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Substance Name: 2,5-Dimethyl-3-hexyne-2,5-diol
RN: 142-30-3
UNII: 22RR53U71W
InChIKey: IHJUECRFYCQBMW-UHFFFAOYSA-N

Classification Codes

  • Drug / Therapeutic Agent
  • TSCA Flag S (Substance is Identified in a Proposed or Final SNUR (Significant New Use Rule) under TSCA)

Molecular Formula

  • C8-H14-O2

Molecular Weight

  • 142.197
 
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Names and Synonyms

Name of Substance

  • 2,5-Dimethyl-3-hexyne-2,5-diol

Synonyms

  • 2,5-Dimethyl-3-hexyne-2,5-diol
  • 3-Hexyne-2,5-diol, 2,5-dimethyl-
  • Acetylenepinacol
  • AI3-14500
  • D 43
  • D 43 (VAN)
  • Dimethylhexynediol
  • EC 205-533-4
  • EINECS 205-533-4
  • HSDB 5639
  • Kemitracin-50
  • NSC 117261
  • Olfine Y
  • Tetramethyl-2-butynediol
  • Tetramethylbutynediol
  • UNII-22RR53U71W

Systematic Names

  • 2,5-Dimethylhexyne-2,5-diol
  • 3-Hexyne-2,5-diol, 2,5-dimethyl-

Superlist Name

  • 3-Hexyne-2,5-diol, 2,5-dimethyl-

Registry Numbers

CAS Registry Number

  • 142-30-3

FDA UNII

  • 22RR53U71W

System Generated Number

  • 0000142303

Structure Descriptors

InChI

1S/C8H14O2/c1-7(2,9)5-6-8(3,4)10/h9-10H,1-4H3

InChIKey

IHJUECRFYCQBMW-UHFFFAOYSA-N

Smiles

C(C#CC(C)(C)O)(C)(C)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD intraperitoneal > 500mg/kg (500mg/kg)   "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 4, Pg. 378, 1952.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 95 deg C   EXP
Boiling Point 205 deg C   EXP
log P (octanol-water) 0.810 (none)   EST
Water Solubility 1.67E+04 mg/L 25 EST
Vapor Pressure 9.81E-03 mm Hg 25 EST
Henry's Law Constant 4.47E-08 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.93E-11 cm3/molecule-sec 25 EST

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