Dataset

141-32-2.c13

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.d309
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D309
Version
Author
Maintainer
Language english
MetadataPublished 2022-10-28 13:30:58
Related Molecule
  • butyl prop-2-enoate
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    NMR solvent : CDCl3

    acquisition nucleus : 13C

    NMR spectrum by dimensionality : 1

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

    Temperature : 300 K

    magnetic field strength : 14.092007892665164 Tesla

    number of scans : 8192 scans

    nuclear magnetic resonance pulse sequence : zgpg30

    Spectral Width : 238.349614631325

    number of data points : 65536 points

    relaxation time measurement : 2 seconds

    Data-Source Molecule ID Data-Source
    3245 ChEBI
    CHEMBL1546388 ChEMBL
    C10921 KEGG Ligand
    DTXSID6024676 EPA CompTox Dashboard
    N-BUTYL ACRYLATE rxnorm
    J2.535F Nikkaji
    QAZYEV CCDC
    HMDB0249474 Human Metabolome Database
    ZINC000001532055 ZINC
    CB4328249 ChemicalBook
    8846 PubChem
    60004995 NMRShiftDB
    474904 eMolecules
    705NM8U35V FDA SRS
    110866-53-0 ACToR
    15066175 PubChem: Thomson Pharma
    141-32-2 ACToR
    126492-54-4 ACToR
    CB6100980 ChemicalBook
    MCULE-6944090543 Mcule
    SCHEMBL15037 SureChEMBL
    The data in this table is sourced from UniChem at EBI.