Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C8H6O3/c9-5-2-1-3-7-8(5)6(10)4-11-7/h1-3,9H,4H2
SMILES O=C1COc2c1c(O)ccc2
InChI Key ILIRETRCSDBASX-UHFFFAOYSA-N
Molecular Formula C8H6O3
Exact Mass 150.131 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ILIRETRCSDBASX-UHFFFAOYSA-N/CHMO0000630
License URL
Source https://www.chemotion-repository.net/inchikey/ILIRETRCSDBASX-UHFFFAOYSA-N/CHMO0000630
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-30
Related Molecule
  • 4-hydroxy-1-benzofuran-3-one
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    SCHEMBL1137861 SureChEMBL
    17390614 PubChem: Thomson Pharma
    11949510 PubChem
    J2.696.324I Nikkaji
    ZINC000036520054 ZINC
    The data in this table is sourced from UniChem at EBI.