Dataset

141-32-2.c13

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

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p10.s64.d313
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D313
Version
Author
Maintainer
Language	english
MetadataCreated	2024-04-22T16:31:24.470297
MetadataModified	2024-09-23T09:34:19.054994
MetadataPublished	2022-10-28 13:30:58

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : CDCl3 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 : 8192 scans nuclear magnetic resonance pulse sequence : zgpg30 Spectral Width : 238.349614631325 number of data points : 65536 points relaxation time measurement : 2 seconds

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