Dataset

Ethylbenzene.hsqc

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.d82
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D82
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 2022-10-27 13:27:33
Related Molecule
  • ethylbenzene
    • Field Value
    Measurement Technique heteronuclear single quantum 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 : 298.0009 K

    irradiation frequency : 400.08 MHz , 100.600196 MHz

    magnetic field strength : 9.396516983325728 Tesla

    number of scans : 2 scans

    nuclear magnetic resonance pulse sequence : hsqcedetgpsisp2.3

    Spectral Width : 16.0223611851687 , 238.933718949342

    number of data points : [1024, 128] points

    relaxation time measurement : 1 seconds

    Data-Source Molecule ID Data-Source
    CHEMBL371561 ChEMBL
    C07111 KEGG Ligand
    16101 ChEBI
    ZINC000000968270 ZINC
    DTXSID3020596 EPA CompTox Dashboard
    J2.272.471A Nikkaji
    J3.192.069H Nikkaji
    ETHYLBENZENE rxnorm
    MEYFIH CCDC
    50167951 BindingDB
    J3.589K Nikkaji
    SCHEMBL20979813 SureChEMBL
    7500 PubChem
    14915965 PubChem: Thomson Pharma
    L5I45M5G0O FDA SRS
    100-41-4 ACToR
    68908-88-3 ACToR
    25837-05-2 ACToR
    475202 eMolecules
    SCHEMBL29 SureChEMBL
    10007824 NMRShiftDB
    MCULE-6974188032 Mcule
    PYJ PDBe
    3263 Brenda
    136290 Brenda
    16101 Rhea
    HMDB0059905 Human Metabolome Database
    CB4672779 ChemicalBook
    The data in this table is sourced from UniChem at EBI.