Isoamyl isothiocyanate

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    628-03-5

    Molecular formula
    C6H11NS

    SMILES
    CC(C)CCN=C=S

    Safety labels

    Flammable
    Flammable

    Corrosive
    Corrosive

    Irritant
    Irritant

    Health Hazard
    Health

    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

    Molecular weight
    129.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point

    • 183.00 to 184.00 °C. @ 760.00 mm Hg

    Flash point est.
    70.47 ˚C

    Solubility expt.

    • 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

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 87.95
    methanol 60.86
    isopropanol 74.71
    water 0.1
    ethyl acetate 118.8
    n-propanol 73.39
    acetone 251.73
    n-butanol 75.89
    acetonitrile 105.87
    DMF 196.46
    toluene 135.66
    isobutanol 56.6
    1,4-dioxane 292.64
    methyl acetate 121.68
    THF 530.38
    2-butanone 169.65
    n-pentanol 61.47
    sec-butanol 68.75
    n-hexane 33.47
    ethylene glycol 16.71
    NMP 230.23
    cyclohexane 115.8
    DMSO 345.34
    n-butyl acetate 181.47
    n-octanol 63.1
    chloroform 726.4
    n-propyl acetate 105.87
    acetic acid 158.46
    dichloromethane 499.33
    cyclohexanone 321.61
    propylene glycol 36.43
    isopropyl acetate 79.33
    DMAc 160.71
    2-ethoxyethanol 86.41
    isopentanol 64.68
    n-heptane 46.49
    ethyl formate 89.48
    1,2-dichloroethane 301.42
    n-hexanol 107.8
    2-methoxyethanol 120.77
    isobutyl acetate 76.8
    tetrachloromethane 119.01
    n-pentyl acetate 90.92
    transcutol 460.46
    n-heptanol 53.25
    ethylbenzene 68.54
    MIBK 78.62
    2-propoxyethanol 140.06
    tert-butanol 107.48
    MTBE 102.03
    2-butoxyethanol 91.78
    propionic acid 78.69
    o-xylene 82.01
    formic acid 26.68
    diethyl ether 102.04
    m-xylene 80.86
    p-xylene 103.06
    chlorobenzene 222.4
    dimethyl carbonate 41.76
    n-octane 14.99
    formamide 41.22
    cyclopentanone 363.7
    2-pentanone 132.51
    anisole 135.94
    cyclopentyl methyl ether 185.14
    gamma-butyrolactone 284.76
    1-methoxy-2-propanol 99.97
    pyridine 340.3
    3-pentanone 102.84
    furfural 330.27
    n-dodecane 11.85
    diethylene glycol 94.97
    diisopropyl ether 38.87
    tert-amyl alcohol 86.78
    acetylacetone 176.75
    n-hexadecane 13.85
    acetophenone 140.54
    methyl propionate 81.66
    isopentyl acetate 153.32
    trichloroethylene 665.53
    n-nonanol 59.23
    cyclohexanol 123.36
    benzyl alcohol 99.33
    2-ethylhexanol 88.23
    isooctanol 43.73
    dipropyl ether 118.26
    1,2-dichlorobenzene 198.7
    ethyl lactate 54.1
    propylene carbonate 179.06
    n-methylformamide 68.25
    2-pentanol 56.71
    n-pentane 26.9
    1-propoxy-2-propanol 137.15
    1-methoxy-2-propyl acetate 143.15
    2-(2-methoxypropoxy) propanol 136.25
    mesitylene 56.19
    ε-caprolactone 198.68
    p-cymene 66.74
    epichlorohydrin 340.13
    1,1,1-trichloroethane 348.87
    2-aminoethanol 34.83
    morpholine-4-carbaldehyde 221.85
    sulfolane 371.43
    2,2,4-trimethylpentane 15.69
    2-methyltetrahydrofuran 289.14
    n-hexyl acetate 130.45
    isooctane 12.13
    2-(2-butoxyethoxy)ethanol 156.95
    sec-butyl acetate 72.24
    tert-butyl acetate 101.3
    decalin 33.09
    glycerin 46.09
    diglyme 305.04
    acrylic acid 80.15
    isopropyl myristate 66.58
    n-butyric acid 125.63
    acetyl acetate 115.65
    di(2-ethylhexyl) phthalate 68.85
    ethyl propionate 77.31
    nitromethane 207.52
    1,2-diethoxyethane 174.79
    benzonitrile 163.34
    trioctyl phosphate 46.46
    1-bromopropane 164.57
    gamma-valerolactone 326.35
    n-decanol 47.89
    triethyl phosphate 69.37
    4-methyl-2-pentanol 37.42
    propionitrile 81.2
    vinylene carbonate 155.04
    1,1,2-trichlorotrifluoroethane 265.48
    DMS 101.42
    cumene 47.47
    2-octanol 39.45
    2-hexanone 127.64
    octyl acetate 79.78
    limonene 112.02
    1,2-dimethoxyethane 202.62
    ethyl orthosilicate 67.58
    tributyl phosphate 59.84
    diacetone alcohol 112.99
    N,N-dimethylaniline 87.42
    acrylonitrile 101.85
    aniline 135.59
    1,3-propanediol 57.21
    bromobenzene 258.34
    dibromomethane 370.83
    1,1,2,2-tetrachloroethane 555.82
    2-methyl-cyclohexyl acetate 124.55
    tetrabutyl urea 80.51
    diisobutyl methanol 62.49
    2-phenylethanol 124.77
    styrene 101.55
    dioctyl adipate 109.02
    dimethyl sulfate 75.69
    ethyl butyrate 123.93
    methyl lactate 53.56
    butyl lactate 80.03
    diethyl carbonate 87.7
    propanediol butyl ether 98.31
    triethyl orthoformate 101.09
    p-tert-butyltoluene 67.88
    methyl 4-tert-butylbenzoate 112.98
    morpholine 280.58
    tert-butylamine 80.92
    n-dodecanol 40.54
    dimethoxymethane 109.73
    ethylene carbonate 119.7
    cyrene 117.79
    2-ethoxyethyl acetate 120.77
    2-ethylhexyl acetate 128.69
    1,2,4-trichlorobenzene 241.88
    4-methylpyridine 268.13
    dibutyl ether 111.11
    2,6-dimethyl-4-heptanol 62.49
    DEF 110.75
    dimethyl isosorbide 230.72
    tetrachloroethylene 335.74
    eugenol 112.44
    triacetin 140.61
    span 80 144.02
    1,4-butanediol 27.96
    1,1-dichloroethane 289.02
    2-methyl-1-pentanol 56.5
    methyl formate 68.65
    2-methyl-1-butanol 56.21
    n-decane 19.48
    butyronitrile 97.42
    3,7-dimethyl-1-octanol 72.56
    1-chlorooctane 68.57
    1-chlorotetradecane 32.12
    n-nonane 19.68
    undecane 14.6
    tert-butylcyclohexane 24.96
    cyclooctane 33.08
    cyclopentanol 129.48
    tetrahydropyran 320.32
    tert-amyl methyl ether 75.35
    2,5,8-trioxanonane 224.64
    1-hexene 76.17
    2-isopropoxyethanol 67.97
    2,2,2-trifluoroethanol 47.12
    methyl butyrate 113.26

    Scent© AI

1 4

IFRA standard 51

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

Botanical

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