Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

molecular Image
InChI InChI=1S/C18H18O4/c1-21-17(19)15-9-5-13(6-10-15)3-4-14-7-11-16(12-8-14)18(20)22-2/h5-12H,3-4H2,1-2H3
SMILES COC(=O)c1ccc(cc1)CCc1ccc(cc1)C(=O)OC
InChI Key VCKIQSATAZPKJV-UHFFFAOYSA-N
Molecular Formula C18H18O4
Exact Mass 298.333 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/VCKIQSATAZPKJV-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/VCKIQSATAZPKJV-UHFFFAOYSA-N/CHMO0000595
Version
Author Sylvain Grosjean
Maintainer Chemotion Repository
Language english
MetadataPublished 2020-06-15
Related Molecule
  • methyl 4-[2-(4-methoxycarbonylphenyl)ethyl]benzoate
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    15719068 PubChem: Thomson Pharma
    10912474 eMolecules
    ZINC000000391494 ZINC
    J802.815J Nikkaji
    DUWPIW CCDC
    MCULE-3835974056 Mcule
    DTXSID00343621 EPA CompTox Dashboard
    590963 PubChem
    SCHEMBL70185 SureChEMBL
    The data in this table is sourced from UniChem at EBI.