pentyl nitrite

• ChemBase ID: 110793
• Molecular Formular: C5H11NO2
• Molecular Mass: 117.14634
• Monoisotopic Mass: 117.0789786
• SMILES: CCCCCON=O
• Canonical SMILES: CCCCCON=O
• InChI: InChI=1S/C5H11NO2/c1-2-3-4-5-8-6-7/h2-5H2,1H3
• InChIKey: CSDTZUBPSYWZDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentyl nitrite
• IUPAC Traditional name: amyl nitrite
• Synonyms: 1-NITROPENTANE; Isoamyl nitrite; Nitramyl; 3-methyl-1-nitrosooxybutane; Pentyl alcohol nitrite(ambiguous); Nitrous acid, pentyl ester(ambiguous); poppers (colloquial, street slang); Amyl nitrite

Database IDs

• CAS Number: 463-04-7; 110-46-3
• EC Number: 207-332-7
• PubChem SID: 162096005
• PubChem CID: 10026
• CHEBI ID: 55344
• ATC CODE: V03AB22
• Chemspider ID: 9632
• DrugBank ID: DB01612
• KEGG ID: D00517
• Unique Ingredient Identifier: 5N0U5TUC9Z
• Wikipedia Title: Amyl_nitrite

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.312566
• LogD (pH = 7.4): 2.312566
• Log P: 2.312566
• Molar Refractivity: 31.6786 cm^3
• Polarizability: 11.716929 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Low in water
• Apperance: Colourless liquid
• Boiling Point: 99°C
• Flash Point: 21 °C
• Density: 0.872 g/cm^3, liquid (25 °C)

Safety Information

• RTECS: NT0187500; RA1140000
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• Risk Statements: R:11-20/22
• Safety Statements: S:16-24-46
• Main Hazard: vasodilator

DETAILS

MP Biomedicals - 05216361

MP Biomedicals Rare Chemical collection