Dataset

MC047_9[5]

MC047_9

Chemical Information

molecular Image
InChI InChI=1S/C10H14O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h5,7-8H,2-4,6H2,1H3
SMILES CCCCCC1=CC=CC(=O)O1
InChI Key MAUFTTLGOUBZNA-UHFFFAOYSA-N
Molecular Formula C10H14O2
Exact Mass 166.220 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p9.s49.d179
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D179
Version
Author
Maintainer
Language english
MetadataPublished 2022-10-28T13:22:44.000000Z
Related Molecule
  • 6-pentylpyran-2-one
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

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

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm CPPBBO BB-1H/19F/D Z-GRD Z130037/0004

    Temperature : 298.0007 K

    magnetic field strength : 14.095010340939984 Tesla

    number of scans : 1 scans

    nuclear magnetic resonance pulse sequence : cosygpppqf

    Spectral Width : [6.17148044371332, 6.17148044371331]

    number of data points : 9 points

    relaxation time measurement : 1.851315 seconds

    Data-Source Molecule ID Data-Source
    CHEBI:66729 chebi
    CHEMBL503899 chembl
    968257 surechembl
    33960 pubchem
    8JTW8HL4PJ fdasrs
    HMDB0031085 hmdb
    Molport-001-766-489 molport
    The data in this table is sourced from UniChem at EBI.