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78-59-1

78-59-1 structure
78-59-1 structure
  • Name: Isophorone
  • Chemical Name: isophorone
  • CAS Number: 78-59-1
  • Molecular Formula: C9H14O
  • Molecular Weight: 138.207
  • Catalog: Organic raw materials Ketone compound
  • Create Date: 2018-02-04 08:00:00
  • Modify Date: 2024-01-02 18:02:07
  • Isophorone, an α,β-unsaturated cyclic ketone, is used as a precursor to polymers[1].

Name isophorone
Synonyms Isooctopherone
Izoforon
3,5,5-trimethylcyclohex-2-en-1-one
3,5,5-trimethyl-cyclohex-2-en-1-one
3,5,5-Trimethyl-2-cyclohexen-1-one
ISOPHORONE
Isoacetophorone
3,3,5-trimethyl-cyclohex-5-en-1-one
Isoforone
3,5,5-trimethyl-2-cyclohexenone
EINECS 201-126-0
Isoforon
MFCD00001584
Description Isophorone, an α,β-unsaturated cyclic ketone, is used as a precursor to polymers[1].
Related Catalog
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.

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
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
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%