2-Butyl isothiocyanate

  • Identifiers

    CAS number
    4426-79-3

    Molecular formula
    C5H9NS

    SMILES
    CCC(C)N=C=S

    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.

    • hPa @ 20°C
    • 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
    • EINECS 224-609-8
    • CHEMBL3593576
    • FEMA NO. 4419
    • DTXSID80863392
    • 2-BUTYLISOTHIOCYANATE [FHFI]
    • (+/-)-2-BUTYL ISOTHIOCYANATE
    • 2-BUTYL ISOTHIOCYANATE, (+/-)-
    • SEC-BUTYLISOTHIOCYANATE
    • UNII-126JI237AW
    • MFCD00041108
    • s-butyl isothiocyanate
    • 2-Isothiocyanatobutane #
    • SCHEMBL331115
    • DTXCID90812018
    • BBL027965
    • BDBM50096278
    • NSC826749
    • STK397518
    • AKOS000212507
    • AKOS016042567
    • NSC-826749
    • VS-08633
    • DB-023065
    • I0481
    • NS00048698
    • EN300-62130
    • D91163
    • Q27251375
    • Z323038722
    • 224-609-8
1 of 4
Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
No restriction
Category 2
Products applied to the axillae
No restriction Category 7B
Leave-on products applied to the hair with some hand contact
No restriction
Category 3
Products applied to the face/body using fingertips
No restriction Category 8
Products with significant anogenital exposure
No restriction
Category 4
Products related to fine fragrance
No restriction Category 9
Products with body and hand exposure, primarily rinse off
No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
No restriction Category 10A
Household care products with mostly hand contact
No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
No restriction
Category 5D
Baby Creams, baby Oils and baby talc
No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
No restriction
Category 6
Products with oral and lip exposure
No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
No restriction
Name CAS Botanical Proportion
Horseradish Armoracia lapathifolia Gilib., fam. Brassicaceae (Cruciferae) 1.5%