Dataset

infrared absorption spectroscopy (IR)

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

Chemical Info

molecular Image
InChI InChI=1S/C18H18O/c1-13(19)18-12-16-7-6-14-2-4-15(5-3-14)8-10-17(18)11-9-16/h2-5,9,11-12H,6-8,10H2,1H3
SMILES CC(=O)c1cc2CCc3ccc(CCc1cc2)cc3
InChI Key BMIQCMMQLWBYIU-UHFFFAOYSA-N
Molecular Formula C18H18O
Exact Mass 250.335 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/BMIQCMMQLWBYIU-UHFFFAOYSA-N/CHMO0000630.1
License URL
Source https://www.chemotion-repository.net/inchikey/BMIQCMMQLWBYIU-UHFFFAOYSA-N/CHMO0000630.1
Version
Author Patrick Kern
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T03:50:55.783748
MetadataModified 2024-09-08T03:50:55.783753
MetadataPublished 2024-06-05
Field Value
Measurement Technique infrared absorption spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
PICNUK CCDC
ZINC000003123047 ZINC
J1.060.350A Nikkaji
MCULE-4887082613 Mcule
16156828 PubChem: Thomson Pharma
3506592 PubChem
SCHEMBL2440685 SureChEMBL
1079965 eMolecules
The data in this table is sourced from UniChem at EBI.