Dataset

MC047_9.cosy

MC047_9

Chemical Info

molecular Image
InChI InChI=1S/C10H14O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h5,7-8H,2-4,6H2,1H3
SMILES CCCCCC1=CC=CC(=O)O1
InChI Key MAUFTTLGOUBZNA-UHFFFAOYSA-N
Molecular Formula C10H14O2
Exact Mass 166.220 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p9.s49.d179
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D179
Version
Author
Maintainer
Language english
MetadataCreated 2024-04-22T15:47:26.495510
MetadataModified 2025-02-03T15:18:20.644658
MetadataPublished 2022-10-28 13:22:44
Related Molecule
Field Value
Measurement Technique correlation spectroscopy
Measurement Variables
NMR solvent : CDCl3

acquisition nucleus : 1H , 1H

NMR spectrum by dimensionality : 2

NMR probe : 5 mm CPPBBO BB-1H/19F/D Z-GRD Z130037/0004

Temperature : 298.0007 K

irradiation frequency : 600.13 MHz , 600.13 MHz

magnetic field strength : 14.095010340939984 Tesla

number of scans : 1 scans

nuclear magnetic resonance pulse sequence : cosygpppqf

Spectral Width : 6.17148044371332 , 6.17148044371331

number of data points : 9 points

relaxation time measurement : 1.851315 seconds

Data-Source Molecule ID Data-Source
66729 ChEBI
DTXSID0047589 EPA CompTox Dashboard
ZINC000001663619 ZINC
J47.697H Nikkaji
CB9282766 ChemicalBook
CHEMBL503899 ChEMBL
MCULE-5618749422 Mcule
MTBLC66729 Metabolights
HMDB0031085 Human Metabolome Database
33960 PubChem
15147101 PubChem: Thomson Pharma
60061854 NMRShiftDB
27593-23-3 ACToR
SCHEMBL968257 SureChEMBL
8JTW8HL4PJ FDA SRS
596079 eMolecules
The data in this table is sourced from UniChem at EBI.