Dataset

140-67-0.hsqc

Chemical Info

InChI	InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3
SMILES	C=CCC1=CC=C(OC)C=C1
InChI Key	ZFMSMUAANRJZFM-UHFFFAOYSA-N
Molecular Formula	C10H12O
Exact Mass	148.200 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.s66.d348
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D348
Version
Author
Maintainer
Language	english
MetadataCreated	2024-04-22T16:41:40.677500
MetadataModified	2024-09-23T09:35:13.140573
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 BBI 1H-BB-D Z-GRD LTB Z5542/0003 Temperature : 298 K magnetic field strength : 11.746350827011339 Tesla number of scans : 8 scans nuclear magnetic resonance pulse sequence : hsqcetgp Spectral Width : [9.99735568772369, 130.026457895903] number of data points : [2048, 512] points relaxation time measurement : 3 seconds

Data-Source Molecule ID	Data-Source
DTXSID0020575	EPA CompTox Dashboard
4867	ChEBI
VUXJOO	CCDC
HY-N5060	MedChemExpress
J5.794K	Nikkaji
ZINC000000967635	ZINC
CHEMBL470671	ChEMBL
C10452	KEGG Ligand
PD000619	ProbesDrugs
15146818	PubChem: Thomson Pharma
9NIW07V3ET	FDA SRS
50770-19-9	ACToR
140-67-0	ACToR
SCHEMBL57204	SureChEMBL
8815	PubChem
77010	Brenda
32431	Brenda
CB8429687	ChemicalBook
HMDB0034121	Human Metabolome Database
476230	eMolecules
MTBLC4867	Metabolights
10008909	NMRShiftDB
The data in this table is sourced from UniChem at EBI.