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Spectral Data   Additional Data   Download  
Molecule
10008600
Chemical name(s)TOLUENE,4-HYDROXY (PARA-CRESOL)
Chemical formulaC7H8O
Molecular weight108.138
Number of double bond equivalents (DBEs)4.0
Number of all rings, size of smallest set of smallest rings1, 1
Canonical name(s)
CAS-Number 106-44-5
Additional information NCI Database; ChEBI;
Links from Unichem: ChEMBL;DrugBank;PDBe (Protein Data Bank Europe);KEGG (Kyoto Encyclopedia of Genes and Genomes) Ligand;ChEBI (Chemical Entities of Biological Interest).;ZINC;eMolecules;IBM strategic IP insight platfor... (truncated)
Molecule keywords
DOI
13C Spectrum
10047027 Rating: 10
Type13C
Measurement conditions
Temperature [K]Unreported
SolventUnreported
Field Strength [MHz]Unreported
Assignment MethodUnreported
Literature S. Berger; S. Braun; H.-O. Kalinowski: 13-C-NMR-Spektroskopie, New York: Thieme Verlag 1984.
Additional comments217.MOL; Multiplicities generated automatically from H count
Additional information
Spectrum categories



Spectral Data   Additional Data   Download  
Type: 13C 23 Double click to get resizeable window!
Atom
No. ⇓
Mult.(coupling const.)
Meas.
Shift
expt-0
1 S 127.4 130.5
2 D 129.1 130.2
3 D 115.3 115.3
4 S 155.4 152.6
5 D 115.3 115.3
6 D 129.1 130.2
7 Q 20.1

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Spectral Data   Additional Data   Download  
Type: 1H Unreported Double click to get resizeable window!
Atom
No. ⇓
Mult.(coupling const.)
Meas.
Shift
2-H 7.028
3-H 6.731
5-H
6-H
7-H 2.267
8-H 5.100

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