Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C14H16O3/c1-7(2)12-10-5-9(4)14(16)17-13(10)8(3)6-11(12)15/h5-7,15H,1-4H3
SMILES Cc1cc2c(oc1=O)c(C)cc(c2C(C)C)O
InChI Key VAOZKYYIOZFKKZ-UHFFFAOYSA-N
Molecular Formula C14H16O3
Exact Mass 232.275 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/VAOZKYYIOZFKKZ-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/VAOZKYYIOZFKKZ-UHFFFAOYSA-N/IR
Version
Author Yu-Chieh Huang
Maintainer Chemotion Repository
Language english
MetadataPublished 2019-06-27
Related Molecule
  • 6-hydroxy-3,8-dimethyl-5-propan-2-ylchromen-2-one
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    15948778 PubChem: Thomson Pharma
    2353 NMRShiftDB
    636576 PubChem
    ZINC000014485616 ZINC
    CHEMBL3409091 ChEMBL
    J1.812.747D Nikkaji
    The data in this table is sourced from UniChem at EBI.