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Basic Information
CAS No.: 825-04-7
Name: Cyclohexanecarboxylic acid, 1-methyl-, methyl ester
Molecular Structure:
Molecular Structure of 825-04-7 (Cyclohexanecarboxylic acid, 1-methyl-, methyl ester)
Formula: C9H16O2
Molecular Weight: 156.225
Synonyms: Cyclohexane-1-carboxylic acid, 1-methyl, methyl ester;
Density: 0.961 g/cm3
Boiling Point: 182.301 °C at 760 mmHg
Flash Point: 61.427 °C
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Specification

The Cyclohexanecarboxylic acid, 1-methyl-, methyl ester, with the CAS registry number 825-04-7, is also known as Cyclohexane-1-carboxylic acid, 1-methyl, methyl ester. This chemical's molecular formula is C9H16O2 and molecular weight is 156.12. What's more, its systematic name is called Methyl 1-methylcyclohexanecarboxylate.

Physical properties about Cyclohexanecarboxylic acid, 1-methyl-, methyl ester are: (1)ACD/LogP: 2.628; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.63; (4)ACD/LogD (pH 7.4): 2.63; (5)ACD/BCF (pH 5.5): 58.54; (6)ACD/BCF (pH 7.4): 58.54; (7)ACD/KOC (pH 5.5): 640.86; (8)ACD/KOC (pH 7.4): 640.86; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.445; (14)Molar Refractivity: 43.234 cm3; (15)Molar Volume: 162.489 cm3; (16)Polarizability: 17.139×10-24cm3; (17)Surface Tension: 30.768 dyne/cm; (18)Density: 0.961 g/cm3; (19)Flash Point: 61.427 °C; (20)Enthalpy of Vaporization: 41.855 kJ/mol; (21)Boiling Point: 182.301 °C at 760 mmHg; (22)Vapour Pressure: 0.816 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)C1(C)CCCCC1
(2) InChI: InChI=1S/C9H16O2/c1-9(8(10)11-2)6-4-3-5-7-9/h3-7H2,1-2H3
(3) InChIKey: NKZISBBWNQEPAH-UHFFFAOYSA-N