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Substance Name: 1,3-Propanediol, 2-methyl-2-((nitrooxy)methyl)-, 1,3-dinitrate
RN: 3032-55-1
InChIKey: IPPYBNCEPZCLNI-UHFFFAOYSA-N

Molecular Formula

  • C5-H9-N3-O9

Molecular Weight

  • 255.138
 
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Names and Synonyms

Synonyms

  • 1,1,1-Trimethylolethane trinitrate
  • 1,3-Propanediol, 2-methyl-2-((nitrooxy)methyl)-, dinitrate (ester)
  • 2-Methyl-2-hydroxymethyl-1,3-propanediol trinitrate
  • 4-01-00-02781 (Beilstein Handbook Reference)
  • BRN 1714870
  • CCRIS 3788
  • EINECS 221-214-2
  • Metriol trinitrate
  • Nitropentaglycerin
  • TMETN
  • Trimethylolethane trinitrate

Systematic Names

  • 1,3-Propanediol, 2-(hydroxymethyl)-2-methyl-, trinitrate (ester)
  • 1,3-Propanediol, 2-methyl-2-((nitrooxy)methyl)-, 1,3-dinitrate
  • 1,3-Propanediol, 2-methyl-2-((nitrooxy)methyl)-, dinitrate (ester)
  • 2-Methyl-2-((nitrooxy)methyl)propane-1,3-diyl dinitrate
  • Trimethylolethane trinitrate

Registry Numbers

CAS Registry Number

  • 3032-55-1

System Generated Number

  • 0003032551

Structure Descriptors

InChI

1S/C5H9N3O9/c1-5(2-15-6(9)10,3-16-7(11)12)4-17-8(13)14/h2-4H2,1H3

InChIKey

IPPYBNCEPZCLNI-UHFFFAOYSA-N

Smiles

O=[N+]([O-])OCC(C)(CO[N+]([O-])=O)CO[N+]([O-])=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 658mg/kg (658mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)

BEHAVIORAL: TREMOR
Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 12, Pg. 610, 1993.
rabbit LD skin > 2gm/kg (2000mg/kg)   Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 12, Pg. 608, 1993.
rat LD50 oral 1027mg/kg (1027mg/kg) BEHAVIORAL: IRRITABILITY

BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)

BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)
Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 12, Pg. 610, 1993.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 2.460 (none)   EST
Water Solubility 516 mg/L 19 EXP
Atmospheric OH Rate Constant 1.39E-12 cm3/molecule-sec 25 EST

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