Dataset

MethylTiglate_20mg_Acetone[MTiglate_18030u_600u_Acetone_20250708_qH_rg32aq8rd12_ns4-1-1.jdf]

Chemical Information

InChI	InChI=1S/C6H10O2/c1-4-5(2)6(7)8-3/h4H,1-3H3/b5-4+
SMILES	C/C=C(\C)C(=O)OC
InChI Key	YYJWBYNQJLBIGS-SNAWJCMRSA-N

Data and Resources

• MethylTiglate_20mg_Acetone[MTiglate_18030u_600u...HTML
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• 1h-nuclear-magnetic...

Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p173.s1946.d8345
License URL
Source	https://nmrxiv.org/D8345
Version
Author	Rebollar-Ramos, Daniela; Oz, Aysegul Caskurlu; Harris, Guy H.; McAlpine, James B.; Chen, Shao-Nong; Pauli, Guido F.
Maintainer
Language	english
MetadataPublished	2026-05-26T14:21:46.000000Z
Related Molecule

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : ACETONE-D6 acquisition nucleus : ['1H'] NMR spectrum by dimensionality : 1 NMR probe : 2803 Temperature : 298.15 K magnetic field strength : 14.086974412271225 Tesla number of scans : 4 scans nuclear magnetic resonance pulse sequence : single_pulse_dec Spectral Width : 18.77589405808147 number of data points : 89968 points relaxation time measurement : 12 seconds

Data-Source Molecule ID	Data-Source
CHEBI:185318	chebi
CHEMBL55121	chembl
434314	surechembl
5323652	pubchem
7B33DP4YUM	fdasrs
DTXSID30878830	comptox
Molport-003-960-193	molport
The data in this table is sourced from UniChem at EBI.