3-(Methylnitrosamino)propanal
Impurity reference standard
- CAS number
- 85502-23-4
- InChIKey
- CQGSPCLZUXSVHE-UHFFFAOYSA-N
- Molecular formula
- C4H8N2O2
- Molecular weight
- 116.12
- Exact mass
- 116.0586 Da
About 3-(Methylnitrosamino)propanal
3-(Methylnitrosamino)propanal is supplied as an analytical reference standard. It is registered under CAS number 85502-23-4.
The compound is characterised by its molecular formula C4H8N2O2 and a molecular weight of 116.12, with the two-dimensional structure shown above.
Computed from the structure, the compound has a monoisotopic mass of 116.0586 Da, a calculated LogP of 0.19, a topological polar surface area of 49.74 Ų. It presents 0 hydrogen-bond donors and 3 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)
- 0.19
- Topological polar surface area
- 49.74 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 8
- Rings
- 0
- Elemental composition
- C 41.37% · H 6.94% · N 24.13% · O 27.56%
Frequently asked questions
Does 3-(Methylnitrosamino)propanal 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 3-(Methylnitrosamino)propanal uniquely identified?
The InChIKey CQGSPCLZUXSVHE-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 3-(Methylnitrosamino)propanal?
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 3-(Methylnitrosamino)propanal?
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.