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Isophorone

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Name

Isophorone

EINECS 201-126-0
CAS No. 78-59-1 Density 0.905 g/cm3
Solubility Melting Point -8 °C(lit.)
Formula C9H14O Boiling Point 215.2 °C at 760 mmHg
Molecular Weight 138.21 Flash Point 84.4 °C
Transport Information Appearance light yellow liquid
Safety 13-23-36/37/39-46 Risk Codes 21/22-36/37-40
Molecular Structure Molecular Structure of 78-59-1 (Isophorone) Hazard Symbols HarmfulXn
Synonyms

3,5,5-Trimethyl-2-cyclohexen-1-one;3,5,5-Trimethyl-2-cyclohexene-1-one;3,5,5-Trimethyl-2-cyclohexenone;Isoacetophorone;Isoforon;Isophoron;NSC 403657;NSC 4881;a-Isophoron;a-Isophorone;iso-phorone;2-Cyclohexen-1-one,3,5,5-trimethyl-;1,1,3-Trimethyl-3-cyclohexene-5-one;1,5,5-Trimethyl-3-oxocyclohexene;1-Cyclohexen-3-one, 1,5,5-trimethyl-;

 

Isophorone Chemical Properties

Molecular Structure of Isophorone (CAS NO.78-59-1):

IUPAC Name: 3,5,5-Trimethylcyclohex-2-en-1-one
Molecular Weight: 138.20686 [g/mol]
Molecular Formula: C9H14O
XLogP3-AA: 1.6
H-Bond Donor: 0
H-Bond Acceptor: 1 
Index of Refraction: 1.455
Molar Refractivity: 41.43 cm3
Molar Volume: 152.6 cm3
Surface Tension: 26.4 dyne/cm
Density: 0.905 g/cm3
Flash Point: 84.4 °C
Enthalpy of Vaporization: 45.15 kJ/mol
Boiling Point: 215.2 °C at 760 mmHg
Vapour Pressure: 0.15 mmHg at 25 °C
Appearance: light yellow liquid
Melting Point: −8 °C(lit.)
storage temp.: 2-8 °C
Stability: Stable. Substances to be avoided include strong bases, strong acids and strong oxidizing agents.
Classification Code: Human Data; Mutation data; Skin / Eye Irritant; TSCA Flag T [Subject to the Section 4 test rule under TSCA]; Tumor data

Isophorone History

The use of Isophorone as a solvent resulted from the search for ways to dispose of or recycle acetone, which is a waste product of phenol synthesis by the Hock method.

Isophorone Uses

 Isophorone (CAS NO.78-59-1) is used as a solvent in some printing inks, paints, lacquers, adhesives, copolymers, coatings, finishings and pesticides.[2] It is also used as a chemical intermediate and as an ingredient in wood preservatives and floor sealants.

Isophorone Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LD intravenous > 10mg/kg (10mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

CARDIAC: PULSE RATE

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION
National Technical Information Service. Vol. OTS0535380,
guinea pig LC50 inhalation 4600ppm/8H (4600ppm)   "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 290, 1986.
guinea pig LD50 oral 700mg/kg (700mg/kg)   National Technical Information Service. Vol. OTS0535380,
human TCLo inhalation 25ppm (25ppm) SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION

SENSE ORGANS AND SPECIAL SENSES: CONJUNCTIVE IRRITATION: EYE

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Journal of Industrial Hygiene and Toxicology. Vol. 28, Pg. 262, 1946.
mouse LC inhalation > 3500mg/kg/6H (3500mg/kg) LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA National Technical Information Service. Vol. OTS0535380,
mouse LD50 oral 2690mg/kg (2690mg/kg)   Toxicology and Applied Pharmacology. Vol. 17, Pg. 498, 1970.
rabbit LD50 oral 1420mg/kg (1420mg/kg)   National Technical Information Service. Vol. OTS0535380,
rabbit LD50 skin 1500uL/kg (1.5mL/kg)   Union Carbide Data Sheet. Vol. 11/15/1971,
rat LC50 inhalation 7gm/m3 (7000mg/m3) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

SKIN AND APPENDAGES (SKIN): HAIR: OTHER

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
National Technical Information Service. Vol. OTS0572861,
rat LD50 oral 1870mg/kg (1870mg/kg)   Union Carbide Data Sheet. Vol. 11/15/1971,
rat LD50 skin 1390mg/kg (1390mg/kg)   National Technical Information Service. Vol. OTS0526403,

Isophorone Safety Profile

Moderately toxic by ingestion. Mildly toxic by inhalation. Human systemic effects by inhalation: olfactory changes, conjunctiva irritation, and respiratory changes. Human systemic irritant by inhalation. A skin and severe eye irritant. Questionable carcinogen with experimental carcinogenic data. Mutation data reported. Considered to be more toxic than mesityl oxide. However, due to its low volatility, it is not a dangerous industrial hazard. The response of guinea pigs and rats to repeated inhalation of the vapors indicates that it is one of the most toxic of the ketones. It is chiefly a kidney poison. It can cause irritation, lachrymation, possible opacity of the cornea, and necrosis of the cornea (experimental). It is irritating at the level of 25 ppm to humans. In animal experiments death during exposure was usually due to narcosis, but occasionally due to irritation of the lungs. Flammable and explosive when exposed to heat or flame; can react with oxidizing materials. To fight fire, use foam, CO2, dry chemical.
Safety Information of Isophorone (CAS NO.78-59-1):
Hazard Codes: HarmfulXn
Risk Statements: 21/22-36/37-40 
R21/22:Harmful in contact with skin and if swallowed. 
R36/37:Irritating to eyes and respiratory system. 
R40:Limited evidence of a carcinogenic effect.
Safety Statements: 13-23-36/37/39-46 
S13:Keep away from food, drink and animal foodstuffs. 
S23:Do not breathe vapour. 
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection. 
S46:If swallowed, seek medical advice immediately and show this container or label.
WGK Germany: 1
RTECS: GW7700000

Isophorone Standards and Recommendations

OSHA PEL: TWA 4 ppm
ACGIH TLV: CL 5 ppm
DFG MAK: 2 ppm (11 mg/m3)
NIOSH REL: TWA (Ketones) 23 mg/m3

Isophorone Analytical Methods

For occupational chemical analysis use NIOSH: Isophorone, 2508.

Isophorone Specification

 Isophorone (CAS NO.78-59-1), its Synonyms are 3,5,5-Trimethyl-2-cyclohexen-1-one ; 3,5,5-Trimethyl-2-cyclohexenone ; 3,5,5-Trimetil-2-cicloesen-1-one ; 1,1,3-Trimethyl-3-cyclohexene-5-one ; 2-Cyclohexen-1-one, 3,5,5-trimethyl- ; 3,5,5-Trimethyl-2-cyclohexen-1-on ; Isoacetophorone ; Isoforon ; Isoforone .

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