Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

molecular Image
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
Molecular Formula C6H10O4
Exact Mass 146.141 g/mol

Data and Resources

Metadata Information

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
MetadataPublished 2024-08-07
Related Molecule
  • dimethyl butanedioate
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : GH_106-65-0_CDCl3

    Date : 20240726

    Start time : 19.39 h

    Label : GEH-77

    ID : 119868

    Solvent : chloroform-D1 (CDCl3)

    Temperature : 298.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : AVIII300

    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.