pentyl nitrate

• ChemBase ID: 125852
• Molecular Formular: C5H11NO3
• Molecular Mass: 133.14574
• Monoisotopic Mass: 133.07389322
• SMILES: [O-][N+](=O)OCCCCC
• Canonical SMILES: CCCCCO[N+](=O)[O-]
• InChI: InChI=1S/C5H11NO3/c1-2-3-4-5-9-6(7)8/h2-5H2,1H3
• InChIKey: HSNWZBCBUUSSQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentyl nitrate
• IUPAC Traditional name: amyl nitrate
• Synonyms: n-amyl nitrate; 1-nitrooxypentane; 1-pentyl nitrate; Amyl nitrate

Database IDs

• CAS Number: 1002-16-0
• PubChem SID: 162220197
• PubChem CID: 61250
• Chemspider ID: 55191
• Wikipedia Title: Amyl_nitrate

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1748421
• LogD (pH = 7.4): 2.1748421
• Log P: 2.1748421
• Molar Refractivity: 33.4299 cm^3
• Polarizability: 12.623637 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104 °C
• Flash Point: 47.8 °C

Safety Information

• Safety Statements: R