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Substance Name: Dehydroacetic Acid [USAN]
RN: 520-45-6
UNII: 2KAG279R6R
InChIKey: PKLPQOJFHFGVBS-UHFFFAOYSA-N

Classification Codes

  • Agricultural Chemical
  • Fungicide, Bactericide, Wood Preservative
  • Tumor Data

Molecular Formula

  • C8-H8-O4

Molecular Weight

  • 168.1472
 
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Names and Synonyms

Name of Substance

  • 2H-Pyran-2,4(3H)-dione, 3-acetyl-6-methyl-
  • 3-Acetyl-6-methyl-2H-pyran-2,4(3H)-dione, ion(1-),
  • Dehydroacetic acid
  • Dehydroacetic Acid [USAN]

Synonyms

  • 2-Acetyl-5-hydroxy-3-oxo-4-hexenoic acid, delta-lactone
  • 2H-Pyran-2-one, 3-acetyl-4-hydroxy-6-methyl-
  • 3-Acety;-6-methylpyran-2,4(3H)-dione
  • 3-Acetyl-4-hydroxy-6-methyl-2H-pyran-2-one
  • 3-Acetyl-6-methyl-2,4-pyrandione
  • 3-Acetyl-6-methyl-2H-pyran-2,4(3H)-dione
  • 3-Acetyl-6-methyl-2H-pyran-2,4(3H)-dione. enol form
  • 3-Acetyl-6-methyldihydropyrandione-2,4
  • 4-17-00-06699 (Beilstein Handbook Reference)
  • 4-Hexenoic acid, 2-acetyl-5-hydroxy-3-oxo-, delta-lactone
  • Acetic acid, dehydro-
  • AI3-01464
  • Biocide 470F
  • BRN 0006129
  • Caswell No. 278
  • Dehydracetic acid
  • Dehydroacetic acid
  • DHA (VAN)
  • DHAA
  • DHS
  • EINECS 208-293-9
  • EPA Pesticide Chemical Code 027801
  • HSDB 291
  • Kyselina dehydroacetova
  • Kyselina dehydroacetova [Czech]
  • Methylacetopyronone
  • NSC 139150
  • NSC 8770
  • UNII-2KAG279R6R

Systematic Names

  • 2H-Pyran-2,4(3H)-dione, 3-acetyl-6-methyl-
  • 3-Acetyl-6-methyl-2H-pyran-2,4(3H)-dione

Superlist Name

  • Dehydroacetic acid

Registry Numbers

CAS Registry Number

  • 520-45-6

FDA UNII

  • 2KAG279R6R

Other Registry Number

  • 53488-80-5

System Generated Number

  • 0000520456

Structure Descriptors

InChI

1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,10H,1-2H3

InChIKey

PKLPQOJFHFGVBS-UHFFFAOYSA-N

Smiles

c1(c(cc(oc1=O)C)O)C(=O)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1186mg/kg (1186mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 99, Pg. 98, 1950.
mouse LD50 oral 1330mg/kg (1330mg/kg)   Shokuhin Eiseigaku Zasshi. Food Hygiene Journal. Vol. 12, Pg. 520, 1971.
rabbit LDLo skin 5gm/kg (5000mg/kg)   Journal of the American College of Toxicology. Vol. 4(3), Pg. 123, 1985.
rat LD50 oral 500mg/kg (500mg/kg)   World Review of Pest Control. Vol. 9, Pg. 119, 1970.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 109 deg C   EXP
Boiling Point 270 deg C   EXP
log P (octanol-water) 0.780 (none)   EST
Water Solubility 690 mg/L 25 EXP
Henry's Law Constant 1.73E-10 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 7.88E-11 cm3/molecule-sec 25 EST

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