bis[7-methyl(1,1-2H2)octyl](nitroso)amine

• ChemBase ID: 175450
• Molecular Formular: C18H38N2O
• Molecular Mass: 298.50712
• Monoisotopic Mass: 298.29841385
• SMILES: C(CCCCCCN(CCCCCCC(C)C)N=O)(C)C
• Canonical SMILES: CC(CCCCCCN(N=O)CCCCCCC(C)C)C
• InChI: InChI=1S/C18H38N2O/c1-17(2)13-9-5-7-11-15-20(19-21)16-12-8-6-10-14-18(3)4/h17-18H,5-16H2,1-4H3
• InChIKey: XAYFTZOFOLGWAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[7-methyl(1,1-^2H₂)octyl](nitroso)amine
• IUPAC Traditional name: bis[7-methyl(1,1-^2H₂)octyl](nitroso)amine
• Synonyms: N-Isononyl-N-nitrosoisononanamine-d4; N-Nitrosodiisononylamine-d4; N-Nitroso-N,N-di-(7-methyloctyl)amine-d4

Database IDs

• PubChem SID: 164231360
• PubChem CID: 71751126

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.8165116
• LogD (pH = 7.4): 6.816993
• Log P: 6.8169994
• Molar Refractivity: 93.7029 cm^3
• Polarizability: 36.36673 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - N525702

Labelled N-Nitroso-N,N-di-(7-methyloctyl)amine (N525700). N-Nitroso-N,N-di-(7-methyloctyl)amine is a symmetrical secondary amine. N-Nitrosamines, N-nitrosatable substances and 2-mercaptobenzothiazol migration from baby bottle teats and soothers.

REFERENCES

• Helmick, J., et al.: J. Agric. Food Chem., 42, 2541 (1994)
• Van Battum, D., et al.: Food Additives Contaminants, 5, 381 (1994)