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