Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

molecular Image
InChI InChI=1S/C6H7IO/c1-4-5(7)2-3-6(4)8/h2-3H2,1H3
SMILES CC1=C(I)CCC1=O
InChI Key LMTLWTVJFRYXDO-UHFFFAOYSA-N
Exact Mass 222.024 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/LMTLWTVJFRYXDO-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/LMTLWTVJFRYXDO-UHFFFAOYSA-N/CHMO0000595
Version
Author Thorsten Bach
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-11-24
Related Molecule
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
Date : 2025-09-22

Start time : 20:47:29 UTC

Creator : Dominik Grünwald

Label : DGR-389

ID : 146381

Solvent : CDCl3

Temperature : 300.0305 K K

Puls programme : zgpg30

Number of scans : 1024

Instrument : spect

Name : Parameter file, TOPSPIN Version 3.2

Version : Parameter file, TOPSPIN Version 3.2

Data-Source Molecule ID Data-Source
15903263 surechembl
10900189 pubchem
The data in this table is sourced from UniChem at EBI.