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CAS No.: | 4883-60-7 |
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Name: | 3,5,5-TRIMETHYLCYCLOHEXANE-1,2-DIONE |
Article Data: | 10 |
Molecular Structure: | |
Formula: | C9H14O2 |
Molecular Weight: | 154.209 |
Synonyms: | 2-Hydroxy-3,5,5-trimethyl-2-cyclohexen-1-one;2-Hydroxy-3,5,5-trimethyl-2-cyclohexenone;2-Hydroxyisophorone; |
EINECS: | 610-435-3 |
Density: | 1.044 g/cm3 |
Melting Point: | 89-90 °C |
Boiling Point: | 261.5 °C at 760 mmHg |
Flash Point: | 108.5 °C |
Appearance: | colourless to pale yellow solid |
PSA: | 37.30000 |
LogP: | 2.20750 |
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This chemical is called 2-Cyclohexen-1-one, 2-hydroxy-3,5,5-trimethyl-, and its systematic name is 2-Hydroxy-3,5,5-trimethylcyclohex-2-en-1-one. With the molecular formula of C9H14O2, its molecular weight is 154.21. The CAS registry number of this chemical is 4883-60-7.
Other characteristics of the 2-Cyclohexen-1-one, 2-hydroxy-3,5,5-trimethyl- can be summarised as followings: (1)ACD/LogP: 1.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.84; (4)ACD/LogD (pH 7.4): 1.83; (5)ACD/BCF (pH 5.5): 14.66; (6)ACD/BCF (pH 7.4): 14.41; (7)ACD/KOC (pH 5.5): 237.88; (8)ACD/KOC (pH 7.4): 233.76; (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: 1.494; (14)Molar Refractivity: 43.01 cm3; (15)Molar Volume: 147.6 cm3; (16)Polarizability: 17.05×10-24cm3; (17)Surface Tension: 35.1 dyne/cm; (18)Density: 1.044 g/cm3; (19)Flash Point: 108.5 °C; (20)Enthalpy of Vaporization: 57.98 kJ/mol; (21)Boiling Point: 261.5 °C at 760 mmHg; (22)Vapour Pressure: 0.00165 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C1C(\O)=C(/CC(C)(C)C1)C
2.InChI: InChI=1/C9H14O2/c1-6-4-9(2,3)5-7(10)8(6)11/h11H,4-5H2,1-3H3
3.InChIKey: DWGZTTFGUFHAJX-UHFFFAOYAK