4-(nitrooxy)butan-1-ol

• ChemBase ID: 53778
• Molecular Formular: C4H9NO4
• Molecular Mass: 135.11856
• Monoisotopic Mass: 135.05315777
• SMILES: [N+](=O)([O-])OCCCCO
• Canonical SMILES: OCCCCO[N+](=O)[O-]
• InChI: InChI=1S/C4H9NO4/c6-3-1-2-4-9-5(7)8/h6H,1-4H2
• InChIKey: FBOGSWRRYABFKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(nitrooxy)butan-1-ol
• IUPAC Traditional name: 4-nitrooxy-1-butanol
• Synonyms: 4-(Nitrooxy)butan-1-ol

Database IDs

• CAS Number: 22911-39-3
• MDL Number: MFCD18157664
• PubChem SID: 162058541
• PubChem CID: 10011944

CALCULATED PROPERTIES

• Acid pKa: 15.970604
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2935949
• LogD (pH = 7.4): 0.2935949
• Log P: 0.2935949
• Molar Refractivity: 30.7576 cm^3
• Polarizability: 11.5232 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%