Dataset

MethylTiglate_50mg_Acetone[60MHz_MT_50000u_600u_dacetone]

Chemical Information

Molecular Image
InChI InChI=1S/C6H10O2/c1-4-5(2)6(7)8-3/h4H,1-3H3/b5-4+
SMILES C/C=C(\C)C(=O)OC
InChI Key YYJWBYNQJLBIGS-SNAWJCMRSA-N

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p173.s1955.d8358
License URL
Source https://nmrxiv.org/D8358
Version
Author Rebollar-Ramos, Daniela; Oz, Aysegul Caskurlu; Harris, Guy H.; McAlpine, James B.; Chen, Shao-Nong; Pauli, Guido F.
Maintainer
Language english
MetadataPublished 2026-05-26T14:21:46.000000Z
Related Molecule
  • methyl (E)-2-methylbut-2-enoate
    • Field Value
    Measurement Technique
    Measurement Variables
    NMR solvent :

    acquisition nucleus : ['1H']

    NMR spectrum by dimensionality : 1

    NMR probe :

    Temperature : K

    magnetic field strength : 1.4514710737772734 Tesla

    number of scans : scans

    nuclear magnetic resonance pulse sequence :

    Spectral Width : 80.90617

    number of data points : 16384 points

    relaxation time measurement : seconds

    Data-Source Molecule ID Data-Source
    CHEBI:185318 chebi
    CHEMBL55121 chembl
    434314 surechembl
    5323652 pubchem
    7B33DP4YUM fdasrs
    DTXSID30878830 comptox
    Molport-003-960-193 molport
    The data in this table is sourced from UniChem at EBI.