Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

molecular Image
InChI InChI=1S/C12H14/c1-5-10-6-8-11(9-7-10)12(2,3)4/h1,6-9H,2-4H3
SMILES C#Cc1ccc(cc1)C(C)(C)C
InChI Key ZSYQVVKVKBVHIL-UHFFFAOYSA-N
Molecular Formula C12H14
Exact Mass 158.240 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ZSYQVVKVKBVHIL-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/ZSYQVVKVKBVHIL-UHFFFAOYSA-N/CHMO0000595
Version
Author Grace Hunt
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-07-16
Related Molecule
  • 1-tert-butyl-4-ethynylbenzene
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : GH_772-38-3_CDCl3_3

    Date : 20240701

    Start time : 22.36 h

    Label : GEH-53

    ID : 118704

    Solvent : chloroform-D1 (CDCl3)

    Temperature : 298.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : AVIII300

    Data-Source Molecule ID Data-Source
    523960 eMolecules
    772-38-3 ACToR
    16032473 PubChem: Thomson Pharma
    DTXSID80373825 EPA CompTox Dashboard
    ZINC000002556435 ZINC
    CB8397504 ChemicalBook
    2757302 PubChem
    SCHEMBL165547 SureChEMBL
    J1.104.788B Nikkaji
    The data in this table is sourced from UniChem at EBI.