NMRShiftDB - open nmr database on the web

Details

Spectral Data

Additional Data

Molecule	10015929
Chemical name(s)	1,4-benzoquine; 1,4-benzoquinone; 1,4-cyclohexadienedione; 1,4-dioxybenzene; 2,5-cyclohexadiene-1,4-dione; Benzoquinone; Chinone; Cyclohexadiene-1,4-dione; cyclohexadienedione; p-benzoquinone; para-Quinone; quinone; Quinone1,4-Benzoquinone; Steara PBQ
Chemical formula	C₆H₄O₂
Molecular weight	108.095
Number of double bond equivalents (DBEs)	5.0
Number of all rings, size of smallest set of smallest rings	1, 1
Canonical name(s)	O=C1C=CC(=O)C=C1 (SMILES) benzo-1,4-quinone (IUPAC from ACD/Name) 2,5-cyclohexadiene-1,4-dione (Index from ACD/Name) InChI=1/C6H4O2/c7-5-1-2-6(8)4-... (truncated) (INChI) AZQWKYJCGOJGHM-UHFFFAOYAR (InChI Key)
CAS-Number	106-51-4
Additional information	NCI Database; Deposition in PubChem; Compound in PubChem; ChEBI;
Molecule keywords
Spectrum	10037890 Rating: 10
Type	13C
Measurement conditions
Assignment Method	Unreported
Field Strength [MHz]	Unreported
Temperature [K]	Unreported
Solvent	Unreported
Literature	S. Berger;S. Braun;H.-O. Kalinowski: 13-C-NMR-Spektroskopie, New York: Thieme Verlag 1984.
Additional comments	190.MOL; Multiplicities generated automatically from H count
Additional information
Spectrum categories

Spectrum	20000123 Rating: 10
Type	1H
Measurement conditions
Assignment Method	1D shift positions
Solvent	Chloroform-D1 (CDCl3)
Field Strength [MHz]	60
Temperature [K]	318
Literature	C.J. Pouchert;J.R. Campbell: The Aldrich Library of NMR Spectra, Milwaukee, Wisconsin: Aldrich Chemical Company 1974.
Additional comments
Additional information
Spectrum categories