Dataset

ethyl (E)-but-2-enoate[1]

This dataset contains NMR spectra obtained for the sample containing ethyl (E)-but-2-enoate

Chemical Information

molecular Image

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

ethyl (E)-but-2-enoate[1]HTML

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Metadata Information

Field	Value
DOI	10.57992/nmrxiv.p141.s1385.d6097
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D6097
Version
Author
Maintainer
Language	english
MetadataPublished	2025-09-26T13:37:35.000000Z
Related Molecule

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H'] NMR spectrum by dimensionality : 1 NMR probe : 5 mm BBI 1H-BB-D Z-GRD LTB Z5542/0003 Temperature : 298 K magnetic field strength : 11.746350800110099 Tesla number of scans : 32 scans nuclear magnetic resonance pulse sequence : zg30 Spectral Width : 9.39601307509345 number of data points : 16384 points relaxation time measurement : 1.5 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.