butyl(methyl)nitrosoamine

• ChemBase ID: 132616
• Molecular Formular: C5H12N2O
• Molecular Mass: 116.16158
• Monoisotopic Mass: 116.09496301
• SMILES: CCCCN(C)N=O
• Canonical SMILES: CN(N=O)CCCC
• InChI: InChI=1S/C5H12N2O/c1-3-4-5-7(2)6-8/h3-5H2,1-2H3
• InChIKey: PKTSCJXWLVREKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl(methyl)nitrosoamine
• IUPAC Traditional name: N-nitrosomethylbutylamine
• Synonyms: Methylbutylnitrosamine; N-Nitroso-N-methylbutylamine

Database IDs

• CAS Number: 7068-83-9
• MDL Number: MFCD00056645
• PubChem SID: 162226893; 24897361
• PubChem CID: 23471

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3618871
• LogD (pH = 7.4): 1.362505
• Log P: 1.3625128
• Molar Refractivity: 33.9241 cm^3
• Polarizability: 12.418576 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: EO5425000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 45-46-26/27/28
• Safety Statements: 53-23-36/37/39-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330-H350
• GHS Precautionary statements: P201-P260-P264-P280-P284-P302 + P350
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 2
• Storage Temperature: 2-8°C

DETAILS

Sigma Aldrich - N4007

包装
Bulk package