Dataset

140-67-0.hmbc

140-67-0

Chemical Info

molecular Image
InChI InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3
SMILES C=CCC1=CC=C(OC)C=C1
InChI Key ZFMSMUAANRJZFM-UHFFFAOYSA-N
Molecular Formula C10H12O
Exact Mass 148.200 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p10.s66.d343
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D343
Version
Author
Maintainer
Language english
MetadataCreated 2024-04-22T16:42:03.917563
MetadataModified 2025-02-03T16:14:08.206517
MetadataPublished 2022-10-28 13:30:58
Related Molecule
  • 1-methoxy-4-prop-2-enylbenzene
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : 1H , 13C

    NMR spectrum by dimensionality : 2

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

    Temperature : 297.9 K

    irradiation frequency : 500.13 MHz , 125.757789 MHz

    magnetic field strength : 11.746350827011339 Tesla

    number of scans : 8 scans

    nuclear magnetic resonance pulse sequence : hmbcgplpndqf

    Spectral Width : 6.40855637167558 , 162.597044607601

    number of data points : [2048, 512] points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    VUXJOO CCDC
    DTXSID0020575 EPA CompTox Dashboard
    HY-N5060 MedChemExpress
    4867 ChEBI
    ZINC000000967635 ZINC
    J5.794K Nikkaji
    8815 PubChem
    CHEMBL470671 ChEMBL
    C10452 KEGG Ligand
    PD000619 ProbesDrugs
    9NIW07V3ET FDA SRS
    50770-19-9 ACToR
    15146818 PubChem: Thomson Pharma
    SCHEMBL57204 SureChEMBL
    140-67-0 ACToR
    476230 eMolecules
    MTBLC4867 Metabolights
    CB8429687 ChemicalBook
    77010 Brenda
    32431 Brenda
    HMDB0034121 Human Metabolome Database
    10008909 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.