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| CAS No.: | 591-48-0 |
|---|---|
| Name: | 3-METHYL-1-CYCLOHEXENE |
| Molecular Structure: | |
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| Formula: | C7H12 |
| Molecular Weight: | 96.1723 |
| Synonyms: | 1-Methylcyclohex-2-ene;3-Methyl-1-cyclohexene;3-Methylcyclohexene; |
| EINECS: | 209-717-5 |
| Density: | 0.803 g/cm3 |
| Melting Point: | -123.51°C |
| Boiling Point: | 104.3 °C at 760 mmHg |
| Flash Point: | -3 °C |
| Solubility: | Water: 45.4 mg/L |
| Appearance: | colourless liquid |
| Risk Codes: | 11 |
| Safety: | 16-33 |
| PSA: | 0.00000 |
| LogP: | 2.36260 |
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Specification
The Cyclohexene, 3-methyl-, with the CAS registry number 591-48-0, is also known as 3-Methyl-1-cyclohexene. Its EINECS number is 209-717-5. This chemical's molecular formula is C7H12 and molecular weight is 96.17. What's more, its IUPAC name is 3-Methylcyclohexene.
Physical properties of Cyclohexene, 3-methyl- are: (1)ACD/LogP: 3.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.39; (4)ACD/LogD (pH 7.4): 3.39; (5)ACD/BCF (pH 5.5): 220.83; (6)ACD/BCF (pH 7.4): 220.83; (7)ACD/KOC (pH 5.5): 1657.63; (8)ACD/KOC (pH 7.4): 1657.63; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.446; (14)Molar Refractivity: 31.98 cm3; (15)Molar Volume: 119.7 cm3; (16)Polarizability: 12.67×10-24 cm3; (17)Surface Tension: 26.2 dyne/cm; (18)Density: 0.803 g/cm3; (19)Enthalpy of Vaporization: 32.92 kJ/mol; (20)Boiling Point: 104.3 °C at 760 mmHg; (21)Vapour Pressure: 36 mmHg at 25 °C.
Preparation: this chemical can be prepared by methylmagnesium iodide and 2-cyclohexenyl mesitoate at the ambient temperature. This reaction will need reagent CuCN and solvent diethyl ether with the reaction time of 4 hours. The yield is about 62%.
Uses of Cyclohexene, 3-methyl-: it can be used to produce 4-methyl-cyclohex-2-enone. It will need reagent CrO3-(pyridine)2 complex and solvent CH2Cl2.
When you are using this chemical, please be cautious about it as the following:
It is highly flammable, so you should keep it away from sources of ignition - No smoking. When using it, you should take precautionary measures against static discharges.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1CCCC=C1
(2)InChI: InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h3,5,7H,2,4,6H2,1H3
(3)InChIKey: UZPWKTCMUADILM-UHFFFAOYSA-N