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/C13H16O3/c1-10-6-8-11(9-7-10)12(14)4-3-5-13(15)16-2/h6-9H,3-5H2,1-2H3
SMILES COC(=O)CCCC(=O)c1ccc(cc1)C
InChI Key ZDNCBAZITMJOTD-UHFFFAOYSA-N
Molecular Formula C13H16O3
Exact Mass 220.264 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ZDNCBAZITMJOTD-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/ZDNCBAZITMJOTD-UHFFFAOYSA-N/CHMO0000593
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T06:43:53.937683
MetadataModified 2024-09-07T22:18:08.862955
MetadataPublished 2022-05-03
Related Molecule
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
16180178 PubChem: Thomson Pharma
11106885 PubChem
MCULE-5954384516 Mcule
J409.482D Nikkaji
ZINC000038252337 ZINC
The data in this table is sourced from UniChem at EBI.