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591-49-1

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Identification

Name
1-METHYL-1-CYCLOHEXENE
CAS
591-49-1
Synonyms
1-METHYL-1-CYCLOHEXENE
1-METHYLCYCLOHEX-1-ENE
1-METHYLCYCLOHEXENE
2,3,4,5-TETRAHYDROTOLUENE
2-METHYLCYCLOHEXENE
1-methyl-cyclohexen
1-Methylcyclohexene-1
alpha-Methylcyclohexene
cyclohexene,1-methyl-
1-Methyl-1-cyclohexene, stabilized, 98+%
1-METHYL-1-CYCLOHEXENE: TECH., 75%
1-METHYL-1-CYCLOHEXENE 98+%
1-Methyl-1-cyclohexene, 98+%, stabilized
1-Methyl-1-cyclohexene, stabilized
EINECS(EC#)
209-718-0
Molecular Formula
C7H12
MDL Number
MFCD00001548
Molecular Weight
96.17
MOL File
591-49-1.mol

Chemical Properties

Appearance
colourless liquid
Melting point 
-119.4°C
Boiling point 
110-111 °C (lit.)
bp 
110-111 °C(lit.)

density 
0.811 g/mL at 20 °C(lit.)

vapor pressure 
27.4 at 20.2 °C, 36.4 at 25.0 °C (transpiration method, Verevkin et al., 2000)
refractive index 
n20/D 1.45(lit.)

Fp 
25 °F

storage temp. 
Flammables area
solubility 
Soluble in benzene and ether (Weast, 1986) and miscible with many hydrocarbons similar in chemical structure, e.g., cyclohexane, cyclohexene, etc.
form 
Liquid
color 
Clear colorless
Stability:
Stable, but may be prone to polymerization. May be stabilized by the addition of around 10 ppm hydroquinone. Highly flammable. Incompatible with strong oxidizing agents.
Water Solubility 
52 mg/kg at 25 °C (shake flask-GC, McAuliffe, 1966)
BRN 
1304483
Henry's Law Constant
8.86 x 10-2 atm?m3/mol at 25 °C (approximate - calculated from water solubility and vapor pressure)
InChIKey
CTMHWPIWNRWQEG-UHFFFAOYSA-N
CAS DataBase Reference
591-49-1(CAS DataBase Reference)
EPA Substance Registry System
Cyclohexene, 1-methyl- (591-49-1)

Safety Data

Hazard Codes 
F,Xn,Xi
Risk Statements 
R11:Highly Flammable.
R36/37/38:Irritating to eyes, respiratory system and skin .
R65:Harmful: May cause lung damage if swallowed.
Safety Statements 
S16:Keep away from sources of ignition-No smoking .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36:Wear suitable protective clothing .
S62:If swallowed, do not induce vomiting: seek medical advice immediately and show this container or label .
RIDADR 
UN 3295 3/PG 2

WGK Germany 
2

Hazard Note 
Irritant
TSCA 
Yes
HazardClass 
3
PackingGroup 
II
HS Code 
29021900

Hazard Information

Chemical Properties
colourless liquid
Physical properties
Clear, colorless, very flammable, watery liquid with a characteristically unpleasant, aromatic hydrocarbon-type odor.
Uses
1-Methyl-1-cyclohexene (2,3,4,5-Tetrahydrotoluene) was used to study the secondary organic aerosol (SOA) yields from the ozonolysis of cycloalkenes.

Synthesis Reference(s)
The Journal of Organic Chemistry, 45, p. 917, 1980 DOI: 10.1021/jo01293a030
General Description
1-Methyl-1-cyclohexene (2,3,4,5-Tetrahydrotoluene) is a sterically hindered, unactivated alkene.

Environmental Fate
Photolytic. Atkinson (1985) reported a rate constant of 9.45 x 10-11 cm3/molecule?sec for the reaction of 1-methylcyclohexene with OH radicals in the atmosphere.
Purification Methods
Free it from hydroperoxides by passing through a column containing basic alumina or refluxing with cupric stearate, filter and fractionally distil it from sodium. [Vogel J Chem Soc 1332 1938, Cope et al. J Am Chem Soc 79 4729 1957, Beilstein 5 III 197, 5 VI 245.]

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