Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Info

InChI	InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2
SMILES	OCCCCCCO
InChI Key	XXMIOPMDWAUFGU-UHFFFAOYSA-N
Exact Mass	118.174 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/XXMIOPMDWAUFGU-UHFFFAOYSA-N/CHMO0000593
License URL
Source	https://www.chemotion-repository.net/inchikey/XXMIOPMDWAUFGU-UHFFFAOYSA-N/CHMO0000593
Version
Author	Jana Barylko
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:21:52.694201
MetadataModified	2024-09-23T09:25:49.721598
MetadataPublished	2024-08-07

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	temperature : 300.0 K PULPROG : zg30 number of scans : 16 scans title : JBA-CCP-3742 date : 20240603 starting time : 17.38 h instrument : spect label : JBA-12 id : 119369 Solvent : chloroform-D1 (CDCl3) temperature : 300.0 K PULPROG : zg30 number of scans : 16 scans title : JBA-CCP-3742 date : 20240603 starting time : 17.24 h instrument : spect label : JBA-12 id : 119369 Solvent : DMSO

Data-Source Molecule ID	Data-Source
MCULE-8817570517	Mcule
49110	Brenda
29252	Brenda
CB4160863	ChemicalBook
PD008131	ProbesDrugs
ZIA319275I	FDA SRS
140434-69-1	ACToR
629-11-8	ACToR
15170579	PubChem: Thomson Pharma
43078	ChEBI
20097248	NMRShiftDB
12374	PubChem
490866	eMolecules
HEXANEDIOL	rxnorm
DTXSID1027265	EPA CompTox Dashboard
FECCOF	CCDC
SCHEMBL15343	SureChEMBL
J6.886A	Nikkaji
ZINC000001555566	ZINC
DB02210	DrugBank
CHEMBL458616	ChEMBL
HEZ	PDBe
The data in this table is sourced from UniChem at EBI.