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| CAS No.: | 946-33-8 |
|---|---|
| Name: | 2-BENZYLCYCLOHEXANONE |
| Article Data: | 154 |
| Molecular Structure: | |
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| Formula: | C13H16O |
| Molecular Weight: | 188.269 |
| Synonyms: | Cyclohexanone,2-benzyl- (6CI,7CI,8CI);(?à)-2-Benzyl-1-cyclohexanone;(?à)-2-Benzylcyclohexanone;2-(Phenylmethyl)cyclohexanone;2-Benzylcyclohexanone;NSC 149930;a-Benzylcyclohexanone; |
| EINECS: | 213-420-6 |
| Density: | 1.038 g/cm3 |
| Melting Point: | 28-30 °C |
| Boiling Point: | 303.3 °C at 760 mmHg |
| Flash Point: | 127.5 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 17.07000 |
| LogP: | 2.98840 |
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Specification
The Cyclohexanone,2-(phenylmethyl)- is an organic compound with the formula C13H16O. The IUPAC name of this chemical is 2-benzylcyclohexan-1-one. With the CAS registry number 946-33-8, it is also named as 2-Benzylcyclohexanone. The product's categories are C13 to C14; Carbonyl Compounds; Ketones. Besides, it should be stored in a closed cool and well-ventilated place.
Physical properties about Cyclohexanone,2-(phenylmethyl)- are: (1)ACD/LogP: 2.80; (2)ACD/LogD (pH 5.5): 2.8; (3)ACD/LogD (pH 7.4): 2.8; (4)ACD/BCF (pH 5.5): 78.61; (5)ACD/BCF (pH 7.4): 78.61; (6)ACD/KOC (pH 5.5): 791.4; (7)ACD/KOC (pH 7.4): 791.4; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 17.07 Å2; (11)Index of Refraction: 1.541; (12)Molar Refractivity: 56.96 cm3; (13)Molar Volume: 181.2 cm3; (14)Polarizability: 22.58×10-24cm3; (15)Surface Tension: 40.6 dyne/cm; (16)Density: 1.038 g/cm3; (17)Flash Point: 127.5 °C; (18)Enthalpy of Vaporization: 54.36 kJ/mol; (19)Boiling Point: 303.3 °C at 760 mmHg; (20)Vapour Pressure: 0.000939 mmHg at 25°C.
Preparation: this chemical can be prepared by 2-((E)-benzylidene)-cyclohexanone. This reaction will need reagent In, NH4Cl and solvent ethanol, H2O. The reaction time is 13 hours with reaction temperature of 90 °C. The yield is about 70%.
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Uses of Cyclohexanone,2-(phenylmethyl)-: it can be used to produce 1-acetoxy-2-benzylcyclohexene at ambient temperature. It will need reagent 60 percent aq. HClO4 and solvent CCl4.
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When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C1CCCCC1Cc2ccccc2
(2)InChI: InChI=1/C13H16O/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2
(3)InChIKey: CUYLPYBYCYQGCE-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C13H16O/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2
(5)Std. InChIKey: CUYLPYBYCYQGCE-UHFFFAOYSA-N