Dataset

butyl acrylate[12]

This dataset contains NMR spectra obtained for the sample containing butyl acrylate

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

Field	Value
DOI	10.57992/nmrxiv.p135.s1379.d6055
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D6055
Version
Author
Maintainer
Language	english
MetadataPublished	2025-09-22T23:07:00.000000Z
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 PATXI 1H/D-13C/15N Z-GRD Z855801/0014', None] Temperature : [300, 300] K magnetic field strength : 14.095010308659894 Tesla number of scans : [16, 16] scans nuclear magnetic resonance pulse sequence : ['cosygpqf', 'mlevtp'] Spectral Width : [7.49235686957435, 7.49235686957435] number of data points : [2048, 128] points relaxation time measurement : 1.388178 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.