Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Info

InChI	InChI=1S/C8H8O2/c1-6(9)7-4-2-3-5-8(7)10/h2-5,10H,1H3
SMILES	CC(=O)c1ccccc1O
InChI Key	JECYUBVRTQDVAT-UHFFFAOYSA-N
Exact Mass	136.148 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/JECYUBVRTQDVAT-UHFFFAOYSA-N/CHMO0000593
License URL
Source	https://www.chemotion-repository.net/inchikey/JECYUBVRTQDVAT-UHFFFAOYSA-N/CHMO0000593
Version
Author	Grace Hunt
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:24:08.592708
MetadataModified	2024-09-23T09:26:00.874697
MetadataPublished	2024-08-07

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	temperature : 298.0 K PULPROG : zg60_ncl number of scans : 8 scans title : GH_118-93-4_CDCl3_full date : 20240619 starting time : 10.33 h instrument : AVIII300 label : GEH-23 id : 118075 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
519084	eMolecules
14867292	PubChem: Thomson Pharma
118-93-4	ACToR
3E533Z76W0	FDA SRS
PD087971	ProbesDrugs
HMDB0032568	Human Metabolome Database
CB8421762	ChemicalBook
75842	Brenda
50140214	BindingDB
CB5421761	ChemicalBook
MolPort-000-871-232	MolPort
SCHEMBL40865	SureChEMBL
ZINC000001699884	ZINC
DTXSID7040285	EPA CompTox Dashboard
145716	ChEBI
2'-HYDROXYACETOPHENONE	rxnorm
HY-Y1426	MedChemExpress
10008796	NMRShiftDB
CHEMBL3187012	ChEMBL
8375	PubChem
J5.308B	Nikkaji
MCULE-6901537094	Mcule
The data in this table is sourced from UniChem at EBI.