Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C14H10O2/c15-9-11-1-5-13(6-2-11)14-7-3-12(10-16)4-8-14/h1-10H
SMILES O=Cc1ccc(cc1)c1ccc(cc1)C=O
InChI Key FEHLIYXNTWAEBQ-UHFFFAOYSA-N
Molecular Formula C14H10O2
Exact Mass 210.228 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/FEHLIYXNTWAEBQ-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/FEHLIYXNTWAEBQ-UHFFFAOYSA-N/IR
Version
Author Yu-Chieh Huang
Maintainer Chemotion Repository
Language english
MetadataPublished 2019-06-27
Related Molecule
  • 4-(4-formylphenyl)benzaldehyde
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    J79.021D Nikkaji
    MCULE-3242332394 Mcule
    PAHVAZ CCDC
    ZINC000002041311 ZINC
    DTXSID60216206 EPA CompTox Dashboard
    CB2141118 ChemicalBook
    14769946 PubChem: Thomson Pharma
    66-98-8 ACToR
    SCHEMBL976904 SureChEMBL
    6200 PubChem
    10169163 eMolecules
    The data in this table is sourced from UniChem at EBI.