Dataset

141-32-2[hsqced.dx]

141-32-2

Chemical Information

molecular Image
InChI InChI=1S/C7H12O2/c1-3-5-6-9-7(8)4-2/h4H,2-3,5-6H2,1H3
SMILES C=CC(=O)OCCCC
InChI Key CQEYYJKEWSMYFG-UHFFFAOYSA-N
Molecular Formula C7H12O2
Exact Mass 128.170 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p10.s64.d311
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D311
Version
Author
Maintainer
Language english
MetadataPublished 2022-10-28T13:30:58.000000Z
Related Molecule
  • butyl prop-2-enoate
    • Field Value
    Measurement Technique heteronuclear single quantum coherence
    Measurement Variables
    NMR solvent : CDCl3

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

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm PATXI 1H/D-13C/15N Z-GRD Z855801/0014

    Temperature : 300 K

    magnetic field strength : 14.095010340939984 Tesla

    number of scans : 64 scans

    nuclear magnetic resonance pulse sequence : hsqcedetgp

    Spectral Width : [7.49235686957435, 165.657191919706]

    number of data points : [1024, 256] points

    relaxation time measurement : 1.450029 seconds

    Data-Source Molecule ID Data-Source
    CHEBI:3245 chebi
    CHEMBL1546388 chembl
    15037 surechembl
    8846 pubchem
    705NM8U35V fdasrs
    QAZYEV CCDC
    HMDB0249474 hmdb
    Molport-001-781-476 molport
    The data in this table is sourced from UniChem at EBI.