Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C12H12O4/c1-7-4-9-10(15-3)5-8(14-2)6-11(9)16-12(7)13/h4-6H,1-3H3
SMILES COc1cc(OC)cc2c1cc(C)c(=O)o2
InChI Key NFPBQSQJIOWFBM-UHFFFAOYSA-N
Molecular Formula C12H12O4
Exact Mass 220.221 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/NFPBQSQJIOWFBM-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/NFPBQSQJIOWFBM-UHFFFAOYSA-N/IR
Version
Author Stefan Bräse
Maintainer Chemotion Repository
Language english
MetadataPublished 2019-06-27
Related Molecule
  • 5,7-dimethoxy-3-methylchromen-2-one
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    13166823 pubchem
    The data in this table is sourced from UniChem at EBI.