Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H 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/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/KDDQGNDTXHTIEZ-UHFFFAOYSA-N/CHMO0000593
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 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    Date : 2023-11-30

    Starting time : 12:15:55 UTC

    Creator : Aleksandra Vranic

    label : AVC-320

    id : 137000

    Solvent used for referencing : CDCl3

    temperature : 297.9943 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : Avance NEO

    Name : TopSpin

    Version : 4.0.7

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