Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C12H16O2/c1-8-5-6-10(12(2,3)4)11(14)9(8)7-13/h5-7,14H,1-4H3
SMILES O=Cc1c(C)ccc(c1O)C(C)(C)C
InChI Key YAGXJTGFNACZEO-UHFFFAOYSA-N
Molecular Formula C12H16O2
Exact Mass 192.254 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/YAGXJTGFNACZEO-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/YAGXJTGFNACZEO-UHFFFAOYSA-N/CHMO0000593
Version
Author Sylvia Vanderheiden-Schroen
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T06:45:26.394495
MetadataModified 2024-09-07T22:19:18.281984
MetadataPublished 2022-06-06
Related Molecule
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
57421452 PubChem
ZINC000083815131 ZINC
DTXSID10726305 EPA CompTox Dashboard
SCHEMBL311508 SureChEMBL
The data in this table is sourced from UniChem at EBI.