Dataset

139557-96-3.c13

Chemical Info

InChI	InChI=1S/C8H9IO2/c1-11-7-2-3-8(9)6(4-7)5-10/h2-4,10H,5H2,1H3
SMILES	COC1=CC(CO)=C(I)C=C1
InChI Key	AYLPYLQTOJCHSH-UHFFFAOYSA-N
Molecular Formula	C8H9IO2
Exact Mass	264.060 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.p1.s1.d1
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D1
Version
Author
Maintainer
Language	english
MetadataCreated	2024-04-22T16:43:31.794814
MetadataModified	2025-02-03T16:15:24.367408
MetadataPublished	2022-10-27 12:43:59
Related Molecule

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 Multinuclear inverse Z-grad Z8255/0040 Temperature : 298 K magnetic field strength : 7.047530271949235 Tesla number of scans : 256 scans nuclear magnetic resonance pulse sequence : zgdc30 Spectral Width : 240.023590140204 number of data points : 16384 points relaxation time measurement : 3 seconds

Data-Source Molecule ID	Data-Source
40132832	NMRShiftDB
J1.820.001E	Nikkaji
16145660	PubChem: Thomson Pharma
SCHEMBL8824014	SureChEMBL
11076301	PubChem
The data in this table is sourced from UniChem at EBI.