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

HCID 25602

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Basic information

CAS: 13013-00-8
Standard SMILES: CC(C)(C)OC(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIKey: GSUBLWBKEJUNBQ-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-, tert-butyl ester
IUPAC: tert-butyl 4,4,4-trinitrobutanoate

Names & synonyms

4,4,4-Trinitrobutyric acid tert-butyl esterBUTYRIC ACID, 4,4,4-TRINITRO-, tert-BUTYL ESTER13013-00-8DTXSID10156360RefChem:331284DTXCID2078851tert-butyl 4,4,4-trinitrobutanoate

Database identifiers

CAS: 13013-00-8
PubChem CID: 25602
DTXSID: DTXSID10156360

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 164 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 5
Heavy atoms: 19
Formal charge: 0
Complexity: 360

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