2-[2-(nitrooxy)ethoxy]ethyl nitrate

• ChemBase ID: 127012
• Molecular Formular: C4H8N2O7
• Molecular Mass: 196.11552
• Monoisotopic Mass: 196.03315061
• SMILES: C(CO[N+](=O)[O-])OCCO[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)OCCOCCO[N+](=O)[O-]
• InChI: InChI=1S/C4H8N2O7/c7-5(8)12-3-1-11-2-4-13-6(9)10/h1-4H2
• InChIKey: LYAGTVMJGHTIDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(nitrooxy)ethoxy]ethyl nitrate
• IUPAC Traditional name: diethylene glycol dinitrate
• Synonyms: Diethyleneglycol dinitrate; Diethyl glycol dinitrate; Oxydiethylene dinitrate; Diethylene glycol dinitrate

Database IDs

• CAS Number: 693-21-0
• PubChem SID: 162221335
• PubChem CID: 61198
• Chemspider ID: 55142
• Wikipedia Title: Diethylene_glycol_dinitrate

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.59424853
• LogD (pH = 7.4): 0.59424853
• Log P: 0.59424853
• Molar Refractivity: 38.9851 cm^3
• Polarizability: 14.574168 Å^3
• Polar Surface Area: 119.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 4.1 g/L (24 °C) in water
• Melting Point: -11.5°C
• Boiling Point: 197 °C (decomposes)
• Density: 1.4092 (0 °C); 1.3846 (20 °C)

Safety Information

• UN Number: 0075