Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C12H16O2/c1-8-5-6-10(12(2,3)4)11(14)9(8)7-13/h5-7,14H,1-4H3
SMILES O=Cc1c(C)ccc(c1O)C(C)(C)C
InChI Key YAGXJTGFNACZEO-UHFFFAOYSA-N
Molecular Formula C12H16O2
Exact Mass 192.254 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/YAGXJTGFNACZEO-UHFFFAOYSA-N/CHMO0000630
License URL
Source https://www.chemotion-repository.net/inchikey/YAGXJTGFNACZEO-UHFFFAOYSA-N/CHMO0000630
Version
Author Sylvia Vanderheiden-Schroen
Maintainer Chemotion Repository
Language english
MetadataPublished 2022-06-06
Related Molecule
  • 3-tert-butyl-2-hydroxy-6-methylbenzaldehyde
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    57421452 PubChem
    ZINC000083815131 ZINC
    DTXSID10726305 EPA CompTox Dashboard
    SCHEMBL311508 SureChEMBL
    The data in this table is sourced from UniChem at EBI.