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Spectral Data   Additional Data   Download  
Molecule
20180003
Chemical name(s)3-hydroxy-2-methylpyran-4-one
Chemical formulaC6H6O3
Molecular weight126.11
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
Additional information wikidata;
Links from Unichem: PubChem Compounds;Probes And Drugs;PubChem ('Thomson Pharma' subset);ACToR;FDA/USP Substance Registration System (SRS);Brenda;Brenda;Metabolights;Human Metabolome Database (HMDB);BindingDB;ChemicalBoo... (truncated)
Molecule keywords
DOI
13C Spectrum
20191411 Rating: 10
Type13C
Measurement conditions
Temperature [K]Unreported
SolventUnreported
Field Strength [MHz]Unreported
Assignment MethodUnreported
Literature
Additional comments14886.MOLD.D3; multplicities generated from proton count
Additional information
Spectrum categoriesocmainz inhouse-2



Spectral Data   Additional Data   Download  
Type: 13C Double click to get resizeable window!
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
ocmainz inhouse-2
Prediction 1
hose_lotusv7
1 S 172.80 173.1173.1
2 D 113.25 113.2113.2
3 D 154.45 154.0154.0
4 S 153.90 149.4149.4
5 S 142.60 143.2143.2
6 Q 14.20 14.214.2

Double click upper part to get resizeable window!



Spectral Data   Additional Data   Download  
Type: 13C Double click to get resizeable window!
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
ocmainz inhouse-2
Prediction 1
acd_lotusv7
1 S 173.1 173.1172.8
2 D 113.2 113.2113.25
3 D 154.0 154.0154.45
4 S 149.4 149.4153.9
5 S 143.2 143.2142.6
6 Q 14.2 14.214.2

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