Dataset

141-32-2.hsqc

Chemical Info

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

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p10.s64.d316
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D316
Version
Author
Maintainer
Language	english
MetadataCreated	2024-04-22T16:40:48.449623
MetadataModified	2024-09-23T09:35:07.737324
MetadataPublished	2022-10-28 13:30:58

Field	Value
Measurement Technique	heteronuclear single quantum coherence
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['1H', '13C'] NMR spectrum by dimensionality : 2 NMR probe : 5 mm PATXI 1H/D-13C/15N Z-GRD Z855801/0014 Temperature : 300 K magnetic field strength : 14.095010340939984 Tesla number of scans : 64 scans nuclear magnetic resonance pulse sequence : hsqcedetgp Spectral Width : [7.49235686957435, 165.657191919706] number of data points : [1024, 256] points relaxation time measurement : 1.450029 seconds

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