Dataset

Jena_623-70-1_light.deptq

Chemical Info

InChI	InChI=1S/C6H10O2/c1-3-5-6(7)8-4-2/h3,5H,4H2,1-2H3/b5-3+
SMILES	C/C=C/C(=O)OCC
InChI Key	ZFDIRQKJPRINOQ-HWKANZROSA-N
Molecular Formula	C6H10O2
Exact Mass	114.140 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p15.s82.d488
License URL
Source	https://nmrxiv.org/D488
Version
Author	Nils Schloerer
Maintainer
Language	english
MetadataCreated	2024-04-22T16:47:49.690837
MetadataModified	2025-02-03T16:19:34.772657
MetadataPublished	2022-11-11 07:50:07

Field	Value
Measurement Technique	deptq
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : 13C NMR spectrum by dimensionality : 1 NMR probe : 5 mm TBI 1H/31P/D-BB Z-GRD Z8704/0003 Temperature : 298 K magnetic field strength : 14.09365155611028 Tesla number of scans : 512 scans nuclear magnetic resonance pulse sequence : deptqgpsp Spectral Width : 197.184508831829 number of data points : 23 points relaxation time measurement : 3.5 seconds

Data-Source Molecule ID	Data-Source
ZINC000001680395	ZINC
DTXSID5057591	EPA CompTox Dashboard
173393	ChEBI
CB2241197	ChemicalBook
J43.537F	Nikkaji
CHEMBL3273403	ChEMBL
J161.352I	Nikkaji
CB5241198	ChemicalBook
481582	eMolecules
99YUC7A1X1	FDA SRS
623-70-1	ACToR
16901602	PubChem: Thomson Pharma
10544-63-5	ACToR
429065	PubChem
SCHEMBL24483	SureChEMBL
10015845	NMRShiftDB
The data in this table is sourced from UniChem at EBI.