Dataset

MC047_9.hsqc

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.d175
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D175
Version
Author
Maintainer
Language english
MetadataPublished 2022-10-28 13:22:44
Related Molecule
  • 6-pentylpyran-2-one
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : 1H , 13C

    NMR spectrum by dimensionality : 2

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

    Temperature : 298.0006 K

    irradiation frequency : 600.13 MHz , 150.902809 MHz

    magnetic field strength : 14.095010340939984 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : hsqcedetgpsisp2.3

    Spectral Width : 12.0165706887958 , 164.833782497567

    number of data points : 20 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    66729 ChEBI
    DTXSID0047589 EPA CompTox Dashboard
    ZINC000001663619 ZINC
    J47.697H Nikkaji
    CB9282766 ChemicalBook
    CHEMBL503899 ChEMBL
    MCULE-5618749422 Mcule
    MTBLC66729 Metabolights
    HMDB0031085 Human Metabolome Database
    33960 PubChem
    15147101 PubChem: Thomson Pharma
    60061854 NMRShiftDB
    27593-23-3 ACToR
    SCHEMBL968257 SureChEMBL
    8JTW8HL4PJ FDA SRS
    596079 eMolecules
    The data in this table is sourced from UniChem at EBI.