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Substance Name: Acetyl acetone
RN: 123-54-6
UNII: 46R950BP4J
InChIKey: YRKCREAYFQTBPV-UHFFFAOYSA-N

Classification Codes

  • Agricultural Chemical
  • Fungicide, Bactericide, Wood Preservative
  • Mutation Data
  • Reproductive Effect
  • Skin / Eye Irritant
  • TSCA Flag SP (Substance is Identified in a Proposed Significant New Use Rule)

Molecular Formula

  • C5-H8-O2

Molecular Weight

  • 100.116
 
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Names and Synonyms

Name of Substance

  • Acetyl acetone
  • Acetylacetone

Synonyms

  • 2,4-Dioxopentane
  • 2,4-Pentadione
  • 2-Propanone, acetyl-
  • 4-01-00-03662 (Beilstein Handbook Reference)
  • ACAC
  • Acetoacetone
  • Acetone, acetyl-
  • Acetyl 2-propanone
  • Acetyl acetone
  • Acetylacetone
  • AI3-02266
  • BRN 0741937
  • CCRIS 3466
  • Diacetylmethane
  • EC 204-634-0
  • EINECS 204-634-0
  • HSDB 2064
  • NSC 5575
  • Pentan-2,4-dione
  • Pentanedione
  • Pentanedione-2,4
  • UNII-46R950BP4J

Systematic Names

  • 2,4-Pentanedione
  • Acetylacetone
  • Pentane-2,4-dione

Superlist Names

  • 2,4-Pentanedione
  • Pentane-2,4-dione
  • Pentane-2,4-dione [UN2310] [Flammable liquid]
  • UN2310

Registry Numbers

CAS Registry Number

  • 123-54-6

FDA UNII

  • 46R950BP4J

Other Registry Number

  • 81235-32-7

System Generated Number

  • 0000123546

Structure Descriptors

InChI

1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3

InChIKey

YRKCREAYFQTBPV-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LDLo skin 20mL/kg (20mL/kg)   National Technical Information Service. Vol. OTS0533573,
mouse LD50 intraperitoneal 750mg/kg (750mg/kg)   National Technical Information Service. Vol. AD691-490,
mouse LD50 oral 951mg/kg (951mg/kg)   "Patty's Industrial Hygiene and Toxicology," 3rd rev. ed., Clayton, G.D., and F.E. Clayton, eds., New York, John Wiley & Sons, Inc., 1978-82. Vol. 3 originally pub. in 1979; pub. as 2n rev. ed. in 1985.Vol. 2C, Pg. 4773, 1982.
rabbit LD50 skin 810uL/kg (0.81mL/kg)   Drug and Chemical Toxicology. Vol. 9, Pg. 133, 1986.
rat LCLo inhalation 1000ppm/4H (1000ppm)   Journal of Industrial Hygiene and Toxicology. Vol. 31, Pg. 343, 1949.
rat LD50 oral 55mg/kg (55mg/kg) BEHAVIORAL: REGIDITY

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 52(10), Pg. 88, 1987.
rat LDLo intraperitoneal 400mg/kg (400mg/kg)   Biochemical Pharmacology. Vol. 13, Pg. 285, 1964.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -2.30E+01 deg C   EXP
Boiling Point 138 deg C   EXP
pKa Dissociation Constant 8.93 (none) 25 EXP
log P (octanol-water) 0.4 (none)   EXP
Water Solubility 1.66E+05 mg/L 20 EXP
Vapor Pressure 2.96 mm Hg 20 EXP
Henry's Law Constant 2.35E-06 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.15E-12 cm3/molecule-sec 25 EXP

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