CAS No.591-49-1,1-METHYL-1-CYCLOHEXENE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	591-49-1
Name:	1-METHYL-1-CYCLOHEXENE
Article Data:	311

Formula:	C₇H₁₂
Molecular Weight:	96.1723
Synonyms:	1-Methylcyclohexene;2-Methylcyclohexene;NSC 66539;a-Methylcyclohexene;
EINECS:	209-718-0
Density:	0.817 g/cm³
Melting Point:	-119.4°C
Boiling Point:	108.938 °C at 760 mmHg
Flash Point:	25 °F
Solubility:	52 mg/L at 25 °C in water
Appearance:	colourless liquid
Hazard Symbols:	F, Xn, Xi
Risk Codes:	11-36/37/38-65
Safety:	16-26-36-62
Transport Information:	UN 3295
PSA:	0.00000
LogP:	2.50670

Synthetic route

: 1192-37-6
methylenecyclohexane

: 591-49-1
1-methylcyclohex-1-ene

Conditions

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

Conditions	Yield
In pentane Irradiation; Further byproducts given;	A 1.4% B 13% C 97% D 6.7%

...Expand

: 917-64-6
methyl magnesium iodide

: 108-94-1
cyclohexanone

: 591-49-1
1-methylcyclohex-1-ene

Conditions

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;

: 676-58-4
methylmagnesium chloride

: 108-94-1
cyclohexanone

: 591-49-1
1-methylcyclohex-1-ene

Conditions

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%

: 590-67-0
1-Methylcyclohexanol

: 591-49-1
1-methylcyclohex-1-ene

Conditions

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

Conditions	Yield
With scandium tris(trifluoromethanesulfonate) In acetonitrile at -20℃; for 5h;	A 9% B 91%

...Expand

: 590-67-0
1-Methylcyclohexanol

A: 591-49-1
1-methylcyclohex-1-ene

B: 16737-30-7
1-acetoxy-1-methyl-cyclohexane

Conditions

Conditions	Yield
With acetic anhydride; scandium tris(trifluoromethanesulfonate) In acetonitrile at -20℃; for 5h;	A 9% B 91%

: 1192-37-6
methylenecyclohexane

A: 591-49-1
1-methylcyclohex-1-ene

B: 82166-21-0
methyl cyclohexane

Conditions

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

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

Conditions	Yield
In neat (no solvent) at 210℃; Product distribution; var. reactor materials;	A 80% B 20%

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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%.

Cyclohexene, 1-methyl- can be obtained by methylenecyclohexane

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 %.

Cyclohexene, 1-methyl- can react with methanol to get methyl-(1-methyl-cyclohexyl)-ether

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