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21996-61-2

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Basic Information
CAS No.: 21996-61-2
Name: 3-(Hydroxymethyl)cyclohexanone
Molecular Structure:
Molecular Structure of 21996-61-2 (3-(Hydroxymethyl)cyclohexanone)
Formula: C7H12O2
Molecular Weight: 128.169
Synonyms: 3-(Hydroxymethyl)cyclohexan-1-one;
Density: 1.054 g/cm3
Boiling Point: 239.8 °C at 760 mmHg
Flash Point: 98 °C
PSA: 37.30000
LogP: 0.73800
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  • 3-(Hydroxymethyl)cyclohexanone CAS NO.21996-61-2

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Specification

The 3-(Hydroxymethyl)cyclohexanone, with the CAS registry number 21996-61-2, is also known as 3-(Hydroxymethyl)cyclohexan-1-one. It belongs to the product categories of Hydroxymethyl's; Ring Systems. This chemical's molecular formula is C7H12O2 and molecular weight is 128.169. What's more, its systematic name is 3-(Hydroxymethyl)cyclohexanone.

Physical properties about 3-(Hydroxymethyl)cyclohexanone are: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 13.5; (5)ACD/KOC (pH 7.4): 13.5; (6)#H bond acceptors: 2; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 2; (9)Polar Surface Area: 37.3 Å2; (10)Index of Refraction: 1.472; (11)Molar Refractivity: 34.02 cm3; (12)Molar Volume: 121.5 cm3; (13)Polarizability: 13.49×10-24 cm3; (14)Surface Tension: 37.5 dyne/cm; (15)Density: 1.054 g/cm3; (16)Flash Point: 98 °C; (17)Enthalpy of Vaporization: 55.4 kJ/mol; (18)Boiling Point: 239.8 °C at 760 mmHg; (19)Vapour Pressure: 0.00688 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1CC(CO)CCC1
(2) InChI: InChI=1/C7H12O2/c8-5-6-2-1-3-7(9)4-6/h6,8H,1-5H2
(3) InChIKey: OTZGKTIHFHBTGZ-UHFFFAOYAA