Amyl isothiocyanate

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  • Identifiers

    CAS number
    629-12-9

    Molecular formula
    C6H11NS

    SMILES
    CCCCCN=C=S

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Green 93.02%
    Pungent 83.93%
    Radish 78.14%
    Vegetable 56.16%
    Fatty 38.01%
    Cabbage 36.61%
    Metallic 29.62%
    Sulfurous 27.67%
    Leafy 27.03%
    Tomato 26.77%

     

    Flavor
    Green 82.76%
    Fatty 41.31%
    Vegetable 39.25%
    Earthy 39.16%
    Citrus 38.28%
    Spicy 35.23%
    Fruity 35.04%
    Pungent 33.67%
    Floral 32.5%
    Woody 30.43%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    8.77 (weak base)

    Molecular weight
    129.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point

    • 117.00 to 119.00 °C. @ 70.00 mm Hg

    Flash point

    • 65.42 ˚C est.

    Solubility expt.

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

  • Synonyms

    • Pentyl isothiocyanate
    • 629-12-9
    • 1-Isothiocyanatopentane
    • Amyl isothiocyanate
    • 1-pentyl isothiocyanate
    • n-Amyl isothiocyanate
    • n-Pentyl isothiocyanate
    • Pentane, 1-isothiocyanato-
    • KL6U8NL15R
    • 1-isothiocyanato-pentane
    • EINECS 211-075-6
    • FEMA NO. 4417
    • DTXSID10212071
    • AMYL ISOTHIOCYANATE [FHFI]
    • ISOTHIOCYANIC ACID, PENTYL ESTER
    • pentylisothiocyanate
    • MFCD00014444
    • UNII-KL6U8NL15R
    • 1-Isothiocyanatopentane #
    • SCHEMBL175645
    • CHEMBL1814589
    • DTXCID10134562
    • BBL027805
    • GEO-02897
    • STK802154
    • AKOS000212508
    • BP-12930
    • DB-054327
    • NS00022579
    • Q27282319
    • 211-075-6

  • Applications

    Amyl isothiocyanate (CAS 629-12-9) is used as an odorant in fragrance applications and flavors, notably in perfumes, cosmetics, and aroma formulations where its spicy, green note contributes to complex profiles. It may also serve as a reactive intermediate in organic synthesis, enabling the formation of thioureas and related derivatives. In coatings, inks, and adhesives, it can be employed to introduce isothiocyanate functionality for post-application crosslinking or surface modification. Additionally, it is commonly evaluated as a building block in agrochemical research and may be explored for agricultural applications where permitted by local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 182.21
    methanol 173.58
    isopropanol 107.6
    water 0.15
    ethyl acetate 243.72
    n-propanol 138.16
    acetone 590.32
    n-butanol 130.79
    acetonitrile 240.39
    DMF 700.59
    toluene 279.49
    isobutanol 94.65
    1,4-dioxane 673.17
    methyl acetate 254.98
    THF 851.49
    2-butanone 344.65
    n-pentanol 110.0
    sec-butanol 102.42
    n-hexane 38.29
    ethylene glycol 44.95
    NMP 588.86
    cyclohexane 123.62
    DMSO 869.33
    n-butyl acetate 309.61
    n-octanol 47.14
    chloroform 1105.42
    n-propyl acetate 205.3
    acetic acid 371.23
    dichloromethane 861.06
    cyclohexanone 544.67
    propylene glycol 52.35
    isopropyl acetate 155.0
    DMAc 491.76
    2-ethoxyethanol 194.66
    isopentanol 114.7
    n-heptane 30.1
    ethyl formate 162.08
    1,2-dichloroethane 688.49
    n-hexanol 133.62
    2-methoxyethanol 309.94
    isobutyl acetate 137.55
    tetrachloromethane 192.0
    n-pentyl acetate 114.89
    transcutol 817.1
    n-heptanol 50.77
    ethylbenzene 101.71
    MIBK 142.68
    2-propoxyethanol 259.93
    tert-butanol 160.67
    MTBE 213.27
    2-butoxyethanol 129.52
    propionic acid 152.7
    o-xylene 125.98
    formic acid 92.05
    diethyl ether 262.16
    m-xylene 124.82
    p-xylene 146.08
    chlorobenzene 429.32
    dimethyl carbonate 98.11
    n-octane 8.36
    formamide 144.19
    cyclopentanone 629.33
    2-pentanone 263.79
    anisole 238.82
    cyclopentyl methyl ether 291.39
    gamma-butyrolactone 505.89
    1-methoxy-2-propanol 182.99
    pyridine 821.93
    3-pentanone 221.45
    furfural 671.34
    n-dodecane 6.05
    diethylene glycol 197.91
    diisopropyl ether 66.51
    tert-amyl alcohol 124.9
    acetylacetone 370.97
    n-hexadecane 7.28
    acetophenone 235.24
    methyl propionate 170.32
    isopentyl acetate 249.21
    trichloroethylene 1499.69
    n-nonanol 47.19
    cyclohexanol 154.13
    benzyl alcohol 164.36
    2-ethylhexanol 95.96
    isooctanol 43.77
    dipropyl ether 168.25
    1,2-dichlorobenzene 355.37
    ethyl lactate 77.95
    propylene carbonate 273.36
    n-methylformamide 216.49
    2-pentanol 78.39
    n-pentane 33.13
    1-propoxy-2-propanol 191.03
    1-methoxy-2-propyl acetate 250.96
    2-(2-methoxypropoxy) propanol 165.01
    mesitylene 78.96
    ε-caprolactone 353.02
    p-cymene 73.4
    epichlorohydrin 685.11
    1,1,1-trichloroethane 675.99
    2-aminoethanol 83.13
    morpholine-4-carbaldehyde 576.58
    sulfolane 689.99
    2,2,4-trimethylpentane 18.0
    2-methyltetrahydrofuran 485.86
    n-hexyl acetate 137.93
    isooctane 12.86
    2-(2-butoxyethoxy)ethanol 210.84
    sec-butyl acetate 129.73
    tert-butyl acetate 186.44
    decalin 33.91
    glycerin 91.37
    diglyme 471.89
    acrylic acid 182.67
    isopropyl myristate 62.1
    n-butyric acid 229.88
    acetyl acetate 242.71
    di(2-ethylhexyl) phthalate 76.62
    ethyl propionate 139.87
    nitromethane 584.94
    1,2-diethoxyethane 328.31
    benzonitrile 273.21
    trioctyl phosphate 44.49
    1-bromopropane 327.17
    gamma-valerolactone 721.36
    n-decanol 35.02
    triethyl phosphate 87.98
    4-methyl-2-pentanol 51.37
    propionitrile 174.26
    vinylene carbonate 273.04
    1,1,2-trichlorotrifluoroethane 551.63
    DMS 186.86
    cumene 61.13
    2-octanol 31.91
    2-hexanone 229.43
    octyl acetate 73.79
    limonene 113.33
    1,2-dimethoxyethane 471.24
    ethyl orthosilicate 88.72
    tributyl phosphate 69.16
    diacetone alcohol 172.02
    N,N-dimethylaniline 147.3
    acrylonitrile 241.71
    aniline 249.16
    1,3-propanediol 121.19
    bromobenzene 535.78
    dibromomethane 580.28
    1,1,2,2-tetrachloroethane 1019.71
    2-methyl-cyclohexyl acetate 153.34
    tetrabutyl urea 91.33
    diisobutyl methanol 61.55
    2-phenylethanol 186.14
    styrene 184.91
    dioctyl adipate 117.0
    dimethyl sulfate 180.32
    ethyl butyrate 191.95
    methyl lactate 92.47
    butyl lactate 94.2
    diethyl carbonate 126.26
    propanediol butyl ether 117.84
    triethyl orthoformate 147.13
    p-tert-butyltoluene 69.53
    methyl 4-tert-butylbenzoate 130.33
    morpholine 634.13
    tert-butylamine 107.93
    n-dodecanol 27.72
    dimethoxymethane 282.17
    ethylene carbonate 212.79
    cyrene 162.54
    2-ethoxyethyl acetate 207.5
    2-ethylhexyl acetate 205.0
    1,2,4-trichlorobenzene 462.12
    4-methylpyridine 592.4
    dibutyl ether 110.94
    2,6-dimethyl-4-heptanol 61.55
    DEF 287.95
    dimethyl isosorbide 308.21
    tetrachloroethylene 718.65
    eugenol 154.92
    triacetin 184.19
    span 80 152.13
    1,4-butanediol 52.66
    1,1-dichloroethane 549.09
    2-methyl-1-pentanol 100.54
    methyl formate 183.64
    2-methyl-1-butanol 97.6
    n-decane 10.2
    butyronitrile 187.95
    3,7-dimethyl-1-octanol 62.96
    1-chlorooctane 50.74
    1-chlorotetradecane 21.61
    n-nonane 9.65
    undecane 7.47
    tert-butylcyclohexane 24.85
    cyclooctane 29.81
    cyclopentanol 168.89
    tetrahydropyran 603.4
    tert-amyl methyl ether 146.46
    2,5,8-trioxanonane 328.54
    1-hexene 114.91
    2-isopropoxyethanol 135.76
    2,2,2-trifluoroethanol 105.32
    methyl butyrate 198.16

    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