butyl nitrite

• ChemBase ID: 149663
• Molecular Formular: C4H9NO2
• Molecular Mass: 103.11976
• Monoisotopic Mass: 103.06332853
• SMILES: CCCCON=O
• Canonical SMILES: CCCCON=O
• InChI: InChI=1S/C4H9NO2/c1-2-3-4-7-5-6/h2-4H2,1H3
• InChIKey: JQJPBYFTQAANLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl nitrite
• IUPAC Traditional name: butyl nitrite
• Synonyms: Butyl nitrite; Butyl Nitrite; 亚硝酸丁酯

Database IDs

• CAS Number: 544-16-1
• EC Number: 208-862-1
• MDL Number: MFCD00002058
• Beilstein Number: 1701036
• PubChem SID: 24853580; 162243826
• PubChem CID: 10996

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8679974
• LogD (pH = 7.4): 1.8679974
• Log P: 1.8679974
• Molar Refractivity: 27.0776 cm^3
• Polarizability: 9.895207 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78 °C(lit.)
• Flash Point: -13 °C; 8.6 °F
• Density: 0.882 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.376(lit.)
• Vapor Pressure: 760 mmHg ( 78 °C)

Safety Information

• RTECS: RA0780000
• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 2351
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/25
• Safety Statements: 16-24-45
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H331
• GHS Precautionary statements: P210-P261-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2351 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Linear Formula: CH3(CH2)3ONO

DETAILS

Sigma Aldrich - 226637

Packaging
25, 100 g in glass bottle