Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C11H12O4/c1-14-10-5-3-8(7-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3/b6-4+
SMILES COC(=O)/C=C/c1ccc(c(c1)O)OC
InChI Key JTLOUXXZZFFBBW-GQCTYLIASA-N
Molecular Formula C11H12O4
Exact Mass 208.211 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/JTLOUXXZZFFBBW-GQCTYLIASA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/JTLOUXXZZFFBBW-GQCTYLIASA-N/IR
Version
Author Yu-Chieh Huang
Maintainer Chemotion Repository
Language english
MetadataPublished 2019-06-27
Related Molecule
  • methyl (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    SCHEMBL8320184 SureChEMBL
    196483 Brenda
    ZINC000006018515 ZINC
    14011 Brenda
    16980-82-8 ACToR
    6439893 PubChem
    27522128 eMolecules
    CHEMBL16923 ChEMBL
    J1.677.512F Nikkaji
    CB52546529 ChemicalBook
    J1.536.602H Nikkaji
    The data in this table is sourced from UniChem at EBI.