Dataset

140-67-0.hsqc

140-67-0

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

Field	Value
DOI	10.57992/nmrxiv.p10.s66.d339
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D339
Version
Author
Maintainer
Language	english
MetadataCreated	2024-04-22T16:43:08.450796
MetadataModified	2025-02-03T16:15:03.340618
MetadataPublished	2022-10-28 13:30:58
Related Molecule

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 irradiation frequency : 500.13 MHz , 125.757789 MHz 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
VUXJOO	CCDC
DTXSID0020575	EPA CompTox Dashboard
HY-N5060	MedChemExpress
4867	ChEBI
ZINC000000967635	ZINC
J5.794K	Nikkaji
8815	PubChem
CHEMBL470671	ChEMBL
C10452	KEGG Ligand
PD000619	ProbesDrugs
9NIW07V3ET	FDA SRS
50770-19-9	ACToR
15146818	PubChem: Thomson Pharma
SCHEMBL57204	SureChEMBL
140-67-0	ACToR
476230	eMolecules
MTBLC4867	Metabolights
CB8429687	ChemicalBook
77010	Brenda
32431	Brenda
HMDB0034121	Human Metabolome Database
10008909	NMRShiftDB
The data in this table is sourced from UniChem at EBI.