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20547-99-3

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Basic Information
CAS No.: 20547-99-3
Name: 3,5,5-Trimethylcyclohexane-1,4-dione
Article Data: 18
Molecular Structure:
Molecular Structure of 20547-99-3 (3,5,5-Trimethylcyclohexane-1,4-dione)
Formula: C9H14O2
Molecular Weight: 154.209
Synonyms: 2,2,6-trimethylcyclohexane-1,4-dione;
Density: 0.976 g/cm3
Melting Point: 63-65℃
Boiling Point: 236.4 °C at 760 mmHg
Flash Point: 86.2 °C
PSA: 34.14000
LogP: 1.58070
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Specification

The 2,2,6-Trimethyl-1,4-cyclohexanedione, with the CAS registry number of 20547-99-3, is also known as 3,5,5-Trimethylcyclohexane-1,4-dione. This chemical's molecular formula is C9H14O2 and molecular weight is 154.20626. Its systematic name and IUPAC name are the same which is called 2,2,6-trimethylcyclohexane-1,4-dione.

Physical properties of 2,2,6-Trimethyl-1,4-cyclohexanedione are: (1)ACD/LogP: 0.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.61; (4)ACD/LogD (pH 7.4): 0.61; (5)ACD/BCF (pH 5.5): 1.72; (6)ACD/BCF (pH 7.4): 1.72; (7)ACD/KOC (pH 5.5): 51.29; (8)ACD/KOC (pH 7.4): 51.29; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.444; (13)Molar Refractivity: 41.96 cm3; (14)Molar Volume: 157.8 cm3; (15)Surface Tension: 28.7 dyne/cm; (16)Density: 0.976 g/cm3; (17)Flash Point: 86.2 °C; (18)Enthalpy of Vaporization: 47.32 kJ/mol; (19)Boiling Point: 236.4 °C at 760 mmHg; (20)Vapour Pressure: 0.0474 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1C(C)(C)CC(=O)CC1C
(2)InChI: InChI=1/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h6H,4-5H2,1-3H3
(3)InChIKey: HVHHZSFNAYSPSA-UHFFFAOYAP