Dataset

13C nuclear magnetic resonance spectroscopy (13C 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

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• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/JECYUBVRTQDVAT-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/JECYUBVRTQDVAT-UHFFFAOYSA-N/CHMO0000595
Version
Author	Grace Hunt
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:24:10.745330
MetadataModified	2024-09-23T09:26:01.989295
MetadataPublished	2024-08-07

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	Temperature : 298.0 K K Puls programme : zgpg30 Number of scans : 1024 Title : GH_118-93-4_CDCl3_full Date : 20240620 Start time : 0.29 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.