Isophorone

[Description]:

Isophorone, an α,β-unsaturated cyclic ketone, is used as a precursor to polymers[1].

[Related Catalog]:

Research Areas >> Others

Signaling Pathways >> Others >> Others

[In Vitro]

The selective oxidation of isophorone to 4-hydroxisophorone, which is an important flavour and fragrance compound as well as a synthetic intermediate for pigments and drug molecules, is a suitable target for biocatalytic oxidation[1].

[References]

[1]. Dezvarei S, et al. Stereoselective hydroxylation of isophorone by variants of the cytochromes P450 CYP102A1 and CYP101A1. Enzyme Microb Technol. 2018 Apr;111:29-37.

[ Density]:
0.9±0.1 g/cm3

[ Boiling Point ]:
215.2±0.0 °C at 760 mmHg

[ Melting Point ]:
−8 °C(lit.)

[ Molecular Formula ]:
C₉H₁₄O

[ Molecular Weight ]:
138.207

[ Flash Point ]:
84.4±0.0 °C

[ Exact Mass ]:
138.104462

[ PSA ]:
17.07000

[ LogP ]:
2.07

[ Vapour density ]:
4.77 (vs air)

[ Vapour Pressure ]:
0.2±0.4 mmHg at 25°C

[ Index of Refraction ]:
1.455

[ Stability ]:
Stable. Substances to be avoided include strong bases, strong acids and strong oxidizing agents.

Click to get detail MSDS

CHEMICAL IDENTIFICATION

RTECS NUMBER :: GW7700000

CHEMICAL NAME :: 2-Cyclohexen-1-one, 3,5,5-trimethyl-

CAS REGISTRY NUMBER :: 78-59-1

BEILSTEIN REFERENCE NO. :: 1280721

LAST UPDATED :: 199807

DATA ITEMS CITED :: 65

MOLECULAR FORMULA :: C9-H14-O

MOLECULAR WEIGHT :: 138.23

WISWESSER LINE NOTATION :: L6V BUTJ C1 D1 D1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: Standard Draize test

ROUTE OF EXPOSURE :: Administration into the eye

SPECIES OBSERVED :: Human

TYPE OF TEST :: Standard Draize test

ROUTE OF EXPOSURE :: Administration onto the skin

SPECIES OBSERVED :: Rodent - rabbit

TYPE OF TEST :: Standard Draize test

ROUTE OF EXPOSURE :: Administration into the eye

SPECIES OBSERVED :: Rodent - rabbit

TYPE OF TEST :: Standard Draize test

ROUTE OF EXPOSURE :: Administration into the eye

SPECIES OBSERVED :: Rodent - rabbit

TYPE OF TEST :: Standard Draize test

ROUTE OF EXPOSURE :: Administration into the eye

SPECIES OBSERVED :: Rodent - guinea pig

TYPE OF TEST :: TCLo - Lowest published toxic concentration

ROUTE OF EXPOSURE :: Inhalation

SPECIES OBSERVED :: Human

DOSE/DURATION :: 25 ppm

TOXIC EFFECTS :: Sense Organs and Special Senses (Olfaction) - effect, not otherwise specified Sense Organs and Special Senses (Eye) - conjunctive irritation Lungs, Thorax, or Respiration - other changes

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 1870 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :: LCLo - Lowest published lethal concentration

ROUTE OF EXPOSURE :: Inhalation

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 1840 ppm/4H

TOXIC EFFECTS :: Sense Organs and Special Senses (Eye) - lacrimation Lungs, Thorax, or Respiration - dyspnea Gastrointestinal - hypermotility, diarrhea

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 2690 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :: LC - Lethal concentration

ROUTE OF EXPOSURE :: Inhalation

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: >3500 mg/kg/6H

TOXIC EFFECTS :: Lungs, Thorax, or Respiration - acute pulmonary edema

TYPE OF TEST :: LD - Lethal dose

ROUTE OF EXPOSURE :: Intravenous

SPECIES OBSERVED :: Mammal - dog

DOSE/DURATION :: >10 mg/kg

TOXIC EFFECTS :: Behavioral - convulsions or effect on seizure threshold Cardiac - pulse rate Lungs, Thorax, or Respiration - respiratory stimulation

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rabbit

DOSE/DURATION :: 1420 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Administration onto the skin

SPECIES OBSERVED :: Rodent - rabbit

DOSE/DURATION :: 1500 uL/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - guinea pig

DOSE/DURATION :: 700 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :: LC50 - Lethal concentration, 50 percent kill

ROUTE OF EXPOSURE :: Inhalation

SPECIES OBSERVED :: Rodent - guinea pig

DOSE/DURATION :: 4600 ppm/8H

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 24 gm/kg/16D-I

TOXIC EFFECTS :: Related to Chronic Data - death

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 65 gm/kg/13W-I

TOXIC EFFECTS :: Related to Chronic Data - death

TYPE OF TEST :: TCLo - Lowest published toxic concentration

ROUTE OF EXPOSURE :: Inhalation

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 500 ppm/8H/6W-I

TOXIC EFFECTS :: Lungs, Thorax, or Respiration - other changes Kidney, Ureter, Bladder - changes in both tubules and glomeruli Related to Chronic Data - death

TYPE OF TEST :: TCLo - Lowest published toxic concentration

ROUTE OF EXPOSURE :: Inhalation

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 500 ppm/8H/6W-I

TOXIC EFFECTS :: Sense Organs and Special Senses (Eye) - effect, not otherwise specified Liver - other changes Kidney, Ureter, Bladder - other changes in urine composition

TYPE OF TEST :: TCLo - Lowest published toxic concentration

ROUTE OF EXPOSURE :: Inhalation

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 208 mg/m3/6H/4W-I

TOXIC EFFECTS :: Liver - changes in liver weight Nutritional and Gross Metabolic - weight loss or decreased weight gain

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 24 gm/kg/16D-I

TOXIC EFFECTS :: Related to Chronic Data - death

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 65 gm/kg/13W-I

TOXIC EFFECTS :: Related to Chronic Data - death

TYPE OF TEST :: TCLo - Lowest published toxic concentration

ROUTE OF EXPOSURE :: Inhalation

SPECIES OBSERVED :: Rodent - guinea pig

DOSE/DURATION :: 500 ppm/8H/6W-I

TOXIC EFFECTS :: Lungs, Thorax, or Respiration - other changes Kidney, Ureter, Bladder - changes in both tubules and glomeruli Related to Chronic Data - death

TYPE OF TEST :: TCLo - Lowest published toxic concentration

ROUTE OF EXPOSURE :: Inhalation

SPECIES OBSERVED :: Rodent - guinea pig

DOSE/DURATION :: 500 ppm/8H/6W-I

TOXIC EFFECTS :: Liver - other changes Kidney, Ureter, Bladder - changes in tubules (including acute renal failure, acute tubular necrosis) Blood - changes in other cell count (unspecified)

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 180 gm/kg/2Y-I

TOXIC EFFECTS :: Tumorigenic - equivocal tumorigenic agent by RTECS criteria Kidney, Ureter, Bladder - tumors

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 258 gm/kg/2Y-I

TOXIC EFFECTS :: Tumorigenic - Carcinogenic by RTECS criteria Kidney, Ureter, Bladder - Kidney tumors

MUTATION DATA

TYPE OF TEST :: Sister chromatid exchange

TEST SYSTEM :: Rodent - hamster Ovary

REFERENCE :: NTPTR* National Toxicology Program Technical Report Series. (Research Triangle Park, NC 27709) No.206- Volume(issue)/page/year: NTP-TR-291,1986 *** REVIEWS *** ACGIH TLV-Animal carcinogen DTLVS* The Threshold Limit Values (TLVs) and Biological Exposure Indices (BEIs) booklet issues by American Conference of Governmental Industrial Hygienists (ACGIH), Cincinnati, OH, 1996 Volume(issue)/page/year: TLV/BEI,1997 ACGIH TLV-CL 28 mg/m3 (5 ppm) DTLVS* The Threshold Limit Values (TLVs) and Biological Exposure Indices (BEIs) booklet issues by American Conference of Governmental Industrial Hygienists (ACGIH), Cincinnati, OH, 1996 Volume(issue)/page/year: TLV/BEI,1997 *** U.S. STANDARDS AND REGULATIONS *** MSHA STANDARD-air:TWA 25 ppm (140 mg/m3) DTLVS* The Threshold Limit Values (TLVs) and Biological Exposure Indices (BEIs) booklet issues by American Conference of Governmental Industrial Hygienists (ACGIH), Cincinnati, OH, 1996 Volume(issue)/page/year: 3,140,1971 OSHA PEL (Gen Indu):8H TWA 25 ppm (140 mg/m3) CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 29,1910.1000,1994 OSHA PEL (Construc):8H TWA 25 ppm (140 mg/m3) CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 29,1926.55,1994 OSHA PEL (Shipyard):8H TWA 25 ppm (140 mg/m3) CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 29,1915.1000,1993 OSHA PEL (Fed Cont):8H TWA 25 ppm (140 mg/m3) CFRGBR Code of Federal Regulations. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) Volume(issue)/page/year: 41,50-204.50,1994 *** OCCUPATIONAL EXPOSURE LIMITS *** OEL-AUSTRALIA:TWA 5 ppm (25 mg/m3) JAN 1993 OEL-BELGIUM:STEL 5 ppm (28 mg/m3) JAN 1993 OEL-DENMARK:STEL 5 ppm (25 mg/m3) JAN 1993 OEL-FINLAND:TWA 5 ppm (28 mg/m3);STEL 10 ppm (56 mg/m3) JAN 1993 OEL-FRANCE:STEL 5 ppm (25 mg/m3) JAN 1993 OEL-GERMANY:TWA 5 ppm (28 mg/m3) JAN 1993 OEL-THE NETHERLANDS:TWA 5 ppm (25 mg/m3) JAN 1993 OEL-THE PHILIPPINES:TWA 25 ppm (140 mg/m3) JAN 1993 OEL-POLAND:TWA 5 mg/m3 JAN 1993 OEL-RUSSIA:STEL 1 mg/m3 JAN 1993 OEL-SWEDEN:STEL 5 ppm (30 mg/m3) JAN 1993 OEL-SWITZERLAND:TWA 5 ppm (28 mg/m3) JAN 1993 OEL-TURKEY:TWA 25 ppm (149 mg/m3) JAN 1993 OEL-UNITED KINGDOM:TWA 5 ppm (25 mg/m3);STEL 5 ppm (25 mg/m3) JAN 1993 OEL IN BULGARIA, COLOMBIA, JORDAN, KOREA check ACGIH TLV OEL IN NEW ZEALAND, SINGAPORE, VIETNAM check ACGIH TLV *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH RECOMMENDED EXPOSURE LEVEL (REL) : NIOSH REL TO ISOPHORONE-air:10H TWA 4 ppm REFERENCE : NIOSH* National Institute for Occupational Safety and Health, U.S. Dept. of Health, Education, and Welfare, Reports and Memoranda. Volume(issue)/page/year: DHHS #92-100,1992 NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 40910 No. of Facilities: 2934 (estimated) No. of Industries: 44 No. of Occupations: 40 No. of Employees: 26825 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 40910 No. of Facilities: 3593 (estimated) No. of Industries: 43 No. of Occupations: 47 No. of Employees: 47097 (estimated) No. of Female Employees: 10353 (estimated)

[ Symbol ]:

GHS07, GHS08

[ Signal Word ]:
Warning

[ Hazard Statements ]:
H302 + H312-H319-H335-H351

[ Precautionary Statements ]:
P280-P301 + P312 + P330-P302 + P352 + P312-P305 + P351 + P338

[ Personal Protective Equipment ]:
Eyeshields;Faceshields;full-face respirator (US);Gloves;multi-purpose combination respirator cartridge (US);type ABEK (EN14387) respirator filter

[ Hazard Codes ]:
Xn:Harmful

[ Risk Phrases ]:
R21/22;R36/37;R40

[ Safety Phrases ]:
S13-S23-S36/37/39-S46

[ RIDADR ]:
2810.0

[ WGK Germany ]:
1

[ RTECS ]:
GW7700000

[ Hazard Class ]:
6.1

[ HS Code ]:
2914190090

Click to get detail synthetic route

Precursor

DownStream

[ HS Code ]: 2914299000

[ Summary ]:
2914299000. other cyclanic, cyclenic or cyclotherpenic ketones without other oxygen function. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:5.5%. General tariff:30.0%

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The synthesis and spectral properties of a stimuli-responsive D-π-A charge transfer dye.

Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 78(1) , 234-7, (2011)

A new donor-π-acceptor (D-π-A) type isophorone dye was synthesized by the condensation reaction between 2-(3,5,5-trimethylcyclohex-2-enylidene)-malononitrile and indole-3-carboxaldehyde. The chemical ...

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