Dataset

140-67-0.dept135

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.d342
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D342
Version
Author
Maintainer
Language	english
MetadataCreated	2024-04-22T16:43:39.478966
MetadataModified	2024-09-23T09:35:26.060733
MetadataPublished	2022-10-28 13:30:58

Field	Value
Measurement Technique	dept135
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['13C'] NMR spectrum by dimensionality : 1 NMR probe : 5 mm BBI 1H-BB-D Z-GRD LTB Z5542/0003 Temperature : 298 K magnetic field strength : 11.743848685759856 Tesla number of scans : 1024 scans nuclear magnetic resonance pulse sequence : dept135 Spectral Width : 162.930235221609 number of data points : 65536 points relaxation time measurement : 2 seconds

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