Dataset

PSP.1d

Chemical Info

InChI	InChI=1S/C12H12O5/c1-2-11(14)16-7-8-17-12(15)9-5-3-4-6-10(9)13/h2-6,13H,1,7-8H2
SMILES	C=CC(=O)OCCOC(=O)C1=CC=CC=C1O
InChI Key	PHYRSPFFFIPRNC-UHFFFAOYSA-N
Molecular Formula	C12H12O5
Exact Mass	236.220 g/mol

Data and Resources

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Metadata Information

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p9.s54.d216
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D216
Version
Author
Maintainer
Language	english
MetadataCreated	2024-04-22T16:28:07.858124
MetadataModified	2024-09-23T09:33:58.134703
MetadataPublished	2022-10-28 13:22:44

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : THF acquisition nucleus : ['13C'] NMR spectrum by dimensionality : 1 NMR probe : Z114607_0125 (PA BBO 600S3 BBF-H-D-05 Z SP) Temperature : 298.1504 K magnetic field strength : 14.092007892665164 Tesla number of scans : 128 scans nuclear magnetic resonance pulse sequence : zgpg30 Spectral Width : 238.920180722339 number of data points : 18 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
22263454	PubChem
SCHEMBL961565	SureChEMBL
DTXSID30624051	EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.