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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
 

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)

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,5-6H2,1-3H3

InChIKey

HJOVHMDZYOCNQW-UHFFFAOYSA-N

Smiles

CC1=CC(=O)CC(C)(C)C1

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.