2,4-bis(nitrooxy)butyl nitrate

• ChemBase ID: 125090
• Molecular Formular: C4H7N3O9
• Molecular Mass: 241.11308
• Monoisotopic Mass: 241.01822882
• SMILES: O=[N+]([O-])OC(CCO[N+](=O)[O-])CO[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)OC(CO[N+](=O)[O-])CCO[N+](=O)[O-]
• InChI: InChI=1S/C4H7N3O9/c8-5(9)14-2-1-4(16-7(12)13)3-15-6(10)11/h4H,1-3H2
• InChIKey: RDLIBIDNLZPAQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-bis(nitrooxy)butyl nitrate
• IUPAC Traditional name: 2,4-bis(nitrooxy)butyl nitrate
• Synonyms: 1,2,4-Butanetriol trinitrate

Database IDs

• CAS Number: 6659-60-5
• PubChem SID: 162219440
• PubChem CID: 522216
• Chemspider ID: 455532
• Wikipedia Title: 1,2,4-Butanetriol_trinitrate

CALCULATED PROPERTIES

• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 0.9958004
• LogD (pH = 7.4): 0.9958004
• Log P: 0.9958004
• Molar Refractivity: 45.4635 cm^3
• Polarizability: 16.804354 Å^3
• Polar Surface Area: 165.15 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250k