Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Info

InChI	InChI=1S/C12H12O5/c1-7(13)12-10(16-8(2)14)5-4-6-11(12)17-9(3)15/h4-6H,1-3H3
SMILES	CC(=O)c1c(cccc1OC(=O)C)OC(=O)C
InChI Key	BQSKGNHSFVZDGZ-UHFFFAOYSA-N
Exact Mass	236.221 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/BQSKGNHSFVZDGZ-UHFFFAOYSA-N/CHMO0000593
License URL
Source	https://www.chemotion-repository.net/inchikey/BQSKGNHSFVZDGZ-UHFFFAOYSA-N/CHMO0000593
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:12:07.724451
MetadataModified	2024-09-23T09:22:33.103776
MetadataPublished	2024-03-21

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	temperature : 300.0 K PULPROG : zg30 number of scans : 16 scans title : SG-V4086 (4-10) date : 20240124 starting time : 16.45 h instrument : spect label : SG-3494 id : 291735 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
14938347	PubChem
SCHEMBL11386633	SureChEMBL
DTXSID70565752	EPA CompTox Dashboard
J1.683.089E	Nikkaji
The data in this table is sourced from UniChem at EBI.