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Substance Name: Isophorone
RN: 78-59-1
UNII: 2BR99VR6WA
InChIKey: HJOVHMDZYOCNQW-UHFFFAOYSA-N
Molecular Formula
- C9-H14-O
Molecular Weight
- 138.2086
- All
- Classifications
- Links to Resources
- Names & Synonyms
- Registry Numbers
- Structure Descriptors
- Toxicity
- Physical Properties
Classification Codes
Classification Codes
- Human Data
- Mutation Data
- Skin / Eye Irritant
- Tumor Data
Superlist Classification Codes
- Ceiling (5 ppm); Confirmed animal carcinogen with unknown relevance to humans
- Reportable Quantity (RQ) = 5000 lb
- TWA 25 ppm (140 mg/m3)
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Other Resources (Internet Locators)
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Names and Synonyms
Name of Substance
- Isophorone
Synonyms
- 1,1,3-Trimethyl-3-cyclohexene-5-one
- 2-Cyclohexen-1-one, 3,5,5-trimethyl-
- 3,5,5-Trimethyl-2-cyclohexen-1-on
- 3,5,5-Trimethyl-2-cyclohexen-1-on [German, Dutch]
- 3,5,5-Trimethyl-2-cyclohexen-1-one
- 3,5,5-Trimethyl-2-cyclohexenone
- 3,5,5-Trimetil-2-cicloesen-1-one
- 3,5,5-Trimetil-2-cicloesen-1-one [Italian]
- 4-07-00-00165 (Beilstein Handbook Reference)
- AI3-00046
- BRN 1280721
- Caswell No. 506
- CCRIS 1353
- EC 201-126-0
- EINECS 201-126-0
- EPA Pesticide Chemical Code 047401
- FEMA No. 3553
- HSDB 619
- Isoacetophorone
- Isoforon
- Isoforone
- Isoforone [Italian]
- Isooctopherone
- Isophorone
- Izoforon
- Izoforon [Polish]
- NCI-C55618
- NSC 403657
- UNII-2BR99VR6WA
Systematic Names
- 2-Cyclohexen-1-one, 3,5,5-trimethyl-
- 3,5,5-Trimethyl-2-cyclohexen-1-one
- 3,5,5-Trimethylcyclohex-2-enone
- Isophorone
Superlist Names
- 2-Cyclohexen-1-one, 3,5,5-trimethyl-
- Isophorone
Registry Numbers
CAS Registry Number
- 78-59-1
FDA UNII
- 2BR99VR6WA
System Generated Number
- 0000078591
Structure Descriptors
InChI
InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3InChIKey
HJOVHMDZYOCNQW-UHFFFAOYSA-NSmiles
CC1=CC(=O)Toxicity
| 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) | LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION SENSE ORGANS AND SPECIAL SENSES: CONJUNCTIVE IRRITATION: EYE | 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) | LUNGS, THORAX, OR RESPIRATION: DYSPNEA SKIN AND APPENDAGES (SKIN): HAIR: OTHER BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | 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, |
Physical Properties
| Physical Property | Value | Units | Temp (deg C) | Source |
|---|---|---|---|---|
| Melting Point | -8.10E+00 | deg C | EXP | |
| Boiling Point | 215.2 | deg C | EXP | |
| log P (octanol-water) | 1.7 | (none) | EXP | |
| Water Solubility | 1.20E+04 | mg/L | 25 | EXP |
| Vapor Pressure | 0.438 | mm Hg | 25 | EXP |
| Henry's Law Constant | 6.64E-06 | atm-m3/mole | 25 | EST |
| Atmospheric OH Rate Constant | 8.07E-11 | cm3/molecule-sec | 25 | EST |
Physical property data is provided to ChemIDplus by SRC, Inc.