dihexyl(nitroso)amine

• ChemBase ID: 175445
• Molecular Formular: C12H26N2O
• Molecular Mass: 214.34764
• Monoisotopic Mass: 214.20451346
• SMILES: CCCCCCN(CCCCCC)N=O
• Canonical SMILES: CCCCCCN(N=O)CCCCCC
• InChI: InChI=1S/C12H26N2O/c1-3-5-7-9-11-14(13-15)12-10-8-6-4-2/h3-12H2,1-2H3
• InChIKey: KWAGGQMMLIYQAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dihexyl(nitroso)amine
• IUPAC Traditional name: dihexyl(nitroso)amine
• Synonyms: Dihexylnitrosamine; N-Nitrosodihexylamine; Di-n-Hexylnitrosamine; NDHA; NSC 18800; N-Nitroso-di-n-hexylamine

Database IDs

• CAS Number: 6949-28-6
• PubChem SID: 164231355
• PubChem CID: 23377

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.464199
• LogD (pH = 7.4): 4.46468
• Log P: 4.4646864
• Molar Refractivity: 66.2017 cm^3
• Polarizability: 25.300083 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Colorless Oil
• Boiling Point: 115-120°C @ 1mm Hg

Safety Information

• Storage Condition: Refrigerator