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107389-91-3

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Basic Information
CAS No.: 107389-91-3
Name: Cleroindicin B
Article Data: 5
Molecular Structure:
Molecular Structure of 107389-91-3 (Cleroindicin B)
Formula: C8H14O3
Molecular Weight: 158.197
Synonyms: CleroindicinB;4-Hydroxy-4-(2-hydroxyethyl)cyclohexanone;
Density: 1.185 g/cm3
Boiling Point: 312.1 °C at 760 mmHg
Flash Point: 156.8 °C
PSA: 57.53000
LogP: 0.24300
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Specification

The Cyclohexanone,4-hydroxy-4-(2-hydroxyethyl)-, with the CAS registry number 107389-91-3, is also known as 4-Hydroxy-4-(2-hydroxyethyl)cyclohexanone. This chemical's molecular formula is C8H14O3 and molecular weight is 158.195. What's more, its IUPAC name is 4-Hydroxy-4-(2-hydroxyethyl)cyclohexan-1-one.

Physical properties about Cyclohexanone,4-hydroxy-4-(2-hydroxyethyl)- are: (1) ACD/LogP: -1.00; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): -0.99; (4) ACD/LogD (pH 7.4): -0.99; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 6.85; (8) ACD/KOC (pH 7.4): 6.85; (9) #H bond acceptors: 3; (10) #H bond donors: 2; (11) #Freely Rotating Bonds: 4; (12) Polar Surface Area: 35.53 Å2; (13) Index of Refraction: 1.513; (14) Molar Refractivity: 40.15 cm3; (15) Molar Volume: 133.4 cm3; (16) Polarizability: 15.92×10-24 cm3; (17) Surface Tension: 50.8 dyne/cm; (18) Density: 1.185 g/cm3; (19) Flash Point: 156.8 °C; (20) Enthalpy of Vaporization: 64.12 kJ/mol; (21) Boiling Point: 312.1 °C at 760 mmHg; (22) Vapour Pressure: 4.77E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1CCC(O)(CCO)CC1
(2) InChI: InChI=1/C8H14O3/c9-6-5-8(11)3-1-7(10)2-4-8/h9,11H,1-6H2
(3) InChIKey: QLSFMYCHPVOSCD-UHFFFAOYAJ