Dataset

141-32-2.c13

141-32-2

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.p10.s64.d309
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D309
Version
Author
Maintainer
Language	english
MetadataCreated	2024-04-22T15:43:07.984738
MetadataModified	2024-09-23T09:29:00.570838
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
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.