Dataset

infrared absorption spectroscopy (IR)

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

Chemical Info

molecular Image
InChI InChI=1S/C12H14O4/c1-3-16-12(14)7-5-9-4-6-11(15-2)10(13)8-9/h4-8,13H,3H2,1-2H3/b7-5+
SMILES CCOC(=O)/C=C/c1ccc(c(c1)O)OC
InChI Key ONOCGKVKAPMGRX-FNORWQNLSA-N
Molecular Formula C12H14O4
Exact Mass 222.237 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ONOCGKVKAPMGRX-FNORWQNLSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/ONOCGKVKAPMGRX-FNORWQNLSA-N/IR
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-06T23:30:42.529585
MetadataModified 2024-09-07T12:42:27.309174
MetadataPublished 2014-05-27
Field Value
Measurement Technique infrared absorption spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
21080040 PubChem
CB32546444 ChemicalBook
ZINC000095933260 ZINC
SCHEMBL4436392 SureChEMBL
85094224 PubChem: Thomson Pharma
70051353 NMRShiftDB
The data in this table is sourced from UniChem at EBI.