Dataset

p-Cymene 400 MHz in CDCl3 NMR data[ParaCymene_8140ug200uL_CDCl3_13CNMR_400MHz_Jeol.jdf]

NMR data of p-cymene in CDCl3. The dataset contains 1D 1H 13C as well as 2D COSY, HSQC, HMBC, all acquired at 400 MHz (Jeol 400 MHz spectrometer with SuperCOOL Probe) (2019-10-07)

https://doi.org/10.7910/DVN/NIHKML, Harvard Dataverse, V1

Chemical Information

molecular Image
InChI InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3
SMILES CC1=CC=C(C(C)C)C=C1
InChI Key HFPZCAJZSCWRBC-UHFFFAOYSA-N
Molecular Formula C10H14
Exact Mass 134.220 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p33.s220.d1225
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1225
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataPublished 2023-12-21T14:26:13.000000Z
Related Molecule
  • 1-methyl-4-propan-2-ylbenzene
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : CHLOROFORM-D

    acquisition nucleus : ['13C']

    NMR spectrum by dimensionality : 1

    NMR probe : 3448

    Temperature : 298.15 K

    magnetic field strength : 9.389766 Tesla

    number of scans : 1024 scans

    nuclear magnetic resonance pulse sequence : carbon.jxp

    Spectral Width : 314.0070760448474

    number of data points : 65536 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    CHEBI:28768 chebi
    LMPR0102090014 lipidmaps
    MML rcsb_pdb
    CHEMBL442915 chembl
    1143 surechembl
    7463 pubchem
    1G1C8T1N7Q fdasrs
    PD076332 probes_and_drugs
    PIWBIK CCDC
    175882 brenda
    227518 brenda
    71405 brenda
    HMDB0005805 hmdb
    433148 bindingdb
    Molport-003-929-568 molport
    The data in this table is sourced from UniChem at EBI.