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Substance Name: 1,4-Dihydroxy-2-butene
RN: 110-64-5
UNII: 2I323Z5567
InChIKey: ORTVZLZNOYNASJ-OWOJBTEDSA-N

Note

  • Metabolite of penitricin.

Molecular Formula

  • C4-H8-O2

Molecular Weight

  • 88.1052
 
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Names and Synonyms

Name of Substance

  • 1,4-Dihydroxy-2-butene
  • Penitricin C

Synonyms

  • 1,4-Butenediol
  • 1,4-Dihydroxy-2-butene
  • 2-Buten-1,4-diol
  • 2-Butene-1,4-diol
  • Agrisynth B2D
  • AI3-07551
  • Butenediol
  • Caswell No. 120
  • EC 203-787-0
  • EINECS 203-787-0
  • EPA Pesticide Chemical Code 220100
  • HSDB 5540
  • NSC 1260
  • UNII-2I323Z5567

Systematic Names

  • 2-Butene, 1,4-dihydroxy-
  • 2-Butene-1,4-diol
  • But-2-ene-1,4-diol

Superlist Name

  • 2-Butene-1,4-diol

Registry Numbers

CAS Registry Number

  • 110-64-5

FDA UNII

  • 2I323Z5567

System Generated Number

  • 0000110645

Structure Descriptors

InChI

1S/C4H8O2/c5-3-1-2-4-6/h1-2,5-6H,3-4H2/b2-1+

InChIKey

ORTVZLZNOYNASJ-OWOJBTEDSA-N

Smiles

C(=C\CO)\CO

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous > 316mg/kg (316mg/kg)   GAF Material Safety Data Sheet.
rat LD50 intraperitoneal 327mg/kg (327mg/kg)   Journal of Pharmacy and Pharmacology. Vol. 26, Pg. 597, 1974.
rat LD50 oral 1250mg/kg (1250mg/kg)   GAF Material Safety Data Sheet.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) -0.81 (none)   EXP
Water Solubility 6.19E+05 mg/L 25 EST
Vapor Pressure 0.046 mm Hg 25 EST
Henry's Law Constant 2.03E-07 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 6.32E-11 cm3/molecule-sec 25 EST

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