Dataset

infrared absorption spectroscopy (IR)

dataset for infrared absorption spectroscopy (IR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C13H14O3/c1-13(2)7-6-9-8-10(12(14)15-3)4-5-11(9)16-13/h4-8H,1-3H3
SMILES COC(=O)c1ccc2c(c1)C=CC(O2)(C)C
InChI Key BVQOOKUOYKXECX-UHFFFAOYSA-N
Molecular Formula C13H14O3
Exact Mass 218.248 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/BVQOOKUOYKXECX-UHFFFAOYSA-N/CHMO0000630
License URL
Source https://www.chemotion-repository.net/inchikey/BVQOOKUOYKXECX-UHFFFAOYSA-N/CHMO0000630
Version
Author Nicole Volz
Maintainer Chemotion Repository
Language english
MetadataCreated 2025-01-29T10:46:50.010134
MetadataModified 2025-01-29T16:39:16.477326
MetadataPublished 2024-11-26
Related Molecule
Field Value
Measurement Technique infrared absorption spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
5316881 PubChem
85155564 PubChem: Thomson Pharma
60070617 NMRShiftDB
ZINC000015119468 ZINC
SCHEMBL11398330 SureChEMBL
CHEMBL489132 ChEMBL
DTXSID60415712 EPA CompTox Dashboard
J1.006.316G Nikkaji
The data in this table is sourced from UniChem at EBI.