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hexahydro-2H-azepine-delta^2,alpha-malonic acid, cyclic isopropylidene ester

View entire compound with spectra: 2 NMR, 1 FTIR, 1 UV-Vis, and 1 MS (GC)

hexahydro-2H-azepine-delta^2,alpha-malonic acid, cyclic isopropylidene ester
SpectraBase Compound ID GPUYAuNxS0B
InChI InChI=1S/C12H17NO4/c1-12(2)16-10(14)9(11(15)17-12)8-6-4-3-5-7-13-8/h13H,3-7H2,1-2H3
InChIKey IBOQRIWQBFOIGL-UHFFFAOYSA-N
Mol Weight 239.27 g/mol
Molecular Formula C12H17NO4
Exact Mass 239.115758 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID Cc4odCidwuL
Name 5-(2-azepanylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
Alternate Name(s) 5-(azepan-2-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione 5-(azepan-2-ylidene)-2,2-dimethyl-1,3-dioxane-4,6-quinone
CAS Registry Number 70912-54-8
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C12H17NO4
InChI InChI=1S/C12H17NO4/c1-12(2)16-10(14)9(11(15)17-12)8-6-4-3-5-7-13-8/h13H,3-7H2,1-2H3
InChIKey IBOQRIWQBFOIGL-UHFFFAOYSA-N
Molecular Weight 239.271 g/mol
SMILES N1CCCCCC1=C1C(OC(OC1=O)(C)C)=O
SPLASH splash10-001r-0910000000-e88e79769bf1f9138db3
Source of Spectrum J-44-3089-0
Wiley ID 1241825