Dataset

94-26-8[13c.dx]

94-26-8

Chemical Information

molecular Image
InChI InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3
SMILES CCCCOC(=O)C1=CC=C(O)C=C1
InChI Key QFOHBWFCKVYLES-UHFFFAOYSA-N
Molecular Formula C11H14O3
Exact Mass 194.230 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p1.s2.d6
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D6
Version
Author
Maintainer
Language english
MetadataPublished 2022-10-27T12:43:59.000000Z
Related Molecule
  • butyl 4-hydroxybenzoate
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : ['13C']

    NMR spectrum by dimensionality : 1

    NMR probe : 5 mm BBI 1H-BB-D Z-GRD LTB Z5542/0003

    Temperature : 298 K

    magnetic field strength : 11.743848685759856 Tesla

    number of scans : 1024 scans

    nuclear magnetic resonance pulse sequence : zgdc30

    Spectral Width : 220.859969296446

    number of data points : 16384 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    DB14084 drugbank
    CHEBI:88542 chebi
    27K rcsb_pdb
    CHEMBL459008 chembl
    3647 surechembl
    7184 pubchem
    3QPI1U3FV8 fdasrs
    PD000233 probes_and_drugs
    UDOMIL CCDC
    198506 brenda
    54720 brenda
    9994 brenda
    HMDB0032575 hmdb
    127977 bindingdb
    50989590 bindingdb
    51260592 bindingdb
    51445446 bindingdb
    Molport-002-461-924 molport
    The data in this table is sourced from UniChem at EBI.