2-Ethylhexyl 4-(N-methyl-N-nitrosamino) benzoate
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Basic information
- CAS
122021-01-6- Standard SMILES
CCCCC(CC)COC(=O)c1ccc(N(C)N=O)cc1- InChIKey
PDXIYXZDORTIDM-UHFFFAOYSA-N- Molecular formula
- C16H24N2O3
- Average molar mass
- 292.37 g/mol
- Monoisotopic mass
- 292.17869263
Overview
breakdown product of Padimate-O found in sunscreens
Names & identifiers
- Preferred name
- 2-Ethylhexyl 4-(N-methyl-N-nitrosamino) benzoate
- IUPAC
- 2-ethylhexyl 4-[methyl(nitroso)amino]benzoate
- English name
- 2-ethylhexyl 4-(N-methyl-N-nitrosamino) benzoate
- Molecular weight
- 0
Names & synonyms
122021-01-62-Ethylhexyl 4-(N-methyl-N-nitrosamino) benzoateNPABAORefChem:869732-ethylhexyl 4-[methyl(nitroso)amino]benzoateN-Nitroso-N-methyl-p-aminobenzoic acid, 2-ethylhexyl esterN-nitroso-desmethyl-padimate oCCRIS 24542-ethylhexyl 4-(methyl(nitroso)amino)benzoate8D2UFM5DQQSCHEMBL1371454DTXSID20924057
Show more names
2-ETHYLHEXYLPARA-(N-METHYL-N-NITROSAMINO)BENZOICACIDN-NITROSO-N-METHYL-PARA-AMINOBENZOICACID,2-ETHYLHEXYLESTER
XEA021012-Ethylhexyl N-methyl-N-nitroso-p-aminobenzoate2-Ethylhexyl 4-(N-Methyl-N-Nitrosamino)-BenzoateBenzoic acid, 4-(methylnitrosoamino)-, 2-ethylhexyl ester
Database identifiers
- CAS
122021-01-6- PubChem CID
- 129576
- DTXSID
DTXSID20924057- UNII
- 8D2UFM5DQQ
- Nikkaji
- J584.580G
Properties
Computed structural propertiesFilling in
- XLogP
- 4.7
- Topological polar surface area
- 59 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 9
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 315
Chemistry & industry
Applications
Uses2-Ethylhexyl 4-[methyl(nitroso)amino]benzoate is an impurity of Padimate O(P133800) which is a cancer chemopreventive compound used in sunscreen formulations.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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