NMRShiftDB - open nmr database on the web

Details

Spectral Data

Additional Data

Molecule	10008663
Chemical name(s)	1-(4-Hydroxy-phenyl)-ethanone
Chemical formula	C₈H₈O₂
Molecular weight	136.148
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=C(c1ccc(O)cc1)C (SMILES) 1-(4-hydroxyphenyl)ethanone (IUPAC from ACD/Name) ethanone, 1-(4-hydroxyphenyl)-... (truncated) (Index from ACD/Name) InChI=1/C8H8O2/c1-6(9)7-2-4-8(... (truncated) (INChI) TXFPEBPIARQUIG-UHFFFAOYAU (InChI Key)
CAS-Number	99-93-4
Additional information	http://www.sciencesoft.net/C8H8O2_b/index.html;
Molecule keywords
Spectrum	10068297 Rating: 10
Type	13C
Measurement conditions
Assignment Method	Unreported
Field Strength [MHz]	Unreported
Temperature [K]	Unreported
Solvent	Unreported
Literature
Additional comments	3524.MOL.2
Additional information
Spectrum categories	ocmainz inhouse-2

Spectrum	10021283 Rating: 10
Type	13C
Measurement conditions
Assignment Method	1D shift positions
Solvent	Chloroform-D1 (CDCl3)
Field Strength [MHz]	75
Temperature [K]	300
Literature
Additional comments	mzdiv772; Multiplicities generated automatically from H count
Additional information
Spectrum categories	ocmainz inhouse database

Spectrum	10014116 Rating: 10
Type	13C
Measurement conditions
Solvent	Chloroform-D1 (CDCl3)
Field Strength [MHz]	23
Temperature [K]	313
Literature
Additional comments	DKFZ 'spektren' database: FA. THOMAE, BIBERACH/BRUKER, 13C DATA BANK, VOL.1/; ; Multiplicities generated automatically from H count
Additional information
Spectrum categories	dkfz spektren database