Isophorone

  • 3,5,5-Trimethyl-2-cyclohexane-1-one
  • 1,1,3-Trimethyl-3-cyclohexene-5-one
  • Isoacetophorone
  • 3,5,5-Trimethylcyclohex-2-enone
  • 3,3,5-Trimethyl-5-cyclohexen-1-one
  • 3,5,5-Trimetil-2-cicloesen-1-one
Formula
COCH=C(CH3)CH2C(CH3)2CH2
Structure
Description
Clear, colorless to light yellow liquid with a peppermint- or camphor-like odor.
Uses
Solvent for natural and synthetic resins, polymers, lacquers, plastics, waxes, fats and oils, gums, herbicides and pesticides. Indirect food additive for use only as a component of adhesives. Wood preservative.

Registry Numbers and Inventories.
CAS
78-59-1
EC (EINECS/ELINCS)
201-126-0
EC Index Number
606-012-00-8
EC Class
Carcinogenic Category 3; Harmful; Irritant
R 21/22 36/37 40
S 13 23 36/37/39 46
RTECS
GW7700000
RTECS class
Tumorigen; Mutagen; Reproductive Effector; Human Data; Primary Irritant
Merck
13,5215
Beilstein/Gmelin
1280721
Beilstein Reference
4-07-00-00165
EPA OPP
47401
Swiss Giftliste 1
G-1709
Canada DSL/NDSL
DSL
US TSCA
Listed
Austrailia AICS
Listed
New Zealand
Listed
Japan ENCS (MITI)
Listed
Korea ECL
Listed

Properties.
Formula
C9H14O
Formula mass
138.21
Melting point, °C
-8
Boiling point, °C
215
Vapor pressure, mmHg
0.15 (25 C)
Vapor density (air=1)
4.77
Saturation Concentration
395 ppm (0.04%) at 20 C; 579 ppm (0.06%) at 25 C (calculated)
Evaporization number
0.023 (butyl acetate = 1); 330 (diethyl ether = 1)
Odor Threshold Odor threshold 0.19 ppm
Critical temperature
421
Critical pressure
31.3
Density
0.922 g/cm3
Solubility in water
12 g/L (20 C)
Viscosity
2.6 cP (20 C)
Surface tension
30-32 g/s2 (20 C)
Refractive index
1.4785 (20 C)
Dipole moment
3.96 D
Partition coefficient, pKow
1.67
Heat of vaporization
45.2 kJ/mol
Heat of combustion
-5408 kJ/mol

Hazards and Protection.
Storage
Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
B3 D2B
Handling
Wash thoroughly after handling. Use only in a well ventilated area. Avoid contact with skin and eyes. Empty containers retain product residue, (liquid and/or vapor), and can be dangerous. Keep container tightly closed. Avoid contact with heat, sparks and flame. Avoid ingestion and inhalation. Do not pressurize, cut, weld, braze, solder, drill, grind, or expose empty containers to heat, sparks or open flames.
Protection
Eye/Face: Splash-proof chemical safety goggles or face shield (eight-inch minimum), as required. Eye protection in combination with respiratory protection may be needed. Skin: Chemical protective gloves, aprons and other clothing as necessary to protect against repeated or prolonged exposure.
Respirators
EMERGENCY OR PLANNED ENTRY INTO UNKNOWN CONCENTRATIONS OR IDLH CONDITIONS: Positive pressure, full-facepiece SCBA; or positive pressure, full-facepiece SAR with an auxiliary positive pressure SCBA. ESCAPE: Gas mask with organic vapour canister; or escape-type SCBA.
Small spills/leaks
Absorb spill with inert material, (e.g., dry sand or earth), then place into a chemical waste container. Avoid runoff into storm sewers and ditches which lead to waterways. Scoop up with a nonsparking tool, then place into a suitable container for disposal. Remove all sources of ignition. Provide ventilation. Clean up residual material by washing area with a 2-5% solution of soda ash.
Disposal code
1
Stability
Stable under normal temperatures and pressures.
Incompatibilities
Strong oxidizing agents, strong alkalis, amines.
Decomposition
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.

Fire.
Flash Point,°C
84
Autoignition, °C
460
Upper exp. limit, %
3.8
Lower exp. limit, %
0.8
Fire fighting
Wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. Use water spray to keep fire-exposed containers cool. To extinguish fire, use water, dry chemical, chemical foam, or alcohol-resistant foam. Use water spray to cool fire-exposed containers.
Fire potential
Combustible liquid and vapor.
Hazards
Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along ground and collect in low or confined areas (sewers, basements, tanks). Vapor explosion hazard indoors, outdoors or in sewers.
Combustion products
Fire may produce irritating, corrosive and/or toxic gases.
Health
2
 
Flammability
2
 
 
Reactivity
0
 

Health.
Exposure limit(s)
TLV: 5 ppm; 28 mg/m3 (ceiling values) (ACGIH 1993-1994). OSHA PEL: TWA 25 ppm (140 mg/m3) NIOSH REL: TWA 4 ppm (23 mg/m3) NIOSH IDLH: 200 ppm
Poison_Class
4
Exposure effects
Possible cancer hazard based on tests with laboratory animals. Prolonged or repeated skin contact may cause dermatitis. Prolonged or repeated exposure may cause adverse reproductive effects.
   Ingestion
Causes gastrointestinal irritation with nausea, vomiting and diarrhea.
   Inhalation
Dust is irritating to the respiratory tract. central nervous system (CNS) depression (nausea, headache, dizziness, faintness, a feeling of drunkenness and/or suffocation) may be observed.
   Skin
Exposure may cause irritation and possible burns. May be harmful if absorbed through the skin.
   Eyes
Contact with eyes may cause severe irritation, and possible eye burns.

First aid
 
   Ingestion
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
   Inhalation
Get medical aid immediately. Remove from exposure to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. DO NOT use mouth-to-mouth respiration.
   Skin
Flush skin with plenty of soap and water for at least 15 minutes while removing contaminated clothing and shoes. Get medical aid if irritation develops or persists. Wash clothing before reuse.
   Eyes
Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.

Transport.
USCG CHRIS Code
IPH
 
HS Code
2914 29 00
 
Std. Transport #
4915747
 
IMO Chemical Code
18
IMO Pollution Category
D