Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Information

InChI	InChI=1S/C12H14O6/c13-5-7-17-11(15)9-1-2-10(4-3-9)12(16)18-8-6-14/h1-4,13-14H,5-8H2
SMILES	OCCOC(=O)c1ccc(cc1)C(=O)OCCO
InChI Key	QPKOBORKPHRBPS-UHFFFAOYSA-N
Exact Mass	254.236 g/mol

Data and Resources

• 1H nuclear magnetic resonance spectroscopy (1H NMR)HTML
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• chmo0000593

Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/QPKOBORKPHRBPS-UHFFFAOYSA-N/CHMO0000593.2
License URL
Source	https://www.chemotion-repository.net/inchikey/QPKOBORKPHRBPS-UHFFFAOYSA-N/CHMO0000593.2
Version
Author	Sonja Herres-Pawlis
Maintainer	Chemotion Repository
Language	english
MetadataPublished	2025-10-28
Related Molecule

Field	Value
Measurement Technique	CHMO:0000593
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEBI:231672	chebi
C8X	rcsb_pdb
26378	surechembl
13739	pubchem
J61IL5R964	fdasrs
HETPAL	CCDC
198501	brenda
209018	brenda
213956	brenda
278081	brenda
278083	brenda
278084	brenda
81692	brenda
C8X - Ideal conformer	pdbe
HMDB0249245	hmdb
Molport-003-933-871	molport
The data in this table is sourced from UniChem at EBI.