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Substance Name: Ethyl acetoacetate
RN: 141-97-9
UNII: IZP61H3TB1
InChIKey: XYIBRDXRRQCHLP-UHFFFAOYSA-N

Classification Codes

  • Drug / Therapeutic Agent
  • Mutation Data
  • Skin / Eye Irritant

Molecular Formula

  • C6-H10-O3

Molecular Weight

  • 130.142
 
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Names and Synonyms

Name of Substance

  • Ethyl acetoacetate

Synonyms

  • 1-Ethoxybutane-1,3-dione
  • 3-Oxobutanoic acid ethyl ester
  • Acetoacetic acid, ethyl ester
  • Acetoctan ethylnaty
  • Acetoctan ethylnaty [Czech]
  • Active acetyl acetate
  • Active acetylacetate
  • AI3-00066
  • Butanoic acid, 3-oxo-, ethyl ester
  • CCRIS 1343
  • Diacetic ether
  • EAA
  • EC 205-516-1
  • EINECS 205-516-1
  • Ethyl 3-oxobutanoate
  • Ethyl 3-oxobutyrate
  • Ethyl acetoacetate
  • Ethyl acetyl acetate
  • Ethyl acetylacetate
  • Ethyl acetylacetonate
  • Ethyl beta-ketobutyrate
  • Ethylacetacetat
  • Ethylacetacetat [Czech]
  • Ethylester kyseliny acetoctove
  • Ethylester kyseliny acetoctove [Czech]
  • FEMA No. 2415
  • HSDB 402
  • NSC 8657
  • UNII-IZP61H3TB1

Systematic Names

  • Acetoacetic acid, ethyl ester
  • Butanoic acid, 3-oxo-, ethyl ester
  • Ethyl acetoacetate

Superlist Names

  • Acetoacetic acid, ethyl ester
  • Butanoic acid, 3-oxo-, ethyl ester
  • Ethyl acetoacetate

Registry Numbers

CAS Registry Number

  • 141-97-9

FDA UNII

  • IZP61H3TB1

System Generated Number

  • 0000141979

Structure Descriptors

InChI

1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3

InChIKey

XYIBRDXRRQCHLP-UHFFFAOYSA-N

Smiles

C(C(=O)OCC)C(=O)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 5105mg/kg (5105mg/kg)   Journal of Pharmaceutical Sciences. Vol. 60, Pg. 1810, 1971.
rabbit LD skin > 20mL/kg (20mL/kg)   Union Carbide Data Sheet. Vol. 3/12/1969,
rat LD50 oral 3980mg/kg (3980mg/kg)   Journal of Industrial Hygiene and Toxicology. Vol. 31, Pg. 60, 1949.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -4.50E+01 deg C   EXP
Boiling Point 180.8 deg C   EXP
log P (octanol-water) 0.25 (none)   EXP
Water Solubility 1.10E+05 mg/L 17 EXP
Vapor Pressure 0.78 mm Hg 25 EXP
Henry's Law Constant 1.20E-06 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.98E-12 cm3/molecule-sec 25 EST

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