Octyl isothiocyanate

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  • Identifiers

    CAS number
    4430-45-9

    Molecular formula
    C9H17NS

    SMILES
    CCCCCCCCN=C=S

    Safety labels

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Green 86.68%
    Pungent 62.77%
    Fatty 57.35%
    Radish 56.45%
    Vegetable 43.15%
    Citrus 33.73%
    Aldehydic 31.52%
    Fresh 30.97%
    Metallic 30.53%
    Cabbage 28.21%

     

    Flavor
    Green 39.72%
    Citrus 25.85%
    Fatty 24.85%
    Waxy 24.48%
    Herbal 22.2%
    Low 19.88%
    Coumarinic 19.86%
    Grapefruit peel 19.81%
    Incense 19.75%
    Dewy 19.67%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    5.0

    pKa est.
    8.97 (weak base)

    Molecular weight
    171.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    251°C

    Flash point

    • 99.16 ˚C est.

  • Synonyms

    • Octyl isothiocyanate
    • 4430-45-9
    • 1-Isothiocyanatooctane
    • n-Octyl isothiocyanate
    • 1-octyl isothiocyanate
    • Isothiocyanic acid, octyl ester
    • 9I83N3TI03
    • EINECS 224-625-5
    • DTXSID10196120
    • RefChem:167885
    • DTXCID20118611
    • 224-625-5
    • YEZHGQZHWKJPCM-UHFFFAOYSA-N
    • octylisothiocyanate
    • MFCD00041139
    • octanisothiocyanate
    • Octane, 1-isothiocyanato-
    • n-octylisothiocyanate
    • 1-Isothiocyanatooctane #
    • SCHEMBL331051
    • UNII-9I83N3TI03
    • CHEMBL2285740
    • octyl isothiocyanate, AldrichCPR
    • Isothiocyanic Acid n-Octyl Ester
    • SBB058874
    • AKOS003354787
    • MS-20180
    • SY048573
    • DB-051207
    • NS00031409
    • O0464
    • ST51039946
    • D91876
    • EN300-7692016
    • F009554
    • 4430-45-9

  • Applications

    Octyl isothiocyanate (CAS 4430-45-9) is primarily used as a chemical synthesis intermediate, providing an isothiocyanate handle to prepare thiourea derivatives and related compounds in research and manufacturing. It is also encountered as a specialty odorant or fragrance precursor in perfumery and some flavor applications at trace levels, leveraging its pungent, spicy ITC note. In agrochemical development, it is evaluated as a building block for bioactive compounds and pesticidal research, exploiting the reactivity of the ITC group. Additionally, it can serve in coatings, inks, or polymer applications as a reactive site for surface functionalization or crosslinking with amines to yield thiourea‑functionalized materials. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 519.64
    methanol 300.8
    isopropanol 486.58
    water 0.01
    ethyl acetate 1302.41
    n-propanol 478.22
    acetone 3305.77
    n-butanol 488.15
    acetonitrile 754.73
    DMF 1760.69
    toluene 1108.41
    isobutanol 376.75
    1,4-dioxane 1997.38
    methyl acetate 988.93
    THF 4033.82
    2-butanone 1920.76
    n-pentanol 409.8
    sec-butanol 434.88
    n-hexane 254.96
    ethylene glycol 37.51
    NMP 1569.02
    cyclohexane 768.51
    DMSO 3819.14
    n-butyl acetate 1655.49
    n-octanol 220.04
    chloroform 3528.73
    n-propyl acetate 1036.18
    acetic acid 544.04
    dichloromethane 3624.32
    cyclohexanone 3611.65
    propylene glycol 99.57
    isopropyl acetate 794.62
    DMAc 1023.0
    2-ethoxyethanol 522.38
    isopentanol 466.94
    n-heptane 265.32
    ethyl formate 546.19
    1,2-dichloroethane 2955.02
    n-hexanol 615.47
    2-methoxyethanol 752.62
    isobutyl acetate 602.72
    tetrachloromethane 675.63
    n-pentyl acetate 739.47
    transcutol 2957.59
    n-heptanol 216.5
    ethylbenzene 418.78
    MIBK 783.25
    2-propoxyethanol 830.23
    tert-butanol 718.14
    MTBE 1107.21
    2-butoxyethanol 425.05
    propionic acid 415.99
    o-xylene 494.37
    formic acid 49.91
    diethyl ether 1500.75
    m-xylene 552.3
    p-xylene 576.49
    chlorobenzene 1385.41
    dimethyl carbonate 245.55
    n-octane 65.14
    formamide 116.97
    cyclopentanone 3391.59
    2-pentanone 1786.21
    anisole 698.65
    cyclopentyl methyl ether 1824.19
    gamma-butyrolactone 2260.4
    1-methoxy-2-propanol 636.5
    pyridine 2529.9
    3-pentanone 1247.23
    furfural 1704.71
    n-dodecane 33.75
    diethylene glycol 376.68
    diisopropyl ether 391.26
    tert-amyl alcohol 510.97
    acetylacetone 1738.27
    n-hexadecane 42.52
    acetophenone 711.14
    methyl propionate 789.11
    isopentyl acetate 1156.43
    trichloroethylene 4886.54
    n-nonanol 200.94
    cyclohexanol 833.81
    benzyl alcohol 449.32
    2-ethylhexanol 468.39
    isooctanol 195.28
    dipropyl ether 1124.03
    1,2-dichlorobenzene 1081.92
    ethyl lactate 227.62
    propylene carbonate 1029.67
    n-methylformamide 427.0
    2-pentanol 408.53
    n-pentane 181.53
    1-propoxy-2-propanol 823.82
    1-methoxy-2-propyl acetate 1001.67
    2-(2-methoxypropoxy) propanol 431.21
    mesitylene 356.48
    ε-caprolactone 1727.43
    p-cymene 310.06
    epichlorohydrin 2695.78
    1,1,1-trichloroethane 2903.42
    2-aminoethanol 116.09
    morpholine-4-carbaldehyde 1470.45
    sulfolane 3064.82
    2,2,4-trimethylpentane 66.75
    2-methyltetrahydrofuran 2638.79
    n-hexyl acetate 760.6
    isooctane 60.35
    2-(2-butoxyethoxy)ethanol 633.0
    sec-butyl acetate 588.43
    tert-butyl acetate 925.33
    decalin 166.26
    glycerin 128.32
    diglyme 1534.03
    acrylic acid 321.04
    isopropyl myristate 295.12
    n-butyric acid 808.64
    acetyl acetate 755.45
    di(2-ethylhexyl) phthalate 216.72
    ethyl propionate 657.24
    nitromethane 1238.36
    1,2-diethoxyethane 1597.74
    benzonitrile 881.19
    trioctyl phosphate 170.32
    1-bromopropane 1859.19
    gamma-valerolactone 2804.83
    n-decanol 144.84
    triethyl phosphate 299.53
    4-methyl-2-pentanol 235.71
    propionitrile 665.18
    vinylene carbonate 828.67
    1,1,2-trichlorotrifluoroethane 1346.82
    DMS 540.73
    cumene 234.33
    2-octanol 169.05
    2-hexanone 1260.83
    octyl acetate 332.68
    limonene 568.22
    1,2-dimethoxyethane 1489.03
    ethyl orthosilicate 307.5
    tributyl phosphate 247.14
    diacetone alcohol 743.98
    N,N-dimethylaniline 400.53
    acrylonitrile 724.48
    aniline 759.38
    1,3-propanediol 252.14
    bromobenzene 1897.56
    dibromomethane 2722.83
    1,1,2,2-tetrachloroethane 3667.85
    2-methyl-cyclohexyl acetate 597.8
    tetrabutyl urea 328.49
    diisobutyl methanol 311.69
    2-phenylethanol 505.06
    styrene 660.23
    dioctyl adipate 436.49
    dimethyl sulfate 510.81
    ethyl butyrate 940.77
    methyl lactate 228.25
    butyl lactate 410.87
    diethyl carbonate 460.43
    propanediol butyl ether 376.53
    triethyl orthoformate 588.82
    p-tert-butyltoluene 297.61
    methyl 4-tert-butylbenzoate 430.78
    morpholine 2302.7
    tert-butylamine 484.4
    n-dodecanol 114.66
    dimethoxymethane 1044.65
    ethylene carbonate 741.63
    cyrene 407.97
    2-ethoxyethyl acetate 918.96
    2-ethylhexyl acetate 952.56
    1,2,4-trichlorobenzene 1240.31
    4-methylpyridine 2138.55
    dibutyl ether 810.02
    2,6-dimethyl-4-heptanol 311.69
    DEF 1327.27
    dimethyl isosorbide 940.23
    tetrachloroethylene 2299.45
    eugenol 382.87
    triacetin 667.28
    span 80 457.99
    1,4-butanediol 107.76
    1,1-dichloroethane 2677.16
    2-methyl-1-pentanol 351.35
    methyl formate 371.92
    2-methyl-1-butanol 385.21
    n-decane 70.19
    butyronitrile 911.75
    3,7-dimethyl-1-octanol 282.75
    1-chlorooctane 331.49
    1-chlorotetradecane 111.23
    n-nonane 79.47
    undecane 45.6
    tert-butylcyclohexane 122.81
    cyclooctane 189.98
    cyclopentanol 785.85
    tetrahydropyran 3286.7
    tert-amyl methyl ether 679.67
    2,5,8-trioxanonane 871.51
    1-hexene 781.64
    2-isopropoxyethanol 417.4
    2,2,2-trifluoroethanol 133.2
    methyl butyrate 986.38

    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