Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Info

InChI	InChI=1S/C9H10O3/c1-6-3-8(11)5-9(4-6)12-7(2)10/h3-5,11H,1-2H3
SMILES	CC(=O)Oc1cc(C)cc(c1)O
InChI Key	WNNFOAQKFKIJQP-UHFFFAOYSA-N
Exact Mass	166.174 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/WNNFOAQKFKIJQP-UHFFFAOYSA-N/CHMO0000593
License URL
Source	https://www.chemotion-repository.net/inchikey/WNNFOAQKFKIJQP-UHFFFAOYSA-N/CHMO0000593
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T02:15:02.819151
MetadataModified	2024-09-23T09:21:45.474032
MetadataPublished	2024-01-19

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	temperature : 300.0 K PULPROG : zg30 number of scans : 16 scans title : SG-v4016 (8-15) date : 20231106 starting time : 15.44 h instrument : spect label : SG-3399 id : 281949 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
22722640	PubChem
J152.643J	Nikkaji
SCHEMBL6749439	SureChEMBL
The data in this table is sourced from UniChem at EBI.