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/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3
SMILES COc1ccc(cc1)C(=O)C
InChI Key NTPLXRHDUXRPNE-UHFFFAOYSA-N
Exact Mass 150.174 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/NTPLXRHDUXRPNE-UHFFFAOYSA-N/CHMO0000593.1
License URL
Source https://www.chemotion-repository.net/inchikey/NTPLXRHDUXRPNE-UHFFFAOYSA-N/CHMO0000593.1
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-08T04:31:47.165729
MetadataModified 2024-09-23T09:26:29.348695
MetadataPublished 2024-08-19
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
temperature : 300.0 K

PULPROG : zg30

number of scans : 16 scans

title : SG-CCP-3767

date : 20240815

starting time : 18.05 h

instrument : spect

label : CCP-3586

id : 321772

Solvent : DMSO

temperature : 300.0 K

PULPROG : zg30

number of scans : 16 scans

title : SG-CCP-3767

date : 20240815

starting time : 18.26 h

instrument : spect

label : CCP-3586

id : 321772

Solvent : chloroform-D1 (CDCl3)