Dataset

PSP[7]

PSP

Chemical Information

molecular Image
InChI InChI=1S/C12H12O5/c1-2-11(14)16-7-8-17-12(15)9-5-3-4-6-10(9)13/h2-6,13H,1,7-8H2
SMILES C=CC(=O)OCCOC(=O)C1=CC=CC=C1O
InChI Key PHYRSPFFFIPRNC-UHFFFAOYSA-N
Molecular Formula C12H12O5
Exact Mass 236.220 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p9.s54.d215
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D215
Version
Author
Maintainer
Language english
MetadataPublished 2022-10-28T13:22:44.000000Z
Related Molecule
  • 2-prop-2-enoyloxyethyl 2-hydroxybenzoate
    • Field Value
    Measurement Technique heteronuclear multiple bond coherence
    Measurement Variables
    NMR solvent : THF

    acquisition nucleus : ['1H', '13C']

    NMR spectrum by dimensionality : 2

    NMR probe : Z114607_0125 (PA BBO 600S3 BBF-H-D-05 Z SP)

    Temperature : 298.4672 K

    magnetic field strength : 14.095010340939984 Tesla

    number of scans : 1 scans

    nuclear magnetic resonance pulse sequence : hmbcetgpl3nd

    Spectral Width : [12.074608663392, 184.059635176366]

    number of data points : 1 points

    relaxation time measurement : 2.02845 seconds

    Data-Source Molecule ID Data-Source
    SCHEMBL961565 SureChEMBL
    22263454 PubChem
    DTXSID30624051 EPA CompTox Dashboard
    The data in this table is sourced from UniChem at EBI.