Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C18H16/c1-2-17-13-16-8-7-14-3-5-15(6-4-14)9-11-18(17)12-10-16/h1,3-6,10,12-13H,7-9,11H2
SMILES C#Cc1cc2CCc3ccc(CCc1cc2)cc3
InChI Key GCRYBHUTYSZNKJ-UHFFFAOYSA-N
Molecular Formula C18H16
Exact Mass 232.320 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/GCRYBHUTYSZNKJ-UHFFFAOYSA-N/IR.1
License URL
Source https://www.chemotion-repository.net/inchikey/GCRYBHUTYSZNKJ-UHFFFAOYSA-N/IR.1
Version
Author Yu-Chieh Huang
Maintainer Chemotion Repository
Language english
MetadataPublished 2019-06-27
Related Molecule
  • 5-ethynyltricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    568953 PubChem
    SCHEMBL5273760 SureChEMBL
    CIKBOO CCDC
    J1.057.312B Nikkaji
    20181617 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.