Propyl Isothiocyanate

Overview IFRA Request a quote

  • Identifiers

    CAS number
    628-30-8

    Molecular formula
    C4H7NS

    SMILES
    CCCN=C=S

    Safety labels

    Flammable
    Flammable

    Corrosive
    Corrosive

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Pungent 88.19%
    Radish 81.11%
    Green 76.54%
    Vegetable 48.97%
    Cabbage 39.98%
    Alliaceous 38.02%
    Sulfurous 37.97%
    Garlic 32.21%
    Sharp 29.72%
    Onion 27.34%

     

    Flavor
    Green 72.74%
    Pungent 69.16%
    Vegetable 54.05%
    Nutty 53.86%
    Mustard 49.62%
    Earthy 48.31%
    Fruity 47.62%
    Wine like 45.39%
    Herbaceous 45.14%
    Woody 44.26%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    8.64 (weak base)

    Molecular weight
    101.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    152°C

    Flash point

    • 30.58 ˚C est.

  • Synonyms

    • Propyl isothiocyanate
    • 628-30-8
    • 1-Isothiocyanatopropane
    • Propane, 1-isothiocyanato-
    • n-Propyl isothiocyanate
    • Isothiocyanic acid, propyl ester
    • Isothiocyanic acid n-propyl ester
    • EINECS 211-035-8
    • AI3-37783
    • DTXSID50211881
    • RefChem:176500
    • DTXCID80134372
    • 211-035-8
    • InChI=1/C4H7NS/c1-2-3-5-4-6/h2-3H2,1H
    • KKASGUHLXWAKEZ-UHFFFAOYSA-N
    • propylisothiocyanate
    • Isothiocyanic Acid Propyl Ester
    • MFCD00004823
    • propanisothiocyanate
    • n-propylisothiocyanate
    • 1-isothiocynatopropane
    • n-propyl-isothiocyanate
    • 1-propyl isothiocyanate
    • 1-isothiocyanato-propane
    • 1-Isothiocyanatopropane #
    • Propyl isothiocyanate, 98%
    • SCHEMBL330716
    • SCHEMBL2228506
    • SCHEMBL6862896
    • CHEMBL2251726
    • SBB060984
    • STK399811
    • AKOS000212402
    • LS-12994
    • DB-080980
    • I0388
    • NS00035185
    • ST50587794
    • EN300-18647
    • D91136
    • F009571
    • 628-30-8

  • Applications

    Propyl Isothiocyanate (CAS 628-30-8) is a volatile organosulfur compound with a characteristic odor and the isothiocyanate functional group, used as a fragrance component in fragrance formulations and, where appropriate, as a building block for thiourea derivatives in pharmaceutical and agrochemical syntheses. In agriculture, it may be evaluated or employed as a fumigant/biocide to control pests and pathogens, subject to local regulations. In cleaning and personal care, it can appear as a fragrance note or an intermediate in formulation chemistry for specialty products. In industrial chemical manufacturing, it is commonly used as a building block for further synthetic transformations involving thiourea-type compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 55.11
    methanol 49.58
    isopropanol 48.54
    water 0.06
    ethyl acetate 125.38
    n-propanol 50.19
    acetone 288.77
    n-butanol 58.56
    acetonitrile 120.59
    DMF 394.57
    toluene 123.74
    isobutanol 49.31
    1,4-dioxane 208.86
    methyl acetate 159.68
    THF 364.74
    2-butanone 218.2
    n-pentanol 59.95
    sec-butanol 55.15
    n-hexane 29.66
    ethylene glycol 20.32
    NMP 446.85
    cyclohexane 48.35
    DMSO 470.79
    n-butyl acetate 198.66
    n-octanol 67.81
    chloroform 458.99
    n-propyl acetate 122.69
    acetic acid 134.65
    dichloromethane 462.41
    cyclohexanone 343.69
    propylene glycol 26.81
    isopropyl acetate 90.27
    DMAc 335.11
    2-ethoxyethanol 89.64
    isopentanol 61.2
    n-heptane 33.89
    ethyl formate 100.97
    1,2-dichloroethane 296.79
    n-hexanol 82.65
    2-methoxyethanol 119.77
    isobutyl acetate 88.26
    tetrachloromethane 72.86
    n-pentyl acetate 126.32
    transcutol 368.09
    n-heptanol 47.61
    ethylbenzene 83.71
    MIBK 109.56
    2-propoxyethanol 129.68
    tert-butanol 76.14
    MTBE 115.02
    2-butoxyethanol 92.23
    propionic acid 78.65
    o-xylene 93.91
    formic acid 23.64
    diethyl ether 93.25
    m-xylene 89.85
    p-xylene 122.86
    chlorobenzene 222.45
    dimethyl carbonate 64.65
    n-octane 18.07
    formamide 38.52
    cyclopentanone 470.22
    2-pentanone 169.38
    anisole 156.26
    cyclopentyl methyl ether 166.73
    gamma-butyrolactone 386.72
    1-methoxy-2-propanol 99.89
    pyridine 303.08
    3-pentanone 142.12
    furfural 420.78
    n-dodecane 16.36
    diethylene glycol 90.92
    diisopropyl ether 46.18
    tert-amyl alcohol 75.23
    acetylacetone 224.09
    n-hexadecane 19.24
    acetophenone 180.84
    methyl propionate 115.73
    isopentyl acetate 172.94
    trichloroethylene 690.21
    n-nonanol 60.58
    cyclohexanol 90.52
    benzyl alcohol 112.4
    2-ethylhexanol 82.1
    isooctanol 43.66
    dipropyl ether 101.28
    1,2-dichlorobenzene 217.45
    ethyl lactate 61.16
    propylene carbonate 215.54
    n-methylformamide 110.32
    2-pentanol 46.77
    n-pentane 22.29
    1-propoxy-2-propanol 126.68
    1-methoxy-2-propyl acetate 151.1
    2-(2-methoxypropoxy) propanol 137.75
    mesitylene 66.26
    ε-caprolactone 235.39
    p-cymene 80.2
    epichlorohydrin 374.64
    1,1,1-trichloroethane 304.4
    2-aminoethanol 32.37
    morpholine-4-carbaldehyde 331.91
    sulfolane 539.54
    2,2,4-trimethylpentane 19.44
    2-methyltetrahydrofuran 255.93
    n-hexyl acetate 174.67
    isooctane 15.09
    2-(2-butoxyethoxy)ethanol 157.94
    sec-butyl acetate 85.59
    tert-butyl acetate 115.84
    decalin 34.4
    glycerin 41.97
    diglyme 315.87
    acrylic acid 96.33
    isopropyl myristate 78.79
    n-butyric acid 111.94
    acetyl acetate 109.99
    di(2-ethylhexyl) phthalate 81.11
    ethyl propionate 96.68
    nitromethane 257.08
    1,2-diethoxyethane 180.02
    benzonitrile 211.2
    trioctyl phosphate 54.74
    1-bromopropane 163.35
    gamma-valerolactone 400.34
    n-decanol 48.58
    triethyl phosphate 76.13
    4-methyl-2-pentanol 37.37
    propionitrile 96.11
    vinylene carbonate 202.77
    1,1,2-trichlorotrifluoroethane 265.38
    DMS 147.83
    cumene 63.34
    2-octanol 45.35
    2-hexanone 169.1
    octyl acetate 93.72
    limonene 114.45
    1,2-dimethoxyethane 230.06
    ethyl orthosilicate 73.68
    tributyl phosphate 75.84
    diacetone alcohol 128.19
    N,N-dimethylaniline 123.36
    acrylonitrile 144.73
    aniline 121.21
    1,3-propanediol 46.99
    bromobenzene 275.12
    dibromomethane 316.33
    1,1,2,2-tetrachloroethane 477.86
    2-methyl-cyclohexyl acetate 128.74
    tetrabutyl urea 108.57
    diisobutyl methanol 60.18
    2-phenylethanol 124.15
    styrene 118.58
    dioctyl adipate 120.04
    dimethyl sulfate 148.85
    ethyl butyrate 133.17
    methyl lactate 64.52
    butyl lactate 99.16
    diethyl carbonate 96.33
    propanediol butyl ether 107.52
    triethyl orthoformate 99.28
    p-tert-butyltoluene 75.63
    methyl 4-tert-butylbenzoate 132.63
    morpholine 203.84
    tert-butylamine 53.19
    n-dodecanol 42.12
    dimethoxymethane 146.66
    ethylene carbonate 142.18
    cyrene 139.4
    2-ethoxyethyl acetate 154.12
    2-ethylhexyl acetate 151.52
    1,2,4-trichlorobenzene 275.03
    4-methylpyridine 295.68
    dibutyl ether 124.22
    2,6-dimethyl-4-heptanol 60.18
    DEF 182.37
    dimethyl isosorbide 245.17
    tetrachloroethylene 272.75
    eugenol 147.33
    triacetin 161.84
    span 80 126.82
    1,4-butanediol 31.48
    1,1-dichloroethane 264.98
    2-methyl-1-pentanol 65.98
    methyl formate 110.93
    2-methyl-1-butanol 59.07
    n-decane 24.1
    butyronitrile 115.69
    3,7-dimethyl-1-octanol 77.56
    1-chlorooctane 85.27
    1-chlorotetradecane 40.66
    n-nonane 25.15
    undecane 19.04
    tert-butylcyclohexane 30.23
    cyclooctane 22.36
    cyclopentanol 101.96
    tetrahydropyran 204.03
    tert-amyl methyl ether 99.85
    2,5,8-trioxanonane 228.38
    1-hexene 77.27
    2-isopropoxyethanol 80.59
    2,2,2-trifluoroethanol 43.97
    methyl butyrate 149.57

    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