Dataset

MethylTiglate_20mg_Benzene[MTiglate_17300u_600u_Benzene_20250708_qH_rg32aq8rd12_ns4-1-1.jdf]

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.s1944.d8342
License URL
Source https://nmrxiv.org/D8342
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 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : BENZENE-D6

    acquisition nucleus : ['1H']

    NMR spectrum by dimensionality : 1

    NMR probe : 2803

    Temperature : 298.15 K

    magnetic field strength : 14.086974412271225 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : single_pulse_dec

    Spectral Width : 18.77589405808147

    number of data points : 89968 points

    relaxation time measurement : 12 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.