butyl nitrate

• ChemBase ID: 815801
• Molecular Formular: C4H9NO3-
• Molecular Mass: 119.11916
• Monoisotopic Mass: 119.05824315
• SMILES: [CH2]CCC.[N+](=O)([O-])[O-]
• Canonical SMILES: [O-][N+](=O)[O-].CCC[CH2]
• InChI: InChI=1S/C4H9.NO3/c1-3-4-2;2-1(3)4/h1,3-4H2,2H3;/q;-1
• InChIKey: ZAHGGMLNDZHLQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl nitrate
• IUPAC Traditional name: monobutyl nitrate
• Synonyms: N-BUTYL NITRATE

Database IDs

• CAS Number: 928-45-0

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.1095
• LogD (pH = 7.4): 2.1095
• Log P: 2.1095
• Molar Refractivity: 19.114 cm^3
• Polarizability: 8.023575 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%