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3,7-Bis(hydroxymethyl)-1-benzoxepin-5(2H)-one
SpectraBase Compound ID 9VwEzpOfSg6
InChI InChI=1S/C12H12O4/c13-5-8-1-2-12-10(3-8)11(15)4-9(6-14)7-16-12/h1-4,13-14H,5-7H2
InChIKey UCUMDXDXNMSELY-UHFFFAOYSA-N
Mol Weight 220.22 g/mol
Molecular Formula C12H12O4
Exact Mass 220.073559 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JR1lm2AUQ7X
Name 3,7-Bis(hydroxymethyl)-1-benzoxepin-5(2H)-one
CAS Registry Number 60355-21-7
Comments BRUKER HFX-90
Copyright Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Formula C12H12O4
InChI InChI=1S/C12H12O4/c13-5-8-1-2-12-10(3-8)11(15)4-9(6-14)7-16-12/h1-4,13-14H,5-7H2
InChIKey UCUMDXDXNMSELY-UHFFFAOYSA-N
Instrument Name see comment
Literature Reference J.K. Holroyde, A.F. Orr, V. Thaller, J. Chem. Soc. Perkin I 1490 (1978).
NMR Standard TMS
Origin Chemical Concepts. A Wiley Division. Weinheim, Germany
Solvent Acetone-D6