2-Butyl isothiocyanate

  • Identifiers

    CAS number
    4426-79-3

    Molecular formula
    C5H9NS

    SMILES
    CCC(C)N=C=S
    NS

    Safety labels

    Flammable
    Flammable

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    green 88.1%
    pungent 82.06%
    radish 73.97%
    vegetable 45.97%
    cabbage 30.52%
    alliaceous 28.86%
    tomato 26.4%
    sulfurous 25.61%
    sharp 25.24%
    metallic 23.69%

    Scent© AI

  • Properties

    XLogP3-AA
    2.8 Well soluble in DEP, IAA, BB

    Molecular weight
    115.2 g/mol

    Vapor pressure est.

    • 1.442 hPa @ 20°C
    • 2.0247 hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    174°C

    Solubility expt.

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

  • Synonyms

    • sec-Butyl isothiocyanate
    • 4426-79-3
    • 2-Isothiocyanatobutane
    • 2-Butyl isothiocyanate
    • Butane, 2-isothiocyanato-
    • Isothiocyanic Acid sec-Butyl Ester
    • 2-Butylisothiocyanate
    • Isothiocyanic acid, sec-butyl ester
    • 1-Methylpropyl isothiocyanate
    • 126JI237AW
NaN -Infinity

IFRA Standard 51

Recommendation
No restriction

Botanical

Name CAS Botanical Proportion
Horseradish Armoracia lapathifolia Gilib., fam. Brassicaceae (Cruciferae) 1.5%