Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Information

molecular Image
InChI InChI=1S/C13H19BO2/c1-10-6-8-11(9-7-10)14-15-12(2,3)13(4,5)16-14/h6-9H,1-5H3
SMILES Cc1ccc(cc1)B1OC(C(O1)(C)C)(C)C
InChI Key GKSSEDDAXXEPCP-UHFFFAOYSA-N
Exact Mass 218.100 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/GKSSEDDAXXEPCP-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/GKSSEDDAXXEPCP-UHFFFAOYSA-N/CHMO0000593
Version
Author Stefan Bräse
Maintainer Chemotion Repository
Language english
MetadataPublished 2026-04-10
Related Molecule
  • 4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    date : 2026-04-08

    starting time : 12:44:06 UTC

    creator : Sylvia Vanderheiden-Schroen

    Solvent : CDCl3

    temperature : 297.997312323623 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : Avance NEO 400

    Name : TopSpin

    date : 2026-04-08

    starting time : 13:53:57 UTC

    creator : Sylvia Vanderheiden-Schroen

    Solvent : DMSO

    temperature : 298.000935352197 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    64653 surechembl
    2774016 pubchem
    HOTKIL CCDC
    DTXSID90378841 comptox
    Molport-000-158-615 molport
    The data in this table is sourced from UniChem at EBI.