Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)

Chemical Information

molecular Image
InChI InChI=1S/C10H12O2/c1-2-5-9(6-3-1)10-11-7-4-8-12-10/h1-3,5-6,10H,4,7-8H2
SMILES C1COC(OC1)c1ccccc1
InChI Key LNEMDIUSUQPKIP-UHFFFAOYSA-N
Molecular Formula C10H12O2
Exact Mass 164.201 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/LNEMDIUSUQPKIP-UHFFFAOYSA-N/CHMO0000630
License URL
Source https://www.chemotion-repository.net/inchikey/LNEMDIUSUQPKIP-UHFFFAOYSA-N/CHMO0000630
Version
Author Vanessa Koch
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-05-21
Related Molecule
  • 2-phenyl-1,3-dioxane
    • Field Value
    Measurement Technique infrared absorption spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    MCULE-4820127628 Mcule
    J111.033K Nikkaji
    ZINC000000368972 ZINC
    DTXSID9061122 EPA CompTox Dashboard
    SCHEMBL733501 SureChEMBL
    772-01-0 ACToR
    16214463 PubChem: Thomson Pharma
    143976-76-5 ACToR
    A70K3QI3S7 FDA SRS
    69874 PubChem
    The data in this table is sourced from UniChem at EBI.