Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Info

InChI	InChI=1S/C9H12O2/c1-10-9(11-2)8-6-4-3-5-7-8/h3-7,9H,1-2H3
SMILES	COC(c1ccccc1)OC
InChI Key	HEVMDQBCAHEHDY-UHFFFAOYSA-N
Exact Mass	152.190 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/HEVMDQBCAHEHDY-UHFFFAOYSA-N/CHMO0000593
License URL
Source	https://www.chemotion-repository.net/inchikey/HEVMDQBCAHEHDY-UHFFFAOYSA-N/CHMO0000593
Version
Author	Grace Hunt
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:19:48.643918
MetadataModified	2024-09-23T09:25:41.170012
MetadataPublished	2024-08-06

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	temperature : 298.0 K PULPROG : zg30 number of scans : 8 scans title : GH_1125-88-8_CDCl3 date : 20240715 starting time : 8.53 h instrument : spect label : GEH-54 id : 118994 Solvent : chloroform-D1 (CDCl3) temperature : 298.0 K PULPROG : zg30 number of scans : 8 scans title : GH_1125-88-8 date : 20240715 starting time : 7.48 h instrument : spect label : GEH-54 id : 118994 Solvent : DMSO

Data-Source Molecule ID	Data-Source
10008905	NMRShiftDB
ZINC000000389865	ZINC
J57.881I	Nikkaji
DTXSID5061538	EPA CompTox Dashboard
MolPort-001-767-904	MolPort
CB7187551	ChemicalBook
HMDB0041326	Human Metabolome Database
62375	PubChem
479260	eMolecules
SCHEMBL26689	SureChEMBL
1125-88-8	ACToR
179257	ChEBI
W6T83K35CA	FDA SRS
15437407	PubChem: Thomson Pharma
The data in this table is sourced from UniChem at EBI.