4-(Methylthio)butyl isothiocyanate

  • Identifiers

    CAS number
    4430-36-8

    Molecular formula
    C6H11NS2

    SMILES
    CSCCCCN=C=S

    Retention indicies (RI)

    • DB5: 1460.0
    • Carbowax: 2135.0

  • Odor profile

    pungent 75.21%
    radish 67.39%
    cabbage 53.33%
    sulfurous 52.78%
    vegetable 47.33%
    garlic 46.39%
    onion 45.82%
    sweet 41.77%
    cooked 36.38%
    alliaceous 36.31%

    Scent© AI

  • Properties

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

    Molecular weight
    161.3 g/mol

    Solubilities

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

  • Synonyms

    • Erucin
    • 4430-36-8
    • 4-methylthiobutyl isothiocyanate
    • 1-isothiocyanato-4-methylsulfanylbutane
    • 4-(Methylthio)butyl isothiocyanate
    • 4-(METHYLTHIOL)-1-(ISOTHIOCYANATO)BUTANE
    • (4-isothiocyanatobutyl)(methyl)sulfane
    • CCRIS 9056
    • UNII-CTE370DL3U
    • CTE370DL3U
    • 1-isothiocyanato-4-(methylsulfanyl)butane
    • Butane, 1-isothiocyanato-4-(methylthio)-
    • FEMA NO. 4414
    • Isothiocyanic acid, 4-(methylthio)butyl ester
    • DTXSID80196117
    • erucin;1-isothiocyanato-4-(methylthio)butane
    • 4-(METHYLTHIO)BUTYL ISOTHIOCYANATE [FHFI]
    • 4-methyl thiobutyl isothiocyanate
    • CCRIS 9056(Erucin)?
    • SCHEMBL435774
    • CHEMBL2151143
    • DTXCID90118608
    • CHEBI:180130
    • 1-isothiocyanato-4-methylthiobutane
    • BDBM50104737
    • MFCD01656048
    • 1-isothiocyanato-4-methylsulanylbutane
    • AKOS006278172
    • AT33616
    • FM25965
    • 1-isothiocyanato-4-(methylthio)-butane
    • DA-49734
    • 1-Isothiocyanato-4-(methylsulphanyl)butane
    • HY-121323
    • CS-0081434
    • E1455
    • NS00122221
    • Q27275769
    • 4-Methylsulfanyl-butyl isothiocyanate1-isotiocyanato-4-methylsulfanyl-butaneerucin;Erucin
    • 630-604-5
1 4

Botanical

Name CAS Botanical Proportion
Kohlrabi, green (seed) Brassica oleraceae var. gongylodes, fam. Brassicaceae (Cruciferae) 55.6%
Rocket leaf 1 Eruca sativa L., fam. Brassicaceae 60.13%
Rocket leaf 2 headspace Eruca sativa L., fam. Brassicaceae 14.2%