Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C5H6F2O2/c1-2-3-5(6,7)4(8)9/h2H,1,3H2,(H,8,9)
SMILES C=CCC(C(=O)O)(F)F
InChI Key LHOKYUDUAYXFGF-UHFFFAOYSA-N
Molecular Formula C5H6F2O2
Exact Mass 136.097 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/LHOKYUDUAYXFGF-UHFFFAOYSA-N/NMR/1H/CDCl3/400
License URL
Source https://www.chemotion-repository.net/inchikey/LHOKYUDUAYXFGF-UHFFFAOYSA-N/NMR/1H/CDCl3/400
Version
Author Nicole Jung
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-06T23:32:16.641368
MetadataModified 2024-09-07T12:44:49.126504
MetadataPublished 2014-05-27
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
J667.392I Nikkaji
CB41496972 ChemicalBook
89591 NMRShiftDB
SCHEMBL614455 SureChEMBL
17398599 PubChem: Thomson Pharma
16615091 eMolecules
11954656 PubChem
DTXSID30474654 EPA CompTox Dashboard
ZINC000019735923 ZINC
The data in this table is sourced from UniChem at EBI.