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| CAS No.: | 78-59-1 |
|---|---|
| Name: | Isophoron |
| Molecular Structure: | |
|
|
|
| Formula: | C9H14O |
| Molecular Weight: | 138.21 |
| 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-; |
| EINECS: | 201-126-0 |
| Density: | 0.905 g/cm3 |
| Melting Point: | -8 °C(lit.) |
| Boiling Point: | 215.2 °C at 760 mmHg |
| Flash Point: | 84.4 °C |
| Appearance: | light yellow liquid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 21/22-36/37-40 |
| Safety: | 13-23-36/37/39-46 |
| PSA: | 17.07000 |
| LogP: | 2.32180 |
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- 894852-01-87-BROMO-2,2-DIMETHYL-2H-PYRIDO[3,2-B][1,4]OXAZIN-3(4H)-ONE
- 90221-55-92-bromo-5-methylbenzaldehyde
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| Conditions | Yield |
|---|---|
| With bis(1,5-cyclooctadiene)nickel(0); potassium tert-butylate; 1,3-bis[2,6-diisopropylphenyl]imidazolium chloride In 2,4-dichlorotoluene at 25℃; for 2h; Inert atmosphere; | 99% |
| With pyridine; oxygen; Pd(II)-hydrotalcite In toluene at 80℃; for 3h; | 96% |
| With iodosylbenzene; N,N-ethylenebis(3,5-dichlorosalicylideneiminato)Cr(III)Cl In dichloromethane at 20℃; for 0.666667h; | 95% |
- 10276-21-8
isophorone oxide
- 78-59-1
3,5,5-Trimethylcyclohex-2-en-1-one
| Conditions | Yield |
|---|---|
| With iodine; triphenylphosphine In acetonitrile at 20℃; for 0.25h; | 98% |
| With sodium hydroxide; thiourea dioxide; tetrabutylammomium bromide In tetrahydrofuran at 50℃; for 0.5h; | 95% |
| Stage #1: isophorone oxide With bis(cyclopentadienyl)titanium dichloride; zinc In tetrahydrofuran; acetonitrile for 0.5h; Inert atmosphere; Stage #2: With sodium dihydrogenphosphate; water In tetrahydrofuran; acetonitrile for 0.333333h; Inert atmosphere; | 88% |
- 136116-41-1
Trimethyl-(3,5,5-trimethyl-cyclohex-2-enyloxy)-silane
- 78-59-1
3,5,5-Trimethylcyclohex-2-en-1-one
| Conditions | Yield |
|---|---|
| With chromium(VI) oxide; tert.-butylhydroperoxide; triphenylhydroxysilane In dichloromethane for 17h; Ambient temperature; | 98% |
- 107742-85-8
6-Benzenesulfinyl-3,5,5-trimethyl-cyclohex-2-enone
- 78-59-1
3,5,5-Trimethylcyclohex-2-en-1-one
| Conditions | Yield |
|---|---|
| With ammonium chloride; zinc In tetrahydrofuran at 25℃; for 2h; | 98% |
- 107742-84-7
3,5,5-Trimethyl-6-phenylsulfanyl-cyclohex-2-enone
- 78-59-1
3,5,5-Trimethylcyclohex-2-en-1-one
| Conditions | Yield |
|---|---|
| With ammonium chloride; zinc In tetrahydrofuran at 25℃; for 3h; | 95% |
- 13271-49-3
3-bromo-5,5-dimethlycyclohex-2-en-1-one
- 917-54-4
methyllithium
- 78-59-1
3,5,5-Trimethylcyclohex-2-en-1-one
| Conditions | Yield |
|---|---|
| With copper(I) thiophenolate In tetrahydrofuran; diethyl ether at 0℃; for 2.5h; | 94% |
- 99649-02-2, 99649-03-3
C9H14OS
- 78-59-1
3,5,5-Trimethylcyclohex-2-en-1-one
| Conditions | Yield |
|---|---|
| In chloroform for 25h; Ambient temperature; Irradiation; | 90% |
| With oxygen; methylene blue In chloroform for 24h; Irradiation; Yield given; |
- 175602-66-1
(3,5,5-trimethyl-2-cyclohexenyl) ethyl ether
- 78-59-1
3,5,5-Trimethylcyclohex-2-en-1-one
| Conditions | Yield |
|---|---|
| With pyridinium chlorochromate In dichloromethane for 8h; Heating; | 90% |
- 207395-09-3
(3,5,5-trimethyl-cyclohex-2-enyloxymethyl)-benzene
A
- 78-59-1
3,5,5-Trimethylcyclohex-2-en-1-one
B
- 100-52-7
benzaldehyde
| Conditions | Yield |
|---|---|
| With pyridinium chlorochromate In dichloromethane for 8h; Heating; | A 87% B 60% |
- 81036-85-3
7-Bromo-9,9-dimethyl-1,4-dioxa-spiro[4.5]dec-7-ene
- 74-88-4
methyl iodide
- 78-59-1
3,5,5-Trimethylcyclohex-2-en-1-one
| Conditions | Yield |
|---|---|
| With n-butyllithium In tetrahydrofuran | 86% |
| With n-butyllithium 1.) THF, -78 deg C, 2 h, 2.) a) -78 deg C, 1 h, b) RT, 1 h; Yield given. Multistep reaction; |
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Chemistry
Molecular Structure of Isophorone (CAS NO.78-59-1):
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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
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.
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.
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, |
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: 
Xn
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
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
Analytical Methods
For occupational chemical analysis use NIOSH: Isophorone, 2508.
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 .