Butan-2-yl 4,4,4-trinitrobutanoate

HCID 25601

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Basic information

CAS: 13012-99-2
Standard SMILES: CCC(C)OC(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIKey: SAQOAZNTNYHGLK-UHFFFAOYSA-N
Molecular formula: C8H13N3O8
Average molar mass: 279.2 g/mol
Monoisotopic mass: 279.07026438

Names & identifiers

Preferred name: Butan-2-yl 4,4,4-trinitrobutanoate
IUPAC: butan-2-yl 4,4,4-trinitrobutanoate

Names & synonyms

butan-2-yl 4,4,4-trinitrobutanoate13012-99-2DTXSID30926608RefChem:1080234DTXCID4013554204,4,4-Trinitrobutyric acid sec-butyl esterBUTYRIC ACID, 4,4,4-TRINITRO-, sec-BUTYL ESTER

Database identifiers

CAS: 13012-99-2
PubChem CID: 25601
DTXSID: DTXSID30926608

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 164 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 6
Heavy atoms: 19
Formal charge: 0
Complexity: 343

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