Dataset

infrared absorption spectroscopy (IR)

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

Chemical Info

molecular Image
InChI InChI=1S/C14H16O3/c1-7(2)12-10-5-9(4)14(16)17-13(10)8(3)6-11(12)15/h5-7,15H,1-4H3
SMILES Cc1cc2c(oc1=O)c(C)cc(c2C(C)C)O
InChI Key VAOZKYYIOZFKKZ-UHFFFAOYSA-N
Molecular Formula C14H16O3
Exact Mass 232.275 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/VAOZKYYIOZFKKZ-UHFFFAOYSA-N/IR
License URL
Source https://www.chemotion-repository.net/inchikey/VAOZKYYIOZFKKZ-UHFFFAOYSA-N/IR
Version
Author Yu-Chieh Huang
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T01:22:05.241123
MetadataModified 2024-09-07T15:30:09.816398
MetadataPublished 2019-06-27
Field Value
Measurement Technique infrared absorption spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
15948778 PubChem: Thomson Pharma
2353 NMRShiftDB
636576 PubChem
ZINC000014485616 ZINC
CHEMBL3409091 ChEMBL
J1.812.747D Nikkaji
The data in this table is sourced from UniChem at EBI.