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Spectral Data   Additional Data   Download  
Molecule
20055472
Chemical name(s)
Chemical formulaC7H10O
Molecular weight110.154
Number of double bond equivalents (DBEs)3.0
Number of all rings, size of smallest set of smallest rings1, 1
Canonical name(s)
CAS-Number
Additional information wikidata; Deposition in PubChem;
Links from Unichem: Mcule;MolPort;Nikkaji;FDA/USP Substance Registration System (SRS);ChEMBL;ACToR;ACToR;eMolecules;PubChem ('Thomson Pharma' subset);PubChem Compounds;SureChEMBL;EPA (Environmental Protection Agency) Com... (truncated)
Molecule keywords
DOI
13C Spectrum
20100872 Rating: 10
Type13C
Measurement conditions
Temperature [K]Unreported
SolventUnreported
Field Strength [MHz]Unreported
Assignment MethodUnreported
Literature
Additional comments9861.MOL.2
Additional information
Spectrum categoriesocmainz inhouse-2



Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
ocmainz inhouse-2
Prediction 1
hose_lotusv7
1 T 24.50 24.524.5
2 D 127.92 126.0
3 D 125.00 125.0125.0
4 T 25.00 28.19
5 D 46.20 46.246.2
6 T 22.30 22.322.3
7 D 203.50 203.5203.5





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
ocmainz inhouse-2
Prediction 1
acd_lotusv7
1 T 24.50 24.524.5
2 D 126.00 127.92
3 D 125.00 125.0125.0
4 T 28.19 25.0
5 D 46.20 46.246.2
6 T 22.30 22.322.3
7 D 203.50 203.5203.5






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