Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C13H22OS2/c1-4-5-6-12(9-10(2)14)11(3)13-15-7-8-16-13/h12H,4-9H2,1-3H3
SMILES CCCCC(C(=C1SCCS1)C)CC(=O)C
InChI Key OOWHPIJVOYHULD-UHFFFAOYSA-N
Molecular Formula C13H22OS2
Exact Mass 258.443 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/OOWHPIJVOYHULD-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/OOWHPIJVOYHULD-UHFFFAOYSA-N/IR
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2018-04-28
Related Molecule
  • 4-[1-(1,3-dithiolan-2-ylidene)ethyl]octan-2-one
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    133053737 pubchem
    The data in this table is sourced from UniChem at EBI.