Dataset

sample2[3]

Chemical Information

InChI	InChI=1S/C6H10O2/c1-2-3-7-4-6-5-8-6/h2,6H,1,3-5H2
SMILES	C=CCOCC1CO1
InChI Key	LSWYGACWGAICNM-UHFFFAOYSA-N

Data and Resources

• sample2[3]HTML
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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p133.s1361.d5998
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D5998
Version
Author
Maintainer
Language	english
MetadataPublished	2025-09-20T19:34:11.000000Z
Related Molecule

Field	Value
Measurement Technique
Measurement Variables	NMR solvent : acquisition nucleus : NMR spectrum by dimensionality : NMR probe : Temperature : K magnetic field strength : Tesla number of scans : scans nuclear magnetic resonance pulse sequence : Spectral Width : number of data points : points relaxation time measurement : seconds

Data-Source Molecule ID	Data-Source
25639-25-2	ACToR
106-92-3	ACToR
SCHEMBL15162	SureChEMBL
15146466	PubChem: Thomson Pharma
7838	PubChem
476256	eMolecules
75667	NMRShiftDB
SCHEMBL19028062	SureChEMBL
CB3852688	ChemicalBook
CHEMBL1528174	ChEMBL
J34.520B	Nikkaji
HMDB0248167	Human Metabolome Database
HDC0791894	FDA SRS
DTXSID9039232	EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.