Dataset

p-Cymene 400 MHz in CDCl3 NMR data.2d

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.d1221
License URL https://creativecommons.org/publicdomain/zero/1.0/legalcode
Source https://nmrxiv.org/D1221
Version
Author Bisson J, McAlpine JB, Friesen JB, Chen SN, Graham J, Pauli GF.
Maintainer
Language english
MetadataPublished 2023-12-21 14:26:13
Related Molecule
  • 1-methyl-4-propan-2-ylbenzene
    • Field Value
    Measurement Technique 2d
    Measurement Variables
    NMR solvent : CHLOROFORM-D

    acquisition nucleus : 1H , 1H

    NMR spectrum by dimensionality : 2

    NMR probe : 3448

    Temperature : 298.15 K

    irradiation frequency : 399.79256015247455 MHz , 399.79256015247455 MHz

    magnetic field strength : 9.389766 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : cosy.jxp

    Spectral Width : 18.790279460272032 , 15.001571319128061

    number of data points : 1280 points

    relaxation time measurement : 4 seconds

    Data-Source Molecule ID Data-Source
    7463 PubChem
    PD076332 ProbesDrugs
    1G1C8T1N7Q FDA SRS
    14793787 PubChem: Thomson Pharma
    4939-75-7 ACToR
    25155-15-1 ACToR
    99-87-6 ACToR
    495775 eMolecules
    SCHEMBL1143 SureChEMBL
    10008802 NMRShiftDB
    CB9262508 ChemicalBook
    28768 Rhea
    248165 BindingDB
    HMDB0005805 Human Metabolome Database
    71405 Brenda
    175882 Brenda
    MTBLC28768 Metabolights
    LMPR0102090014 LipidMaps
    MCULE-1794861612 Mcule
    J11.621A Nikkaji
    4-CYMENE rxnorm
    ZINC000000968246 ZINC
    PIWBIK CCDC
    DTXSID3026645 EPA CompTox Dashboard
    MML PDBe
    CHEMBL442915 ChEMBL
    28768 ChEBI
    C06575 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.