1-(nitrooxy)-2,2-bis[(nitrooxy)methyl]propane

• ChemBase ID: 130010
• Molecular Formular: C5H9N3O9
• Molecular Mass: 255.13966
• Monoisotopic Mass: 255.03387888
• SMILES: CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]
• Canonical SMILES: CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]
• InChI: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(nitrooxy)-2,2-bis[(nitrooxy)methyl]propane
• IUPAC Traditional name: trimethylolethane trinitrate
• Synonyms: TMETN; Metriol trinitrate; METN; Nitropentaglycerin; 1,1,1-trimethylolethane trinitrate; Trimethylolethane trinitrate

Database IDs

• CAS Number: 3032-55-1
• PubChem SID: 162224296
• PubChem CID: 76423
• Wikipedia Title: Trimethylolethane_trinitrate

CALCULATED PROPERTIES

• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 1.3170393
• LogD (pH = 7.4): 1.3170393
• Log P: 1.3170393
• Molar Refractivity: 50.035 cm^3
• Polarizability: 18.556501 Å^3
• Polar Surface Area: 165.15 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -3 °C
• Boiling Point: decomposes at 182 °C
• Flash Point: 26.7 °C
• Density: 1.47 g/cm^3