Heptyl isothiocyanate

  • Identifiers

    CAS number
    4747-81-3

    Molecular formula
    C8H15NO

    SMILES
    CCCCCCCN=C=O

    Retention indicies (RI)

    • DB5: 1264.0

  • Odor profile

    green 83.01%
    fatty 65.43%
    citrus 56.35%
    aldehydic 55.92%
    fresh 47.5%
    waxy 42.4%
    sweet 37.58%
    floral 33.55%
    vegetable 33.48%
    orange 33.29%

    Scent© AI

  • Properties

    XLogP3-AA
    3.9 Well soluble in BB, DEP, IPM

    Molecular weight
    141.21 g/mol

  • Synonyms

    • Heptyl isocyanate
    • n-Heptyl isocyanate
    • 4747-81-3
    • 1-isocyanatoheptane
    • N-HEPTYLISOCYANATE
    • 1-heptyl isocyanate
    • DTXSID10197152
    • Heptane, 1-isocyanato-
    • heptylisocyanate
    • 1-Heptylisocyanate
    • MFCD00144892
    • Heptyl isocyanate, 97%
    • Isocyanic Acid Heptyl Ester
    • SCHEMBL67024
    • 1-ISOCYANATOHEPTAN-2-YL
    • DTXCID20119643
    • GEO-01474
    • AKOS009159074
    • I0505
    • NS00096364
    • D91173
1 4

Botanical

Name CAS Botanical Proportion
Kohlrabi, green (seed) Brassica oleraceae var. gongylodes, fam. Brassicaceae (Cruciferae) 0.05%