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Substance Name: 2,4,6-Heptanetrione
RN: 626-53-9
UNII: A95Z6Y7NCX
InChIKey: CTHCTLCNUREAJV-UHFFFAOYSA-N

Molecular Formula

  • C7-H10-O3

Molecular Weight

  • 142.153
 
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Names and Synonyms

Name of Substance

  • 2,4,6-Heptanetrione

Synonyms

  • 1,3-Diacetylacetone
  • 4-01-00-03783 (Beilstein Handbook Reference)
  • BRN 0636115
  • Diacetylacetone
  • UNII-A95Z6Y7NCX

Systematic Name

  • 2,4,6-Heptanetrione

Registry Numbers

CAS Registry Number

  • 626-53-9

FDA UNII

  • A95Z6Y7NCX

System Generated Number

  • 0000626539

Structure Descriptors

InChI

1S/C7H10O3/c1-5(8)3-7(10)4-6(2)9/h3-4H2,1-2H3

InChIKey

CTHCTLCNUREAJV-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 650mg/kg (650mg/kg)   Shokuhin Eiseigaku Zasshi. Food Hygiene Journal. Vol. 12, Pg. 520, 1971.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 49 deg C   EXP
log P (octanol-water) 0.340 (none)   EST
Atmospheric OH Rate Constant 1.25E-12 cm3/molecule-sec 25 EST

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