Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Information

molecular Image
InChI InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3
SMILES CCCCC(CO)CC
InChI Key YIWUKEYIRIRTPP-UHFFFAOYSA-N
Molecular Formula C8H18O
Exact Mass 130.228 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/YIWUKEYIRIRTPP-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/YIWUKEYIRIRTPP-UHFFFAOYSA-N/CHMO0000593
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-11-21
Related Molecule
  • 2-ethylhexan-1-ol
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    date : 2025-11-18

    starting time : 18:59:28 UTC

    creator : Simone Gräßle

    label : CCP-3765

    id : 396217

    Solvent : CDCl3

    temperature : 298.001354545586 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : Avance NEO 400

    Name : TopSpin

    date : 2025-11-18

    starting time : 18:51:14 UTC

    creator : Simone Gräßle

    label : CCP-3765

    id : 396217

    Solvent : DMSO

    temperature : 297.999558002491 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    7720 PubChem
    91994-92-2 ACToR
    14967606 PubChem: Thomson Pharma
    104-76-7 ACToR
    475765 eMolecules
    MCULE-1768780358 Mcule
    SCHEMBL16324 SureChEMBL
    20096527 NMRShiftDB
    CB1394458 ChemicalBook
    16011 Rhea
    HMDB0031231 Human Metabolome Database
    29381 Brenda
    MTBLC16011 Metabolights
    CB4394459 ChemicalBook
    DTXSID5020605 EPA CompTox Dashboard
    XZV7TAA77P FDA SRS
    LMFA05000703 LipidMaps
    J3.604H Nikkaji
    CACLEB CCDC
    2-ETHYLHEXANOL rxnorm
    CHEMBL31637 ChEMBL
    16011 ChEBI
    C02498 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.