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Home> Encyclopedia > Hot Product Listed 4   > 4-METHYL-1-CYCLOHEXENE
591-47-9 structure

4-METHYL-1-CYCLOHEXENE

Iupac Name:4-methylcyclohexene
CAS No.:591-47-9
EINECS(EC#): 209-715-4
Molecular Weight:96.17
Molecular Formula:C7H12 (isomer)
Names and Identifiers
Synonyms

1,2,3,6-TETRAHYDROTOLUENE 4-Methylcyclohex-1-ene 4-methyl-cyclohexen 4-METHYLCYCLOHEXENE 4-Methylcyclohexene-1 cyclohexene,4-methyl- METHYL CYCLOHEXENE

Inchi
InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h2-3,7H,4-6H2,1H3
InChkey
FSWCCQWDVGZMRD-UHFFFAOYSA-N
Canonical Smiles
CC1CCC=CC1
Properties
Density
0.799 g/mL at 25 °C(lit.)
Melting Point
-121 °C
Boiling Point
101-102 °C(lit.)
Refractive Index
n20/D 1.442
Flash Point
30 °F
Safety and Handling
Hazard Codes
F,Xn
Risk Statements
11-36/37/38-65
Safety Statements
9-16-26-29-36-62
HazardClass
3.1
Safety
Probably an irritant and narcotic in high concentration. Very dangerous fire hazard when exposed to heat or flame; can react vigorously with oxidizing materials. To fight fire, use foam, CO2, dry chemical. When heated to decomposition it emits acrid smoke and irritating fumes.
PackingGroup
II
Transport
UN 3295 3/PG 2
Specification

CLEAR COLOURLESS LIQUID
Safety Statements:9-16-26-29-36-62
9:Keep container in a well-ventilated place
16:Keep away from sources of ignition - No smoking
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
29:Do not empty into drains
36:Wear suitable protective clothing
62:If swallowed, do not induce vomiting: seek medical advice immediately and show this container or label
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 2

Aspiration hazard, Category 1

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity – single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H225 Highly flammable liquid and vapour

H304 May be fatal if swallowed and enters airways

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P233 Keep container tightly closed.

P240 Ground and bond container and receiving equipment.

P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment.

P242 Use non-sparking tools.

P243 Take action to prevent static discharges.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P264 Wash ... thoroughly after handling.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P370+P378 In case of fire: Use ... to extinguish.

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/…

P331 Do NOT induce vomiting.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/…if you feel unwell.

Storage

P403+P235 Store in a well-ventilated place. Keep cool.

P405 Store locked up.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Precursor and Product
Computational chemical data
  • Molecular Weight:96.17g/mol
  • Molecular Formula:C7H12
  • Compound Is Canonicalized:True
  • Exact Mass:96.094
  • Monoisotopic Mass:96.094
  • Complexity:72.1
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:0
  • Topological Polar Surface Area:0A^2
  • Heavy Atom Count:7
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBgAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGAAAAAAADQCAAAACAAAAAACA ACBCAAAAAAAgAAAICAAAAAgAAAIAAQAAAAAAgAAIAAMAAAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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