Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C18H18O4/c1-11-9-13(17(19)21-3)5-7-15(11)16-8-6-14(10-12(16)2)18(20)22-4/h5-10H,1-4H3
SMILES COC(=O)c1ccc(c(c1)C)c1ccc(cc1C)C(=O)OC
InChI Key TUPFBJSZMWZFOO-UHFFFAOYSA-N
Molecular Formula C18H18O4
Exact Mass 298.333 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/TUPFBJSZMWZFOO-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/TUPFBJSZMWZFOO-UHFFFAOYSA-N/IR
Version
Author Sylvain Grosjean
Maintainer Chemotion Repository
Language english
MetadataPublished 2014-05-27
Related Molecule
  • methyl 4-(4-methoxycarbonyl-2-methylphenyl)-3-methylbenzoate
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    73427287 PubChem
    SCHEMBL16937873 SureChEMBL
    J1.341.538B Nikkaji
    LOGMOM CCDC
    The data in this table is sourced from UniChem at EBI.