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Substance Name: Acetoacetic acid
RN: 541-50-4
UNII: 4ZI204Y1MC
InChIKey: WDJHALXBUFZDSR-UHFFFAOYSA-N

Molecular Formula

  • C4-H6-O3

Molecular Weight

  • 102.0884
 
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Names and Synonyms

Name of Substance

  • Acetoacetic acid

Synonyms

  • 3-Ketobutyrate
  • 3-Oxobutyric acid
  • Acetoacetate
  • Acetoacetic acid
  • alpha-Ketobutyrate
  • Oxobutyrate
  • UNII-4ZI204Y1MC

Systematic Name

  • Butanoic acid, 3-oxo-

Registry Numbers

CAS Registry Number

  • 541-50-4

FDA UNII

  • 4ZI204Y1MC

Related Registry Numbers

  • 3483-11-2 (lithium salt)
  • 623-58-5 (hydrochloride salt)

System Generated Number

  • 0000541504

Structure Descriptors

InChI

1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)

InChIKey

WDJHALXBUFZDSR-UHFFFAOYSA-N

Smiles

CC(=O)CC(=O)O

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 36.5 deg C   EXP
pKa Dissociation Constant 3.59 (none) 0 EXP
log P (octanol-water) -0.980 (none)   EST
Water Solubility 1.00E+06 mg/L 20 EXP
Vapor Pressure 0.218 mm Hg 25 EST
Henry's Law Constant 3.69E-10 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.15E-12 cm3/molecule-sec 25 EST

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