Dataset

623-70-1.c13

Chemical Info

InChI	InChI=1S/C6H10O2/c1-3-5-6(7)8-4-2/h3,5H,4H2,1-2H3
SMILES	CC=CC(=O)OCC
InChI Key	ZFDIRQKJPRINOQ-UHFFFAOYSA-N
Molecular Formula	C6H10O2
Exact Mass	114.140 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.p10.s63.d307
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D307
Version
Author
Maintainer
Language	english
MetadataCreated	2024-04-22T16:41:04.151306
MetadataModified	2024-09-23T09:35:09.460999
MetadataPublished	2022-10-28 13:30:58

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['13C'] NMR spectrum by dimensionality : 1 NMR probe : 5 mm BBI 1H-BB-D Z-GRD LTB Z5542/0003 Temperature : 298 K magnetic field strength : 11.743848685759856 Tesla number of scans : 3072 scans nuclear magnetic resonance pulse sequence : zgdc30 Spectral Width : 194.879009015822 number of data points : 65536 points relaxation time measurement : 2.5 seconds

Data-Source Molecule ID	Data-Source
12191	PubChem
30520840	eMolecules
DTXSID8065119	EPA CompTox Dashboard
MCULE-1904771513	Mcule
The data in this table is sourced from UniChem at EBI.