Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C8H17N/c1-7(9)8-5-3-2-4-6-8/h7-8H,2-6,9H2,1H3/t7-/m0/s1
SMILES C[C@@H](C1CCCCC1)N
InChI Key XBWOPGDJMAJJDG-ZETCQYMHSA-N
Molecular Formula C8H17N
Exact Mass 127.227 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XBWOPGDJMAJJDG-ZETCQYMHSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/XBWOPGDJMAJJDG-ZETCQYMHSA-N/IR
Version
Author Yu-Chieh Huang
Maintainer Chemotion Repository
Language english
MetadataPublished 2019-06-27
Related Molecule
  • (1S)-1-cyclohexylethanamine
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    15511046 PubChem: Thomson Pharma
    5325951 PubChem
    SCHEMBL55861 SureChEMBL
    25685869 eMolecules
    ZINC000000901368 ZINC
    J58.885G Nikkaji
    CB8705716 ChemicalBook
    50028637 BindingDB
    CHEMBL19424 ChEMBL
    The data in this table is sourced from UniChem at EBI.