Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C9H10O2/c1-6-3-4-7(2)9(11)8(6)5-10/h3-5,11H,1-2H3
SMILES O=Cc1c(C)ccc(c1O)C
InChI Key WTHUWXPBPNTSHJ-UHFFFAOYSA-N
Molecular Formula C9H10O2
Exact Mass 150.175 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/WTHUWXPBPNTSHJ-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/WTHUWXPBPNTSHJ-UHFFFAOYSA-N/IR
Version
Author Stefan Bräse
Maintainer Chemotion Repository
Language english
MetadataPublished 2019-06-27
Related Molecule
  • 2-hydroxy-3,6-dimethylbenzaldehyde
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CB41010273 ChemicalBook
    J1.259.680D Nikkaji
    819297 PubChem
    DTXSID10356060 EPA CompTox Dashboard
    ZINC000000334847 ZINC
    16154095 PubChem: Thomson Pharma
    SCHEMBL3966986 SureChEMBL
    978395 eMolecules
    The data in this table is sourced from UniChem at EBI.