Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Info

InChI	InChI=1S/C6H10O4/c1-9-5(7)3-4-6(8)10-2/h3-4H2,1-2H3
SMILES	COC(=O)CCC(=O)OC
InChI Key	MUXOBHXGJLMRAB-UHFFFAOYSA-N
Exact Mass	146.141 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/MUXOBHXGJLMRAB-UHFFFAOYSA-N/CHMO0000595
License URL
Source	https://www.chemotion-repository.net/inchikey/MUXOBHXGJLMRAB-UHFFFAOYSA-N/CHMO0000595
Version
Author	Grace Hunt
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:20:45.356358
MetadataModified	2024-09-23T09:25:46.875915
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_106-65-0_CDCl3 Date : 20240726 Start time : 19.39 h Instrument : AVIII300 Label : GEH-77 ID : 119868 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
15165145	PubChem: Thomson Pharma
914I2127JR	FDA SRS
106-65-0	ACToR
7820	PubChem
10016853	NMRShiftDB
MCULE-1133524094	Mcule
SCHEMBL10213	SureChEMBL
J3.244A	Nikkaji
CB9230712	ChemicalBook
9HB	PDBe
166888	Brenda
HMDB0033837	Human Metabolome Database
16569	Brenda
15847	Brenda
ZINC000001683870	ZINC
VEBYEG	CCDC
DIMETHYL SUCCINATE	rxnorm
165393	ChEBI
DTXSID5025152	EPA CompTox Dashboard
478821	eMolecules
CHEMBL556489	ChEMBL
The data in this table is sourced from UniChem at EBI.