3-Methylbutyl isothiocyanate

  • Identifiers

    CAS number
    628-03-5

    Molecular formula
    C6H11NS

    SMILES
    CC(C)CCN=C=S

    Retention indicies (RI)

    • DB5: 1098.0

  • Odor profile

    green 90.6%
    pungent 83.21%
    radish 75.65%
    vegetable 50.13%
    cabbage 32.17%
    sweet 31.87%
    metallic 27.17%
    fatty 26.56%
    sulfurous 25.4%
    tomato 25.28%

    Scent© AI

  • Properties

    XLogP3-AA
    3.3 Well soluble in BB, DEP, MMB

    Molecular weight
    129.23 g/mol

    Boiling points

    • 183.00 to 184.00 °C. @ 760.00 mm Hg

    Solubilities

    • very slightly
    • Very slightly soluble in water; freely soluble in ether
    • Soluble (in ethanol)

  • Synonyms

    • 3-Methylbutyl isothiocyanate
    • 628-03-5
    • 1-Isothiocyanato-3-methylbutane
    • isoamyl isothiocyanate
    • Butane, 1-isothiocyanato-3-methyl-
    • UNII-HLP916O2C9
    • HLP916O2C9
    • ISOPENTYL ISOTHIOCYANATE
    • FEMA NO. 4423
    • DTXSID00211876
    • ISOAMYL ISOTHIOCYANATE [FHFI]
    • ISOTHIOCYANIC ACID, ISOPENTYL ESTER
    • 3-methylbutylisothiocyanate
    • Isoamylisothiocyanat
    • MFCD00060419
    • SCHEMBL1679686
    • 1-isothiocyanato-3-methyl-butane
    • DTXCID30134367
    • 1-Isothiocyanato-3-methylbutane #
    • ALBB-028451
    • AKOS000212399
    • FS-4584
    • FI135603
    • DB-054291
    • NS00122444
    • EN300-307433
    • Q27279995
1 4

Botanical

Name CAS Botanical Proportion
Kohlrabi, green (seed) Brassica oleraceae var. gongylodes, fam. Brassicaceae (Cruciferae) 0.1%