2-Ethylhexyl 4-(N-Methyl-N-Nitrosamino)-Benzoate
Impurity reference standard
- CAS number
- 122021-01-6
- InChIKey
- PDXIYXZDORTIDM-UHFFFAOYSA-N
- Molecular formula
- C16H24N2O3
- Molecular weight
- 292.37
- Exact mass
- 292.1787 Da
About 2-Ethylhexyl 4-(N-Methyl-N-Nitrosamino)-Benzoate
2-Ethylhexyl 4-(N-Methyl-N-Nitrosamino)-Benzoate is supplied as an analytical reference standard. It is registered under CAS number 122021-01-6.
The compound is characterised by its molecular formula C16H24N2O3 and a molecular weight of 292.37, with the two-dimensional structure shown above.
Computed from the structure, the compound has a monoisotopic mass of 292.1787 Da, a calculated LogP of 4.18, a topological polar surface area of 58.97 Ų. It presents 0 hydrogen-bond donors and 4 acceptors. The structure carries 1 defined stereocentre, which is relevant wherever a stereochemically defined standard is required. 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)
- 4.18
- Topological polar surface area
- 58.97 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 21
- Rings
- 1
- Defined stereocentres
- 1
- Elemental composition
- C 65.73% · H 8.27% · N 9.58% · O 16.42%
Frequently asked questions
Does 2-Ethylhexyl 4-(N-Methyl-N-Nitrosamino)-Benzoate 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 2-Ethylhexyl 4-(N-Methyl-N-Nitrosamino)-Benzoate uniquely identified?
The InChIKey PDXIYXZDORTIDM-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 2-Ethylhexyl 4-(N-Methyl-N-Nitrosamino)-Benzoate?
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 2-Ethylhexyl 4-(N-Methyl-N-Nitrosamino)-Benzoate?
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.