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35490-07-4

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Basic Information
CAS No.: 35490-07-4
Name: 2-Cyclohexene-1-carboxylic acid, 2-methyl-4-oxo-, methyl ester
Article Data: 17
Molecular Structure:
Molecular Structure of 35490-07-4 (2-Cyclohexene-1-carboxylic acid, 2-methyl-4-oxo-, methyl ester)
Formula: C9H12O3
Molecular Weight: 168.192
Synonyms: Methyl 2-methyl-4-oxocyclohex-2-enecarboxylate;
Density: 1.107 g/cm3
Boiling Point: 254.9 °C at 760 mmHg
Flash Point: 107.6 °C
PSA: 43.37000
LogP: 1.08480
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Specification

The 2-Cyclohexene-1-carboxylic acid, 2-methyl-4-oxo-, methyl ester has the CAS registry number 35490-07-4. This chemical's molecular formula is C9H12O3 and molecular weight is 168.19. What's more, its systematic name is methyl 2-methyl-4-oxo-cyclohex-2-ene-1-carboxylate.

Physical properties of 2-Cyclohexene-1-carboxylic acid, 2-methyl-4-oxo-, methyl ester are: (1)ACD/LogP: 0.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.64; (4)ACD/LogD (pH 7.4): 0.64; (5)ACD/BCF (pH 5.5): 1.81; (6)ACD/BCF (pH 7.4): 1.81; (7)ACD/KOC (pH 5.5): 53.19; (8)ACD/KOC (pH 7.4): 53.19; (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: 1.479; (14)Molar Refractivity: 43.05 cm3; (15)Molar Volume: 151.8 cm3; (16)Polarizability: 17.06×10-24cm3; (17)Surface Tension: 36.5 dyne/cm; (18)Density: 1.107 g/cm3; (19)Flash Point: 107.6 °C; (20)Enthalpy of Vaporization: 49.23 kJ/mol; (21)Boiling Point: 254.9 °C at 760 mmHg; (22)Vapour Pressure: 0.0168 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC1=CC(=O)CCC1C(=O)OC
(2)InChI: InChI=1S/C9H12O3/c1-6-5-7(10)3-4-8(6)9(11)12-2/h5,8H,3-4H2,1-2H3
(3)InChIKey: AGOJIHXCXNTMPM-UHFFFAOYSA-N