Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C12H10O4/c1-15-9-5-6-10(16-2)12-8(14)4-3-7(13)11(9)12/h3-6H,1-2H3
SMILES COc1ccc(c2c1C(=O)C=CC2=O)OC
InChI Key HXULXWJWZVUESP-UHFFFAOYSA-N
Molecular Formula C12H10O4
Exact Mass 218.205 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/HXULXWJWZVUESP-UHFFFAOYSA-N/IR.1
License URL
Source https://www.chemotion-repository.net/inchikey/HXULXWJWZVUESP-UHFFFAOYSA-N/IR.1
Version
Author Tim Wezeman
Maintainer Chemotion Repository
Language english
MetadataPublished 2014-08-21
Related Molecule
  • 5,8-dimethoxynaphthalene-1,4-dione
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    334361 PubChem
    J122.307K Nikkaji
    DTXSID60319069 EPA CompTox Dashboard
    15013-16-8 ACToR
    CHEMBL5092543 ChEMBL
    15439267 PubChem: Thomson Pharma
    20122461 NMRShiftDB
    SCHEMBL358094 SureChEMBL
    The data in this table is sourced from UniChem at EBI.