Butanoic acid, 4,4,4-trinitro-, ethyl ester

HCID 27271

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Basic information

CAS: 15421-42-8
Standard SMILES: CCOC(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIKey: FUAMTTZWZQPBFS-UHFFFAOYSA-N
Molecular formula: C6H9N3O8
Average molar mass: 251.15 g/mol
Monoisotopic mass: 251.03896425

Names & identifiers

Preferred name: Butanoic acid, 4,4,4-trinitro-, ethyl ester
IUPAC: ethyl 4,4,4-trinitrobutanoate

Names & synonyms

4,4,4-Trinitrobutyric acid ethyl esterEthyl-4,4,4-trinitrobutyrate15421-42-8NSC 312444BRN 1804460BUTYRIC ACID, 4,4,4-TRINITRO-, ETHYL ESTERButanoic acid, 4,4,4-trinitro-, ethyl esterDTXSID601655634-02-00-00842 (Beilstein Handbook Reference)Butanoic acid, 4,4,4-trinitro-, ethyl ester (9CI)RefChem:330788DTXCID4088054

Show more names

ethyl 4,4,4-trinitrobutanoateNSC312444NSC-312444DS-010609BUTANOIC ACID,4,4,4-TRINITRO-, ETHYL ESTER

Database identifiers

CAS: 15421-42-8
PubChem CID: 27271
DTXSID: DTXSID60165563

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 164 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 5
Heavy atoms: 17
Formal charge: 0
Complexity: 301

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