Butyric acid, 4,4,4-trinitro-, butyl ester

HCID 27273

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Basic information

CAS: 15421-44-0
Standard SMILES: CCCCOC(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIKey: OVUDLTAYTMGYMP-UHFFFAOYSA-N
Molecular formula: C8H13N3O8
Average molar mass: 279.2 g/mol
Monoisotopic mass: 279.07026438

Names & identifiers

Preferred name: Butyric acid, 4,4,4-trinitro-, butyl ester
IUPAC: butyl 4,4,4-trinitrobutanoate

Names & synonyms

4,4,4-Trinitrobutyric acid butyl esterBUTYRIC ACID, 4,4,4-TRINITRO-, BUTYL ESTER15421-44-0DTXSID80165565RefChem:331281DTXCID4088056butyl 4,4,4-trinitrobutanoate

Database identifiers

CAS: 15421-44-0
PubChem CID: 27273
DTXSID: DTXSID80165565

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 164 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 7
Heavy atoms: 19
Formal charge: 0
Complexity: 330

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