Home
Current usage is:
Registered Users: 2390
Structures: 271630
Spectra: Measured 68118, calculated 396582
Username:
Password:
Use cookies for persistant login
ImpressumProblems using nmrshiftdb2? See our tips on browsers to use !

  Home     Search     Results     Quick Check     Predict     Assignment     Submit     Review     Help  
  Search Results  
  You did not do a search!  
     
  Bookmarks  
  You could bookmark structures if you were logged in!  
     
  Details  
 



Spectral Data   Additional Data   Download  
Molecule
10016657
Chemical name(s)3-methylbut-2-en-1-ol
Chemical formulaC5H10O
Molecular weight86.1323
Number of double bond equivalents (DBEs)1.0
Number of all rings, size of smallest set of smallest rings0, 0
Canonical name(s)
CAS-Number 556-82-1
Additional information wikidata; NCI Database; ChEBI;
Links from Unichem: MedChemExpress;PDBe (Protein Data Bank Europe);EPA (Environmental Protection Agency) CompTox Dashboard;ZINC;LipidMaps;ChEMBL;Nikkaji;SureChEMBL;Mcule;KEGG (Kyoto Encyclopedia of Genes and Genomes) Lig... (truncated)
Molecule keywords
DOI10.18716/nmrshiftdb2/10016657
13C Spectrum
10038719 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 comments1036.MOL; Multiplicities generated automatically from H count
Additional information
Spectrum categories



Spectral Data   Additional Data   Download  
Type: 13C 150.0
Atom
Mult.(coupling const.)
Meas.
Shift
expt-0
expt-1
ocmainz inhouse-2
Prediction 2
acd_lotusv7
Prediction 3
hose_lotusv7
1 T 59.2247 59.258.858.859.0
2 D 123.5800 124.5125.0124.95124.75
3 S 136.2230 136.1134.3134.75135.2
4 Q 17.7876 17.717.719.3317.7
5 Q 25.7255 25.625.524.6325.55





Spectral Data   Additional Data   Download  
Type: 13C Unreported
Atom
Mult.(coupling const.)
Meas.
Shift
expt-0
expt-1
Chemikalienlager Uni Mainz
Prediction 2
acd_lotusv7
Prediction 3
hose_lotusv7
1 Q 25.5 25.625.725524.6325.55
2 S 134.3 136.1136.223134.75135.2
3 D 125.0 124.5123.58124.95124.75
4 T 58.8 59.259.224758.859.0
7 Q 17.7 17.717.787619.3317.7





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
expt-1
ocmainz inhouse-2
expt-2
Chemikalienlager Uni Mainz
Prediction 3
hose_lotusv7
1 Q 24.63 25.625.525.725525.55
2 S 134.75 136.1134.3136.223135.2
3 D 124.95 124.5125.0123.58124.75
4 T 58.80 59.258.859.224759.0
7 Q 19.33 17.717.717.787617.7





Spectral Data   Additional Data   Download  
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
expt-1
ocmainz inhouse-2
expt-2
Chemikalienlager Uni Mainz
Prediction 3
acd_lotusv7
1 Q 25.55 25.625.525.725524.63
2 S 135.20 136.1134.3136.223134.75
3 D 124.75 124.5125.0123.58124.95
4 T 59.00 59.258.859.224758.8
7 Q 17.70 17.717.717.787619.33






Report incorrect data
Copy molecule link
 
     


nmrshiftdb2 (V. 1.4.15, nmrshiftdb.nmr.uni-koeln.de, currently 517 users, 5168558 since 2010-12-14 23:09:00.0) © NMRShiftDB project 2002-2010, © Stefan Kuhn 2010 - 2019.