Dataset

Ethyl cinnamate, 103-36-6.1d

Chemical Info

InChI	InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+
SMILES	CCOC(=O)/C=C/C1=CC=CC=C1
InChI Key	KBEBGUQPQBELIU-CMDGGOBGSA-N
Molecular Formula	C11H12O2
Exact Mass	176.210 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p12.s75.d434
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D434
Version
Author	Mohr J, Porwal D, Chatterjee I, Oestreich M.
Maintainer
Language	english
MetadataCreated	2024-04-22T16:47:23.699200
MetadataModified	2024-09-23T09:35:45.587843
MetadataPublished	2022-11-09 09:57:24

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 PATXI 1H/19F/D-13C/15N Z-GRD Z129262/0001 Temperature : 298.0001 K magnetic field strength : 16.444609318674203 Tesla number of scans : 16 scans nuclear magnetic resonance pulse sequence : zg30 Spectral Width : 12.0220202418855 number of data points : 5 points relaxation time measurement : 1.2 seconds

Data-Source Molecule ID	Data-Source
637758	PubChem
PD158441	ProbesDrugs
C023P3M5JJ	FDA SRS
15219600	PubChem: Thomson Pharma
4192-77-2	ACToR
103-36-6	ACToR
SCHEMBL112445	SureChEMBL
BIDMOQ	CCDC
J2.849E	Nikkaji
10025085	NMRShiftDB
J45.977A	Nikkaji
10009219	NMRShiftDB
HY-Y0121	MedChemExpress
ZINC000012358720	ZINC
4895	ChEBI
CB04796895	ChemicalBook
107401	Brenda
140064	Brenda
CB9226049	ChemicalBook
C06359	KEGG Ligand
CHEMBL318196	ChEMBL
478796	eMolecules
The data in this table is sourced from UniChem at EBI.