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1,3-Isochromandione

View entire compound with spectra: 1 NMR, and 1 FTIR

1,3-Isochromandione
SpectraBase Compound ID EXSRcKBTe2o
InChI InChI=1S/C9H8O4.C9H6O3.H2O/c10-8(11)5-6-3-1-2-4-7(6)9(12)13;10-8-5-6-3-1-2-4-7(6)9(11)12-8;/h1-4H,5H2,(H,10,11)(H,12,13);1-4H,5H2;1H2
InChIKey YAGSBHFNWUNBRR-UHFFFAOYSA-N
Mol Weight 360.32 g/mol
Molecular Formula C18H16O8
Exact Mass 360.084517 g/mol

13C Nuclear Magnetic Resonance (NMR) Spectrum

13C Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID 4rnmwGn1gro
Name alpha-CARBOXY-o-TOLUIC ACID, CYCLIC ANHYDRIDE
Source of Sample Sherk Chemicals, Florence, Italy
Copyright Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C9H6O3
InChI InChI=1S/C9H8O4.C9H6O3.H2O/c10-8(11)5-6-3-1-2-4-7(6)9(12)13;10-8-5-6-3-1-2-4-7(6)9(11)12-8;/h1-4H,5H2,(H,10,11)(H,12,13);1-4H,5H2;1H2
InChIKey YAGSBHFNWUNBRR-UHFFFAOYSA-N
Melting Point 140-141C
Molecular Weight 162.15
Solvent Polysol; Reference=TMS Spectrometer= Varian CFT-20
Synonyms O-TOLUIC ACID, A-CARBOXY-, CYCLIC ANHYDRIDE 1,3-ISOCHROMANDIONE