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| CAS No.: | 1331-22-2 | |
|---|---|---|
| Name: | METHYLCYCLOHEXANONE | |
| Molecular Structure: | ||
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| Formula: | C7H12 O | |
| Molecular Weight: | 112.19 | |
| Synonyms: | Methylcyclohexan-1-one;Methylcyclohexanone | |
| Density: | 0.912g/cm3 | |
| Boiling Point: | 163.7°Cat760mmHg | |
| Flash Point: | 45.9°C | |
| Hazard Symbols: |
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| Risk Codes: | 10-22 | |
| Safety: | Moderately toxic by ingestion. Mildly toxic by skin contact. A toxic compound that can damage the kidneys and the liver. It is similar to cyclohexanol in its toxic action, although it is somewhat less active. Harmful exposure in industry is rare. Experimental animals can withstand prolonged exposures of 0.02–0.05% by volume in air. Flammable liquid when exposed to heat, sparks, or flame. Can react violently with HNO3 and other oxidizers. To fight fire, use foam, CO2, dry chemical. When heated to decomposition it emits acrid smoke and irritating fumes. See also KETONES. | |
Analytical Methods: | For occupational chemical analysis use NIOSH: Methylcyclohexanone, 2521. |
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| PSA: | 51.21000 | |
| LogP: | 5.29680 | |
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Chemistry
Molecule structure of Methylcyclohexanone (CAS NO.1331-22-2) :
IUPAC Name: 4-methylcyclohexan-1-one
Molecular Weight: 112.16958 g/mol
Molecular Formula: C7H12O
Density: 0.912 g/cm3
Boiling Point: 163.7 °C at 760 mmHg
Flash Point: 45.9 °C
Index of Refraction: 1.441
Molar Refractivity: 32.5 cm3
Molar Volume: 122.9 cm3
Polarizability: 12.88*10-24 cm3
Surface Tension: 28.4 dyne/cm
Enthalpy of Vaporization: 40.02 kJ/mol
log P (octanol-water): 1.540
Water Solubility: 2.15E+04 mg/L
Vapor Pressure: 2.070 mm Hg
Henry's Law Constant: 6.79E-05 atm-m3/mole
Atmospheric OH Rate Constant: 1.71E-11 cm3/molecule-sec
XLogP3: 1.4
H-Bond Acceptor: 1
Tautomer Count: 2
Exact Mass: 112.088815
MonoIsotopic Mass: 112.088815
Topological Polar Surface Area: 17.1
Heavy Atom Count: 8
Complexity: 86.6
Canonical SMILES: CC1CCC(=O)CC1
InChI: InChI=1S/C7H12O/c1-6-2-4-7(8)5-3-6/h6H,2-5H2,1H3
InChIKey: VGVHNLRUAMRIEW-UHFFFAOYSA-N
EINECS: 215-556-1
Product Categories: C7 to C8; Carbonyl Compounds; Ketones
Toxicity Data With Reference
| 1. | orl-rbt LDLo:1000 mg/kg | JIHTAB Journal of Industrial Hygiene and Toxicology. 25 (1943),199. | ||
| 2. | skn-rbt LDLo:4900 mg/kg | JIHTAB Journal of Industrial Hygiene and Toxicology. 25 (1943),199. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Moderately toxic by ingestion. Mildly toxic by skin contact. A toxic compound that can damage the kidneys and the liver. It is similar to cyclohexanol in its toxic action, although it is somewhat less active. Harmful exposure in industry is rare. Experimental animals can withstand prolonged exposures of 0.02–0.05% by volume in air. Flammable liquid when exposed to heat, sparks, or flame. Can react violently with HNO3 and other oxidizers. To fight fire, use foam, CO2, dry chemical. When heated to decomposition it emits acrid smoke and irritating fumes. See also KETONES.
Analytical Methods:For occupational chemical analysis use NIOSH: Methylcyclohexanone, 2521.
Hazard Codes: 
Xn
Risk Statements: 10-22
R10:Flammable.
R22:Harmful if swallowed.
Safety Statements: 16
S16:Keep away from sources of ignition.
RIDADR: UN 2297 3/PG 3
WGK Germany: 1
RTECS: GW1575000
Standards and Recommendations
DOT Classification: 3; Label: Flammable Liquid
Analytical Methods
For occupational chemical analysis use NIOSH: Methylcyclohexanone, 2521.
Specification
Methylcyclohexanone (CAS NO.1331-22-2) is also called Metylocykloheksanon ; Metylocykloheksanon [Polish] ; Cyclohexanone, methyl- . Methylcyclohexanone (CAS NO.1331-22-2) is high toxic. It is flammable by fire, high temperature and strong oxidant. It will emit stimulation moke when buring. So the storage environment should be ventilate, low-temperature and dry. Keep Methylcyclohexanone (CAS NO.1331-22-2) separate from fire, high temperature and strong oxidant.