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Basic Information
CAS No.: 7500-91-6
Name: methyl 1-methyl-2-oxocyclohexanecarboxylate
Article Data: 11
Molecular Structure:
Molecular Structure of 7500-91-6 (methyl 1-methyl-2-oxocyclohexanecarboxylate)
Formula: C9H14O3
Molecular Weight: 170.208
Synonyms: 1-Methyl-2-oxocyclohexanecarboxylic acid, methyl ester;
Density: 1.07 g/cm3
Boiling Point: 234.3 °C at 760 mmHg
Flash Point: 95.6 °C
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Specification

The IUPAC name of this chemical is Methyl 1-methyl-2-oxo-cyclohexane-1-carboxylate. With the CAS registry number 7500-91-6, it is also named as 1-Methyl-2-oxocyclohexanecarboxylic acid, methyl ester. In addition, the molecular formula is C9H14O3 and the molecular weight is 170.2057.

Physical properties about Methyl 1-methyl-2-oxo-cyclohexane-1-carboxylate are: (1)ACD/LogP: 0.83; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 43.37 Å2; (7)Index of Refraction: 1.457; (8)Molar Refractivity: 43.36 cm3; (9)Molar Volume: 158.9 cm3; (10)Polarizability: 17.19 ×10-24cm3; (11)Surface Tension: 35.4 dyne/cm; (12)Density: 1.07 g/cm3; (13)Flash Point: 95.6 °C; (14)Enthalpy of Vaporization: 47.11 kJ/mol; (15)Boiling Point: 234.3 °C at 760 mmHg; (16)Vapour Pressure: 0.0532 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)C1(C(=O)CCCC1)C
(2)InChI: InChI=1/C9H14O3/c1-9(8(11)12-2)6-4-3-5-7(9)10/h3-6H2,1-2H3
(3)InChIKey: XVOWMIBAOJEFIT-UHFFFAOYAZ