- Cyclohexene
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Cas Database |
| Name |
Cyclohexene, 1-methyl- |
EINECS | 209-718-0 |
| CAS No. | 591-49-1 | Density | 0.817 g/cm3 |
| PSA | 0.00000 | LogP | 2.50670 |
| Solubility | 52 mg/L at 25 °C in water | Melting Point |
-119.4°C |
| Formula | C7H12 | Boiling Point | 108.938 °C at 760 mmHg |
| Molecular Weight | 96.1723 | Flash Point | 25 °F |
| Transport Information | UN 3295 | Appearance | colourless liquid |
| Safety | 16-26-36-62 | Risk Codes | 11-36/37/38-65 |
| Molecular Structure |
|
Hazard Symbols |
 F,  Xn,  Xi
|
| Synonyms |
1-Methylcyclohexene;2-Methylcyclohexene;NSC 66539;a-Methylcyclohexene; |
Article Data | 311 |
Cyclohexene, 1-methyl- Synthetic route
| Conditions | Yield |
|---|---|
| In water Ambient temperature; | 99% |
| With Grotjahn’s catalyst In [(2)H6]acetone at 70℃; for 1h; Reagent/catalyst; Inert atmosphere; Glovebox; | 98% |
| With (μ-Cl)2Ni2(1,3-bis(2,6-diisopropylphenyl)-1,3-dihydro-2H-imidazol-2-ylidene)2 In dichloromethane at 20℃; for 3h; | 79% |
- 42288-78-8, 42288-79-9
cis-methyl-2 phenylacetoxy cyclohexane
A
- 591-49-1
1-methylcyclohex-1-ene
B
- 591-48-0
3-methyl-1-cyclohexene
C
- 124-38-9
carbon dioxide
D
- 82166-21-0
methyl cyclohexane
| Conditions | Yield |
|---|---|
| In pentane Irradiation; Further byproducts given; | A 1.4% B 13% C 97% D 6.7% |
| Conditions | Yield |
|---|---|
| Stage #1: methyl magnesium iodide; cyclohexanone In diethyl ether Stage #2: With iodine In toluene Heating; | 95% |
| Yield given. Multistep reaction; | |
| 2) dehydration; Yield given. Multistep reaction; |
| Conditions | Yield |
|---|---|
| Stage #1: methylmagnesium chloride; cyclohexanone In tetrahydrofuran at -10 - 0℃; for 0.5h; Inert atmosphere; Stage #2: With toluene-4-sulfonic acid In 1,2-dichloro-ethane Reflux; | 92% |
| Conditions | Yield |
|---|---|
| With phosphoric acid at 110 - 120℃; | 91% |
| With aluminum(III) sulfate; iodine | |
| With aluminum(III) sulfate; toluene-4-sulfonic acid |
- 590-67-0
1-Methylcyclohexanol
- 108-24-7
acetic anhydride
A
- 591-49-1
1-methylcyclohex-1-ene
B
- 16737-30-7
1-acetoxy-1-methyl-cyclohexane
| Conditions | Yield |
|---|---|
| With scandium tris(trifluoromethanesulfonate) In acetonitrile at -20℃; for 5h; | A 9% B 91% |
- 590-67-0
1-Methylcyclohexanol
A
- 591-49-1
1-methylcyclohex-1-ene
B
- 16737-30-7
1-acetoxy-1-methyl-cyclohexane
| Conditions | Yield |
|---|---|
| With acetic anhydride; scandium tris(trifluoromethanesulfonate) In acetonitrile at -20℃; for 5h; | A 9% B 91% |
| Conditions | Yield |
|---|---|
| With ammonium hypophosphorous acid; palladium on activated charcoal In benzene for 3h; | A n/a B 87% |
- 13151-07-0
2-methyl-1,7-octadiene
- 591-49-1
1-methylcyclohex-1-ene
| Conditions | Yield |
|---|---|
| With trans-dichlorobis(2,6-dibromphenoxy)oxotungsten(VI); tetraethyllead(IV) In various solvent(s) at 90℃; for 2h; | 84% |
- 57337-77-6
1-(N,N-Dichloroamino)-1-methylcyclohexane
A
- 591-49-1
1-methylcyclohex-1-ene
B
- 1192-37-6
methylenecyclohexane
| Conditions | Yield |
|---|---|
| In neat (no solvent) at 210℃; Product distribution; var. reactor materials; | A 80% B 20% |
Cyclohexene, 1-methyl- Specification
The Cyclohexene, 1-methyl- is an organic compound with the molecular formula of C7H12. The IUPAC name of this chemical is 1-methylcyclohexene. With the CAS registry number 591-49-1, it is also named as 3-Methyl-1-cyclohexene. It is colourless liquid which is stable, but may be prone to polymerization. And it may be stabilized by the addition of around 10 ppm hydroquinone. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.333; (4)ACD/LogD (pH 7.4): 3.333; (5)ACD/BCF (pH 5.5): 201.066; (6)ACD/BCF (pH 7.4): 201.066; (7)ACD/KOC (pH 5.5): 1550.019; (8)ACD/KOC (pH 7.4): 1550.019; (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: 1.456; (14)Molar Refractivity: 31.978 cm3; (15)Molar Volume: 117.732 cm3; (16)Polarizability: 12.677×10-24cm3; (17)Surface Tension: 25.525 dyne/cm; (18)Density: 0.817 g/cm3; (19)Flash Point: °C; (20)Enthalpy of Vaporization: 33.33 kJ/mol; (21)Boiling Point: 108.938 °C at 760 mmHg; (22)Vapour Pressure: 29.712 mmHg at 25°C.
Preparation of Cyclohexene, 1-methyl-: It can be obtained by methylenecyclohexane. This reaction needs solvents liquid sulphur dioxide and H2O at ambient temperature. The yield is 99%.
Uses of Cyclohexene, 1-methyl-: It can react with methanol to get methyl-(1-methyl-cyclohexyl)-ether. This reaction needs reagent conc. H2SO4 at temperature of 60 °C. The reaction time is 60 hours. The yield is 37.8 %.
When you are using this chemical, please be cautious about it as the following:
It is highly flammable, so people should keep it away from sources of ignition. And it is irritating to eyes, respiratory system and skin. What's more, it may cause lung damage if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing. If swallowed, do not induce vomitting; seek medical advice immediately and show this container or label.
People can use the following data to convert to the molecule structure.
1. SMILES: CC1=CCCCC1
2. InChI: InChI=1/C7H12/c1-7-5-3-2-4-6-7/h5H,2-4,6H2,1H3
3. InChIKey: CTMHWPIWNRWQEG-UHFFFAOYAY
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