Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C16H14/c1-13-10-14(2)12-16(11-13)9-8-15-6-4-3-5-7-15/h3-7,10-12H,1-2H3
SMILES Cc1cc(C)cc(c1)C#Cc1ccccc1
InChI Key KDDQGNDTXHTIEZ-UHFFFAOYSA-N
Exact Mass 206.282 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/KDDQGNDTXHTIEZ-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/KDDQGNDTXHTIEZ-UHFFFAOYSA-N/CHMO0000595
Version
Author Stefan Bräse
Maintainer Chemotion Repository
Language english
MetadataPublished 2026-02-03
Related Molecule
  • 1,3-dimethyl-5-(2-phenylethynyl)benzene
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Date : 2023-12-19

    Start time : 01:32:11 UTC

    Creator : Aleksandra Vranic

    Label : AVC-661

    ID : 341516

    Solvent : CDCl3

    Temperature : 297.999 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : Avance NEO

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    15317761 pubchem
    Molport-005-939-488 molport
    The data in this table is sourced from UniChem at EBI.