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Iron, tricarbonyl[(O,1,2,3-.eta.)-1-phenyl-1-hepten-3-one]-, (E)-
SpectraBase Compound ID JUWrht6AE6x
InChI InChI=1S/C13H16O.3CO.Fe/c1-2-3-9-13(14)11-10-12-7-5-4-6-8-12;3*1-2;/h4-8,10-11H,2-3,9H2,1H3;;;;/q-1;;;;+1
InChIKey ATWQRBGXUKUPFZ-UHFFFAOYSA-N
Mol Weight 328.15 g/mol
Molecular Formula C16H16FeO4
Exact Mass 328.039795 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 2tMbcMzEnh6
Name Iron, tricarbonyl[(O,1,2,3-.eta.)-1-phenyl-1-hepten-3-one]-, (E)-
CAS Registry Number 112515-13-6
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C16H16FeO4
InChI InChI=1S/C13H16O.3CO.Fe/c1-2-3-9-13(14)11-10-12-7-5-4-6-8-12;3*1-2;/h4-8,10-11H,2-3,9H2,1H3;;;;/q-1;;;;+1
InChIKey ATWQRBGXUKUPFZ-UHFFFAOYSA-N
Molecular Weight 328.145 g/mol
SMILES C12([Fe]3(O2)(C1C3c1ccccc1)(C#[O])(C#[O])C#[O])CCCC
SPLASH splash10-0ufr-0029000000-002a237d05f767ff5e0a
Source of Spectrum KC-1988-2093-7
Synonyms 1-Hepten-3-one, 1-phenyl-, iron complex, (E)- 3-Butyl-1,1,1-tris(hydroxymethyl)-5-phenyl-2-oxa-1-ferratricyclo[2.1.0.0(1,3)]pentane Tricarbonyl(benzylidenemethyl butyl ketone)iron(0)
Wiley ID 1326032