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Substance Name: 1,4-Butynediol
RN: 110-65-6
UNII: AXH202FPQM
InChIKey: DLDJFQGPPSQZKI-UHFFFAOYSA-N

Classification Codes

  • Reproductive Effect
  • Tumor Data

Molecular Formula

  • C4-H6-O2

Molecular Weight

  • 86.0894
 
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Names and Synonyms

Name of Substance

  • 1,4-Butynediol
  • 2-Butyne-1,4-diol

Synonyms

  • 1,4-Butinodiol
  • 1,4-Butinodiol [Spanish]
  • 1,4-Butynediol (VAN)
  • 1,4-Dihydroxy-2-butyne
  • 2-Butin-1,4-diol
  • 2-Butin-1,4-diol [Czechoslovakia]
  • 2-Butin-1,4-diol [Czech]
  • 2-Butynediol
  • 4-01-00-02687 (Beilstein Handbook Reference)
  • Agrisynth B3D
  • AI3-61467
  • Bis(hydroxymethyl)acetylene
  • BRN 1071237
  • But-2-yne-1,4-diol
  • Butynediol
  • Butynediol-1,4
  • Butynediol-1,4 [French]
  • EC 203-788-6
  • EINECS 203-788-6
  • HSDB 2004
  • NSC 834
  • UNII-AXH202FPQM

Systematic Names

  • 2-Butyne-1,4-diol
  • But-2-yne-1,4-diol

Superlist Names

  • 1,4-Butynediol [UN2716] [Poison]
  • 2-Butyne-1,4-diol
  • UN2716

Registry Numbers

CAS Registry Number

  • 110-65-6

FDA UNII

  • AXH202FPQM

System Generated Number

  • 0000110656

Structure Descriptors

InChI

1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2

InChIKey

DLDJFQGPPSQZKI-UHFFFAOYSA-N

Smiles

C(#CCO)CO

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
bird - wild LD50 oral 75mg/kg (75mg/kg)   Archives of Environmental Contamination and Toxicology. Vol. 12, Pg. 355, 1983.
guinea pig LD50 oral 130mg/kg (130mg/kg) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION

BLOOD: OTHER CHANGES

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Hygiene and Sanitation Vol. 33(1-3), Pg. 41, 1968.
mouse LCLo inhalation 150mg/m3/2H (150mg/m3) BLOOD: HEMORRHAGE

LUNGS, THORAX, OR RESPIRATION: STRUCTURAL OR FUNCTIONAL CHANGE IN TRACHEA OR BRONCHI

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Toksikologiya Novykh Promyshlennykh Khimicheskikh Veshchestv. Toxicology of New Industrial Chemical Substances. For English translation, see TNICS*. Vol. 7, Pg. 13, 1965.
mouse LD50 oral 105mg/kg (105mg/kg) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BLOOD: OTHER CHANGES
Hygiene and Sanitation Vol. 33(1-3), Pg. 41, 1968.
rabbit LD50 oral 150mg/kg (150mg/kg) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION

BLOOD: OTHER CHANGES

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Hygiene and Sanitation Vol. 33(1-3), Pg. 41, 1968.
rat LCLo inhalation 150mg/m3/2H (150mg/m3) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: STRUCTURAL OR FUNCTIONAL CHANGE IN TRACHEA OR BRONCHI

BLOOD: HEMORRHAGE
Toksikologiya Novykh Promyshlennykh Khimicheskikh Veshchestv. Toxicology of New Industrial Chemical Substances. For English translation, see TNICS*. Vol. 7, Pg. 13, 1965.
rat LD50 intraperitoneal 52435ug/kg (52.435mg/kg)   Journal of Pharmacy and Pharmacology. Vol. 26, Pg. 597, 1974.
rat LD50 oral 105mg/kg (105mg/kg) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BLOOD: OTHER CHANGES
Hygiene and Sanitation Vol. 33(1-3), Pg. 41, 1968.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 50 deg C   EXP
Boiling Point 238 deg C   EXP
log P (octanol-water) -0.930 (none)   EST
Water Solubility 3.74E+05 mg/L 25 EXP
Henry's Law Constant 1.44E-08 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 3.38E-11 cm3/molecule-sec 25 EST

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