2-Cyclohexen-1-one, 2-hydroxy-3,5,5-trimethyl- supplier

Name
3,5,5-TRIMETHYLCYCLOHEXANE-1,2-DIONE
EINECS 610-435-3
CAS No. 4883-60-7
Article Data10
CAS DataBase
Density 1.044 g/cm³
Solubility
Melting Point 89-90 °C
Formula C₉H₁₄O₂
Boiling Point 261.5 °C at 760 mmHg
Molecular Weight 154.209
Flash Point 108.5 °C
Transport Information
Appearance colourless to pale yellow solid
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2-Hydroxy-3,5,5-trimethyl-2-cyclohexen-1-one;2-Hydroxy-3,5,5-trimethyl-2-cyclohexenone;2-Hydroxyisophorone;
PSA 37.30000
LogP 2.20750

2-Cyclohexen-1-one, 2-hydroxy-3,5,5-trimethyl- Specification

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

Product Name

3,5,5-TRIMETHYLCYCLOHEXANE-1,2-DIONE

2-Cyclohexen-1-one, 2-hydroxy-3,5,5-trimethyl- Specification

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