Dataset

MC047_9.1d

Chemical Info

InChI	InChI=1S/C10H14O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h5,7-8H,2-4,6H2,1H3
SMILES	CCCCCC1=CC=CC(=O)O1
InChI Key	MAUFTTLGOUBZNA-UHFFFAOYSA-N
Molecular Formula	C10H14O2
Exact Mass	166.220 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.p9.s49.d177
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D177
Version
Author
Maintainer
Language	english
MetadataCreated	2024-04-22T16:06:25.866172
MetadataModified	2024-09-23T09:31:43.184096
MetadataPublished	2022-10-28 13:22:44

Field	Value
Measurement Technique	13C nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : CDCl3 acquisition nucleus : ['13C'] NMR spectrum by dimensionality : 1 NMR probe : 5 mm CPPBBO BB-1H/19F/D Z-GRD Z130037/0004 Temperature : 297.9985 K magnetic field strength : 14.092007892665164 Tesla number of scans : 64 scans nuclear magnetic resonance pulse sequence : zgpg30 Spectral Width : 238.922571561323 number of data points : 32 points relaxation time measurement : 2 seconds

Data-Source Molecule ID	Data-Source
66729	ChEBI
DTXSID0047589	EPA CompTox Dashboard
ZINC000001663619	ZINC
MolPort-001-766-489	MolPort
J47.697H	Nikkaji
MCULE-5618749422	Mcule
CHEMBL503899	ChEMBL
60061854	NMRShiftDB
596079	eMolecules
33960	PubChem
15147101	PubChem: Thomson Pharma
27593-23-3	ACToR
SCHEMBL968257	SureChEMBL
8JTW8HL4PJ	FDA SRS
MTBLC66729	Metabolights
HMDB0031085	Human Metabolome Database
CB9282766	ChemicalBook
The data in this table is sourced from UniChem at EBI.