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Substance Name: Diacetone alcohol
RN: 123-42-2
UNII: Q7WP157PTD
InChIKey: SWXVUIWOUIDPGS-UHFFFAOYSA-N

Note

  • Skin irritant & catalyst for the resin used in fiberglass manufacture.

Molecular Formula

  • C6-H12-O2

Molecular Weight

  • 116.159
 

Classification Codes

Classification Codes

  • Human Data
  • Skin / Eye Irritant

Superlist Classification Codes

  • TWA (50 ppm)
  • TWA 50 ppm (240 mg/m3)

Names and Synonyms

Results Name

  • Diacetone alcohol

Name of Substance

  • 2-Hydroxy-2-methyl-4-pentanone
  • 2-Pentanone, 4-hydroxy-4-methyl-
  • 4-Hydroxy-4-methyl-2-pentanone
  • Diacetone alcohol

Synonyms

  • 2-Methyl-2-pentanol-4-one
  • 2-Pentanone, 4-hydroxy-4-methyl-
  • 4-01-00-04023 (Beilstein Handbook Reference)
  • 4-Hydroxy-2-keto-4-methylpentane
  • 4-Hydroxy-4-methyl pentan-2-one
  • 4-Hydroxy-4-methyl-2-pentanone
  • 4-Hydroxy-4-methyl-pentan-2-on
  • 4-Hydroxy-4-methyl-pentan-2-on [German, Dutch]
  • 4-Hydroxy-4-methylpentanone-2
  • 4-Idrossi-4-metil-pentan-2-one
  • 4-Idrossi-4-metil-pentan-2-one [Italian]
  • Acetonyldimethylcarbinol
  • AI3-00045
  • BRN 1740440
  • Caswell No. 280
  • CCRIS 6177
  • Diacetonalcohol
  • Diacetonalcohol [Dutch]
  • Diacetonalcool
  • Diacetonalcool [Italian]
  • Diacetonalkohol
  • Diacetonalkohol [German]
  • Diacetone
  • Diacetone alcohol
  • Diacetone-alcool
  • Diacetone-alcool [French]
  • Diacetonyl alcohol
  • Diketone alcohol
  • Dimethyl acetonyl carbinol
  • EC 204-626-7
  • EINECS 204-626-7
  • EPA Pesticide Chemical Code 033901
  • HSDB 1152
  • NSC 9005
  • Pyranton
  • Pyranton A
  • Tyranton
  • UNII-Q7WP157PTD

Systematic Names

  • 2-Pentanone, 4-hydroxy-4-methyl-
  • 4-Hydroxy-4-methylpentan-2-one

Superlist Names

  • 2-Pentanone, 4-hydroxy-4-methyl-
  • 4-Hydroxy-4-methyl-2-pentanone
  • Diacetone alcohol
  • Diacetone alcohol [UN1148] [Flammable liquid]
  • UN1148

Registry Numbers

CAS Registry Number

  • 123-42-2

FDA UNII

  • Q7WP157PTD

System Generated Number

  • 0000123422

Structure Descriptors

InChI

1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3

InChIKey

SWXVUIWOUIDPGS-UHFFFAOYSA-N

Smiles

C(CC(C)=O)(C)(C)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
human TCLo inhalation 100ppm (100ppm) SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE

BEHAVIORAL: HEADACHE

GASTROINTESTINAL: NAUSEA OR VOMITING
Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 21, 1974.
human TCLo inhalation 400ppm (400ppm) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 21, 1974.
mouse LD50 intraperitoneal 933mg/kg (933mg/kg)   Shell Chemical Company. Unpublished Report. Vol. -, Pg. 3, 1961.
mouse LD50 oral 3950mg/kg (3950mg/kg)   Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 45, Pg. 669, 1956.
rabbit LD50 skin 13500mg/kg (13500mg/kg)   Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 21, 1974.
rabbit LDLo intramuscular 2792mg/kg (2792mg/kg) BEHAVIORAL: COMA

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
Journal of Pharmacology and Experimental Therapeutics. Vol. 33, Pg. 175, 1928.
rabbit LDLo intravenous 2792mg/kg (2792mg/kg) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION Journal of Pharmacology and Experimental Therapeutics. Vol. 33, Pg. 175, 1928.
rabbit LDLo oral 4653mg/kg (4653mg/kg) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION Journal of Pharmacology and Experimental Therapeutics. Vol. 33, Pg. 175, 1928.
rat LCLo inhalation 1000ppm/4H (1000ppm)   National Technical Information Service. Vol. OTS0557741,
rat LD50 oral 2520mg/kg (2520mg/kg) LIVER: OTHER CHANGES

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: TREMOR
National Technical Information Service. Vol. OTS0557732,
rat LDLo intravenous 3024mg/kg (3024mg/kg) BEHAVIORAL: COMA

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Journal of Pharmacology and Experimental Therapeutics. Vol. 33, Pg. 175, 1928.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -4.40E+01 deg C   EXP
Boiling Point 167.9 deg C   EXP
log P (octanol-water) -0.340 (none)   EST
Water Solubility 1.00E+06 mg/L 25 EXP
Vapor Pressure 1.71 mm Hg 25 EXP
Henry's Law Constant 2.61E-07 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 4.00E-12 cm3/molecule-sec 23 EXP

Physical property data is provided to ChemIDplus by SRC, Inc.