Dataset

Jena_623-70-1_light.proton

Jena_623-70-1_light

Chemical Info

molecular Image
InChI InChI=1S/C6H10O2/c1-3-5-6(7)8-4-2/h3,5H,4H2,1-2H3/b5-3+
SMILES C/C=C/C(=O)OCC
InChI Key ZFDIRQKJPRINOQ-HWKANZROSA-N
Molecular Formula C6H10O2
Exact Mass 114.140 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p15.s82.d489
License URL
Source https://nmrxiv.org/D489
Version
Author Nils Schloerer
Maintainer
Language english
MetadataCreated 2024-04-22T16:30:55.374650
MetadataModified 2024-09-23T09:34:12.045037
MetadataPublished 2022-11-11 07:50:07
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 TBI 1H/31P/D-BB Z-GRD Z8704/0003

Temperature : 298 K

magnetic field strength : 14.096654402599738 Tesla

number of scans : 16 scans

nuclear magnetic resonance pulse sequence : zg30

Spectral Width : 9.3812172006825

number of data points : 29 points

relaxation time measurement : 2 seconds

Data-Source Molecule ID Data-Source
173393 ChEBI
J161.352I Nikkaji
J43.537F Nikkaji
CHEMBL3273403 ChEMBL
SCHEMBL24483 SureChEMBL
ZINC000001680395 ZINC
10015845 NMRShiftDB
CB2241197 ChemicalBook
DTXSID5057591 EPA CompTox Dashboard
429065 PubChem
CB5241198 ChemicalBook
16901602 PubChem: Thomson Pharma
10544-63-5 ACToR
99YUC7A1X1 FDA SRS
623-70-1 ACToR
481582 eMolecules
The data in this table is sourced from UniChem at EBI.