Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

InChI	InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)
SMILES	Cc1cccc(c1)C(=O)O
InChI Key	GPSDUZXPYCFOSQ-UHFFFAOYSA-N
Molecular Formula	C8H8O2
Exact Mass	136.148 g/mol

Data and Resources

• 13C nuclear magnetic resonance spectroscopy (13C NMR)HTML
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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/GPSDUZXPYCFOSQ-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/GPSDUZXPYCFOSQ-UHFFFAOYSA-N/CHMO0000595
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataPublished	2025-08-24
Related Molecule

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Date : 2025-08-15 Start time : 11:47:57 UTC Creator : Simone Gräßle Label : CCP-3737 ID : 382632 Solvent : DMSO Temperature : 297.998869327638 K K Puls programme : zgpg30 Number of scans : 1024 Instrument : Avance NEO 400 Name : TopSpin

Data-Source Molecule ID	Data-Source
CHEBI:10589	chebi
OVV	rcsb_pdb
CHEMBL67450	chembl
14406	surechembl
29382709	surechembl
7418	pubchem
1UA7K8EEXT	fdasrs
ZZZKWI	CCDC
12350	brenda
170371	brenda
189653	brenda
32281	brenda
93991	brenda
95892	brenda
HMDB0062810	hmdb
50983326	bindingdb
50983336	bindingdb
Molport-000-871-579	molport
The data in this table is sourced from UniChem at EBI.