Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Info

InChI	InChI=1S/C4H4O2/c1-3-4(5)6-2/h1H,2H3
SMILES	COC(=O)C#C
InChI Key	IMAKHNTVDGLIRY-UHFFFAOYSA-N
Exact Mass	84.073 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/IMAKHNTVDGLIRY-UHFFFAOYSA-N/CHMO0000593
License URL
Source	https://www.chemotion-repository.net/inchikey/IMAKHNTVDGLIRY-UHFFFAOYSA-N/CHMO0000593
Version
Author	Jana Barylko
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:14:59.670852
MetadataModified	2024-09-23T09:25:34.175103
MetadataPublished	2024-07-17

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	temperature : 300.0 K PULPROG : zg30 number of scans : 16 scans title : JBA-CCP-1023 date : 20240208 starting time : 2.11 h instrument : spect label : JBA-2 id : 118706 Solvent : chloroform-D1 (CDCl3) temperature : 300.0 K PULPROG : zg30 number of scans : 16 scans title : JBA-CCP-1023 date : 20240207 starting time : 18.02 h instrument : spect label : JBA-2 id : 118706 Solvent : DMSO

Data-Source Molecule ID	Data-Source
922-67-8	ACToR
14769234	PubChem: Thomson Pharma
484374	eMolecules
10015903	NMRShiftDB
MolPort-000-146-149	MolPort
SCHEMBL534	SureChEMBL
13536	PubChem
T88NXO102K	FDA SRS
CB3155439	ChemicalBook
CHEMBL4086262	ChEMBL
DTXSID60238923	EPA CompTox Dashboard
ZINC000001564788	ZINC
J87.385C	Nikkaji
MCULE-5108326717	Mcule
The data in this table is sourced from UniChem at EBI.