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General   Chemikalienlager Uni Mainz/Chloroform-D1 (CDCl3)  
Spectral Data   Additional Data   Download  
Molecule
10008586
Chemical name(s)BENZENE,ISOPROPYL CUMOL
Chemical formulaC9H12
Molecular weight120.192
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 98-82-8
Additional information wikidata; NCI Database; ChEBI;
Links from Unichem: eMolecules;ChEMBL;KEGG (Kyoto Encyclopedia of Genes and Genomes) Ligand;Human Metabolome Database (HMDB);ChEBI (Chemical Entities of Biological Interest).;ChemicalBook;Brenda;ACToR;PubChem ('Thomson P... (truncated)
Molecule keywords
DOI10.18716/nmrshiftdb2/10008586
13C Spectrum
10038598 Rating: 10
Type13C
Measurement conditions
Temperature [K]Unreported
SolventUnreported
Field Strength [MHz]Unreported
Assignment MethodUnreported
Literature Stefan Berger; S. Braun; H.-O. Kalinowski: 13-C-NMR-Spektroskopie, New York: Thieme Verlag 1984.
Additional comments915.MOL; Multiplicities generated automatically from H count
Additional information
Spectrum categories



Spectral Data   Additional Data   Download  
Type: 13C Unreported
Atom
Mult.(coupling const.)
Meas.
Shift
Intensity
expt-0
dkfz spektren database
expt-1
expt-2
Chemikalienlager Uni Mainz
Prediction 3
acd_lotusv7
Prediction 4
hose_lotusv7
1 S 148.8 0.114 148.3148.8148.861148.78148.65
2 D 126.5 0.815 125.8126.6126.427126.48126.33
3 D 128.4 0.826 127.8128.6128.312128.55128.3
4 D 125.9 0.461 125.3126.1125.76125.98125.8
5 D 128.4 0.826 127.8128.6128.312128.55128.3
6 D 126.5 0.815 125.8126.6126.427126.48126.33
7 D 34.3 0.338 34.434.434.140334.3634.37
8 Q 24.0 1.0 24.024.124.046624.1324.04
9 Q 24.0 1.0 24.024.124.046624.1324.04





Spectral Data   Additional Data   Download  
Type: 13C 23
Atom
Mult.(coupling const.)
Meas.
Shift
expt-0
dkfz spektren database
expt-1
expt-2
Chemikalienlager Uni Mainz
Prediction 3
acd_lotusv7
Prediction 4
hose_lotusv7
1 S 148.3 148.8148.8148.861148.78148.65
2 D 125.8 126.5126.6126.427126.48126.33
3 D 127.8 128.4128.6128.312128.55128.3
4 D 125.3 125.9126.1125.76125.98125.8
5 D 127.8 128.4128.6128.312128.55128.3
6 D 125.8 126.5126.6126.427126.48126.33
7 D 34.4 34.334.434.140334.3634.37
8 Q 24.0 24.024.124.046624.1324.04
9 Q 24.0 24.024.124.046624.1324.04





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
dkfz spektren database
expt-1
dkfz spektren database
expt-2
expt-3
Chemikalienlager Uni Mainz
Prediction 4
hose_lotusv7
1 S 148.78 148.3148.8148.8148.861148.65
2 D 126.48 125.8126.5126.6126.427126.33
3 D 128.55 127.8128.4128.6128.312128.3
4 D 125.98 125.3125.9126.1125.76125.8
5 D 128.55 127.8128.4128.6128.312128.3
6 D 126.48 125.8126.5126.6126.427126.33
7 D 34.36 34.434.334.434.140334.37
8 Q 24.13 24.024.024.124.046624.04
9 Q 24.13 24.024.024.124.046624.04





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
dkfz spektren database
expt-1
dkfz spektren database
expt-2
expt-3
Chemikalienlager Uni Mainz
Prediction 4
acd_lotusv7
1 S 148.65 148.3148.8148.8148.861148.78
2 D 126.33 125.8126.5126.6126.427126.48
3 D 128.30 127.8128.4128.6128.312128.55
4 D 125.80 125.3125.9126.1125.76125.98
5 D 128.30 127.8128.4128.6128.312128.55
6 D 126.33 125.8126.5126.6126.427126.48
7 D 34.37 34.434.334.434.140334.36
8 Q 24.04 24.024.024.124.046624.13
9 Q 24.04 24.024.024.124.046624.13






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