Skip Navigation
ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

Substance Name: 2,5-Hexanedione
RN: 110-13-4
UNII: C0Z8884J3P
InChIKey: OJVAMHKKJGICOG-UHFFFAOYSA-N

Note

  • Metabolite of methyl-n-butyl ketone.

Molecular Formula

  • C6-H10-O2

Molecular Weight

  • 114.143
 

Classification Codes

  • Cholinergic Agents
  • Cholinesterase Inhibitors
  • Cross-Linking Reagents
  • Enzyme Inhibitors
  • Indicators and Reagents
  • Mutation Data
  • Neurotoxins
  • Neurotransmitter Agents
  • Noxae
  • Reproductive Effect
  • Skin / Eye Irritant
* denotes mobile formatted website

Links to Resources


Search for this InChIKey on the Web

Names and Synonyms

Results Name

  • 2,5-Hexanedione

Name of Substance

  • 2,5-Hexanedione
  • Acetonylacetone

Synonyms

  • 1,2-Diacetylethane
  • 2,5-Diketohexane
  • 2,5-Hexadione
  • 2,5-Hexandione
  • 2,5-Hexanedione
  • 4-01-00-03688 (Beilstein Handbook Reference)
  • Acetone, acetonyl-
  • Acetonyl acetone
  • AI3-02399
  • alpha,beta-Diacetylethane
  • BRN 0506525
  • CCRIS 2919
  • Diacetonyl
  • EINECS 203-738-3
  • HDO
  • NSC 7621
  • UNII-C0Z8884J3P

Systematic Names

  • 2,5-Hexanedione
  • Acetonylacetone

Registry Numbers

CAS Registry Number

  • 110-13-4

FDA UNII

  • C0Z8884J3P

System Generated Number

  • 0000110134

Structure Descriptors

InChI

1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3

InChIKey

OJVAMHKKJGICOG-UHFFFAOYSA-N

Smiles

C(CCC(C)=O)(C)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 skin 6600uL/kg (6.6mL/kg)   Journal of Industrial Hygiene and Toxicology. Vol. 26, Pg. 269, 1944.
mouse LD50 intraperitoneal 1600mg/kg (1600mg/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. 4777, 1982.
mouse LD50 oral 2386mg/kg (2386mg/kg)   Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 45, Pg. 669, 1956.
rat LCLo inhalation 2000ppm/4H (2000ppm)   Journal of Industrial Hygiene and Toxicology. Vol. 31, Pg. 343, 1949.
rat LD50 intraperitoneal 800mg/kg (800mg/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. 4777, 1982.
rat LD50 oral 2076mg/kg (2076mg/kg)   Indian Journal of Experimental Biology. Vol. 24, Pg. 371, 1986.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -5.50E+00 deg C   EXP
Boiling Point 194 deg C   EXP
log P (octanol-water) -0.27 (none)   EXP
Water Solubility 1.79E+05 mg/L 25 EST
Vapor Pressure 2.930 mm Hg 25 EST
Henry's Law Constant 4.43E-08 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 7.13E-12 cm3/molecule-sec 25 EXP

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