N-Nitrosodiisobutylamine
Impurity reference standard
- CAS number
- 997-95-5
- InChIKey
- XLZCLFRMPCBSDI-UHFFFAOYSA-N
- Molecular formula
- C8H18N2O
- Molecular weight
- 158.24
- Exact mass
- 158.1419 Da
About N-Nitrosodiisobutylamine
N-Nitrosodiisobutylamine is supplied as an analytical reference standard. It is registered under CAS number 997-95-5.
The compound is characterised by its molecular formula C8H18N2O and a molecular weight of 158.24, with the two-dimensional structure shown above.
Computed from the structure, the compound has a monoisotopic mass of 158.1419 Da, a calculated LogP of 2.28, a topological polar surface area of 32.67 Ų. It presents 0 hydrogen-bond donors and 2 acceptors. These values are commonly used to anticipate chromatographic retention and to plan ionisation conditions during method development.
Each pack ships with a certificate of analysis together with the supporting analytical data — HNMR, MS and HPLC or GC traces — so the material can be released straight into your own QC workflow.
Available from stock in milligram to gram quantities; larger or custom synthesis requirements are quoted on request.
Calculated properties
Derived from the two-dimensional structure above using RDKit. Computed values describe the parent structure and are provided as a reference for method development — they are not measured data.
- LogP (Crippen)
- 2.28
- Topological polar surface area
- 32.67 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 11
- Rings
- 0
- Elemental composition
- C 60.72% · H 11.47% · N 17.70% · O 10.11%
Frequently asked questions
Does N-Nitrosodiisobutylamine come with a certificate of analysis?
Yes. Every pack ships with a certificate of analysis plus the supporting analytical data — HNMR, MS and HPLC or GC traces.
How is N-Nitrosodiisobutylamine uniquely identified?
The InChIKey XLZCLFRMPCBSDI-UHFFFAOYSA-N identifies the structure unambiguously, so it can be matched against your own registry or a public database.
Is a structure file available for N-Nitrosodiisobutylamine?
Yes. The two-dimensional structure is drawn on this page from the SMILES record, and the SMILES or a molfile can be supplied on request.
What pack sizes are available for N-Nitrosodiisobutylamine?
Standard packs run from milligram to gram quantities and ship from stock. Larger or custom synthesis requirements are quoted on request.
Need this standard, or a related one?
Send the compound name, CAS number or a structure file — we confirm availability, pack size and lead time, usually within one business day.