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823-45-0

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Basic Information
CAS No.: 823-45-0
Name: 2-(HYDROXYMETHYLENE)CYCLOHEXANONE
Article Data: 31
Molecular Structure:
Molecular Structure of 823-45-0 (2-(HYDROXYMETHYLENE)CYCLOHEXANONE)
Formula: C7H10O2
Molecular Weight: 126.155
Synonyms: 2-(Hydroxymethylene)cyclohexanone;a-(Hydroxymethylene)cyclohexanone;
EINECS: 212-514-4
Density: 1.247 g/cm3
Boiling Point: 239.5 °C at 760 mmHg
Flash Point: 97.9 °C
PSA: 37.30000
LogP: 1.57140
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Specification

The Cyclohexanone,2-(hydroxymethylene)-, with the CAS registry number 823-45-0, is also known as 2-(Hydroxymethylene)cyclohexanone and a-(Hydroxymethylene)cyclohexanone. Its EINECS registry number is 212-514-4. This chemical's molecular formula is C7H10O2 and molecular weight is 126.15. What's more, its systematic name is 2-(Hydroxymethylidene)cyclohexan-1-one.

Physical properties about Cyclohexanone,2-(hydroxymethylene)- are: (1) ACD/LogP: 0.69; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): -0.35; (4) ACD/LogD (pH 7.4): -2.12; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 5.13; (8) ACD/KOC (pH 7.4): 1; (9) #H bond acceptors: 2; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 1; (12) Polar Surface Area: 26.3 Å2; (13) Index of Refraction: 1.621; (14) Molar Refractivity: 35.58 cm3; (15) Molar Volume: 101.1 cm3; (16) Polarizability: 14.1×10-24 cm3; (17) Surface Tension: 64.6 dyne/cm; (18) Density: 1.247 g/cm3; (19) Flash Point: 97.9 °C; (20) Enthalpy of Vaporization: 55.36 kJ/mol; (21) Boiling Point: 239.5 °C at 760 mmHg; (22) Vapour Pressure: 0.00703 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1/C(=C\O)CCCC1
(2) InChI: InChI=1/C7H10O2/c8-5-6-3-1-2-4-7(6)9/h5,8H,1-4H2/b6-5-
(3) InChIKey: ORTWDKQPXZLPCA-WAYWQWQTBN