Dataset

Ethylbenzene[hmbc.jdx]

Ethylbenzene

Chemical Information

molecular Image
InChI InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3
SMILES CCC1=CC=CC=C1
InChI Key YNQLUTRBYVCPMQ-UHFFFAOYSA-N
Molecular Formula C8H10
Exact Mass 106.160 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p4.s37.d81
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D81
Version
Author Luc Patiny, Hamed Musallam, Michaël Zasso, Alejandro Bolaños, Daniel Kostro, Michael Wenk, Sébastien Ahkrin, Damien Jeannerat, Eva Ziegler, Johannes Liermann, Nils Schloerer, Julien Wist
Maintainer
Language english
MetadataPublished 2022-10-27T13:27:33.000000Z
Related Molecule
  • ethylbenzene
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    NMR solvent : DMSO

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

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm CPPBBO BB-1H/19F/D Z-GRD Z130030/0001

    Temperature : 298.0004 K

    magnetic field strength : 9.396516983325728 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : hmbcgplpndqf

    Spectral Width : [8.61892461821387, 221.860405787343]

    number of data points : [2048, 256] points

    relaxation time measurement : 1.399648 seconds

    Data-Source Molecule ID Data-Source
    CHEBI:16101 chebi
    N2B rcsb_pdb
    PYJ rcsb_pdb
    CHEMBL371561 chembl
    20979813 surechembl
    29 surechembl
    7500 pubchem
    L5I45M5G0O fdasrs
    PD218756 probes_and_drugs
    MEYFIH CCDC
    136290 brenda
    3263 brenda
    HMDB0059905 hmdb
    50828753 bindingdb
    51191857 bindingdb
    51191861 bindingdb
    Molport-016-899-218 molport
    The data in this table is sourced from UniChem at EBI.