Dataset

94-26-8[hmqc.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.d10
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D10
Version
Author
Maintainer
Language english
MetadataPublished 2022-10-27T12:43:59.000000Z
Related Molecule
  • butyl 4-hydroxybenzoate
    • Field Value
    Measurement Technique heteronuclear multiple quantum coherence
    Measurement Variables
    NMR solvent : D2O

    acquisition nucleus : ['1H', '13C']

    NMR spectrum by dimensionality : 2

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

    Temperature : 298 K

    magnetic field strength : 11.746350827011339 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : hmqcgpqf

    Spectral Width : [9.83991648062129, 200.025123157018]

    number of data points : [2048, 512] points

    relaxation time measurement : 2.5 seconds

    Data-Source Molecule ID Data-Source
    CHEMBL459008 ChEMBL
    23448 BindingDB
    BUTYLPARABEN rxnorm
    UDOMIL CCDC
    J2.842H Nikkaji
    ZINC000001586769 ZINC
    DTXSID3020209 EPA CompTox Dashboard
    88542 ChEBI
    HY-B1431 MedChemExpress
    HMDB0032575 Human Metabolome Database
    198506 Brenda
    CB5466788 ChemicalBook
    54720 Brenda
    DB14084 DrugBank
    9994 Brenda
    20097173 NMRShiftDB
    27K PDBe
    MCULE-3352613586 Mcule
    7184 PubChem
    14772986 PubChem: Thomson Pharma
    PD000233 ProbesDrugs
    3QPI1U3FV8 FDA SRS
    LSM-2161 LINCS
    SCHEMBL3647 SureChEMBL
    94-26-8 ACToR
    8068-49-3 ACToR
    519686 eMolecules
    The data in this table is sourced from UniChem at EBI.