Dataset

141-32-2.c13

141-32-2

Chemical Info

molecular Image
InChI InChI=1S/C7H12O2/c1-3-5-6-9-7(8)4-2/h4H,2-3,5-6H2,1H3
SMILES C=CC(=O)OCCCC
InChI Key CQEYYJKEWSMYFG-UHFFFAOYSA-N
Molecular Formula C7H12O2
Exact Mass 128.170 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p10.s64.d318
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D318
Version
Author
Maintainer
Language english
MetadataCreated 2024-04-22T16:41:29.939241
MetadataModified 2025-02-03T16:13:37.682734
MetadataPublished 2022-10-28 13:30:58
Field Value
Measurement Technique 13C nuclear magnetic resonance spectroscopy
Measurement Variables
NMR solvent : H2O+D2O

acquisition nucleus : 13C

NMR spectrum by dimensionality : 1

NMR probe : 5 mm PATXI 1H/D-13C/15N Z-GRD Z855801/0014

Temperature : 300 K

magnetic field strength : 14.092007892665164 Tesla

number of scans : 2048 scans

nuclear magnetic resonance pulse sequence : zggd30

Spectral Width : 238.349614631325

number of data points : 65536 points

relaxation time measurement : 2 seconds

Data-Source Molecule ID Data-Source
3245 ChEBI
CHEMBL1546388 ChEMBL
C10921 KEGG Ligand
DTXSID6024676 EPA CompTox Dashboard
N-BUTYL ACRYLATE rxnorm
J2.535F Nikkaji
QAZYEV CCDC
HMDB0249474 Human Metabolome Database
ZINC000001532055 ZINC
CB4328249 ChemicalBook
8846 PubChem
60004995 NMRShiftDB
474904 eMolecules
705NM8U35V FDA SRS
110866-53-0 ACToR
15066175 PubChem: Thomson Pharma
141-32-2 ACToR
126492-54-4 ACToR
CB6100980 ChemicalBook
MCULE-6944090543 Mcule
SCHEMBL15037 SureChEMBL
The data in this table is sourced from UniChem at EBI.