molar Volume: 190.1 cm3; (16)Surface Tension: 36 dyne/cm; (17)Density: 1.042 g/cm3; (18)Flash Point: 113.8 °C; (19)Enthalpy of Vaporization: 50.98 kJ/mol; (20)Boiling Point: 271.5 °C at 760 mmHg; (21)Vapour Pressure: 0.00641 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: CC(C)(C)OC(=O)C1CCC(=O)CC1
(2) InChI: InChI=1S/C11H18O3/c1-11(2,3)14-10(13)8-4-6-9(12)7-5-8/h8H,4-7H2,1-3H3
(3) InChIKey: HYNBSBAWGATECV-UHFFFAOYSA-N