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1196-22-1

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Basic Information
CAS No.: 1196-22-1
Name: 2-methyl-6-oxocyclopent-1-enyl acetate
Article Data: 8
Molecular Structure:
Molecular Structure of 1196-22-1 (2-methyl-6-oxocyclopent-1-enyl acetate)
Formula: C8H10O3
Molecular Weight: 154.166
Synonyms: 2-Cyclopenten-1-one,2-hydroxy-3-methyl-, acetate (6CI,7CI,8CI);NSC 109960;
EINECS: 214-809-3
Density: 1.13 g/cm3
Boiling Point: 278 °C at 760 mmHg
Flash Point: 121.6 °C
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Specification

The 2-Cyclopenten-1-one, 2-(acetyloxy)-3-methyl-, with the CAS registry number 1196-22-1, is also known as 2-Methyl-5-oxocyclopent-1-en-1-yl acetate. This chemical's molecular formula is C8H10O3 and molecular weight is 154.1632. What's more, its IUPAC name is (2-Methyl-5-oxocyclopenten-1-yl) acetate.

Physical properties about 2-Cyclopenten-1-one, 2-(acetyloxy)-3-methyl- are: (1)ACD/LogP: 0.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.77; (4)ACD/LogD (pH 7.4): 0.77; (5)ACD/BCF (pH 5.5): 2.26; (6)ACD/BCF (pH 7.4): 2.26; (7)ACD/KOC (pH 5.5): 62.35; (8)ACD/KOC (pH 7.4): 62.35; (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: 1.477; (14)Molar Refractivity: 38.46 cm3; (15)Molar Volume: 135.9 cm3; (16)Polarizability: 15.24×10-24 cm3; (17)Surface Tension: 35.4 dyne/cm; (18)Density: 1.13 g/cm3; (19)Flash Point: 121.6 °C; (20)Enthalpy of Vaporization: 51.66 kJ/mol; (21)Boiling Point: 278 °C at 760 mmHg; (22)Vapour Pressure: 0.00437 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O/C1=C(/CCC1=O)C)C
(2) InChI: InChI=1/C8H10O3/c1-5-3-4-7(10)8(5)11-6(2)9/h3-4H2,1-2H3
(3) InChIKey: NNYIMCWMHNKLNZ-UHFFFAOYAI