Dataset

13C nuclear magnetic resonance spectroscopy (13C 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/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/BQSKGNHSFVZDGZ-UHFFFAOYSA-N/CHMO0000595
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T03:12:01.998885
MetadataModified	2024-09-23T09:22:32.050974
MetadataPublished	2024-03-21

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Temperature : 300.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : SG-V4086 (4-10) Date : 20240124 Start time : 22.06 h Instrument : spect Label : SG-3494 ID : 291735 Solvent : chloroform-D1 (CDCl3)

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