Acetic acid, 4-((acetoxymethyl)nitrosamino)butyl ester

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Basic information

CAS: 70103-79-6
Standard SMILES: CC(=O)OCCCCN(COC(C)=O)N=O
InChIKey: XFODLDRCNGJESN-UHFFFAOYSA-N
Molecular formula: C9H16N2O5
Average molar mass: 232.23 g/mol
Monoisotopic mass: 232.10592162

Names & identifiers

Preferred name: Acetic acid, 4-((acetoxymethyl)nitrosamino)butyl ester
IUPAC: 4-[acetyloxymethyl(nitroso)amino]butyl acetate

Names & synonyms

ACETIC ACID, 4-((ACETOXYMETHYL)NITROSAMINO)BUTYL ESTER70103-79-6AbamnBRN 2273404N-(4-Acetoxybutyl)-N-(acetoxymethyl)nitrosamine{[4-(acetyloxy)butyl](nitroso)amino}methyl acetateSCHEMBL31203646DTXSID30220390

Database identifiers

CAS: 70103-79-6
PubChem CID: 50975
DTXSID: DTXSID30220390
Nikkaji: J85.171J

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 85.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 9
Heavy atoms: 16
Formal charge: 0
Complexity: 244

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Compound notes

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