Pent-4-en-1-yl thiocyanate

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  • Identifiers

    CAS number
    20243-54-3

    Molecular formula
    C6H9NS

    SMILES
    C=CCCCSC#N

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 49.05%
    Onion 48.54%
    Garlic 41.24%
    Pungent 34.81%
    Alliaceous 34.38%
    Green 33.33%
    Radish 32.61%
    Meaty 31.87%
    Roasted 28.87%
    Cooked 28.47%

     

    Flavor
    Sulfurous 29.84%
    Onion 27.51%
    Alliaceous 26.94%
    Garlic 24.04%
    Nitrile 20.67%
    Metallic 20.43%
    Greasy 20.15%
    Cooked 20.07%
    Turnup 19.93%
    Skunky 19.9%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    6.72 (neutral)

    Molecular weight
    127.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    210°C

    Flash point

    • 77.22 ˚C est.

  • Synonyms

    • 20243-54-3
    • Pent-4-en-1-yl thiocyanate
    • DTXSID80566179
    • RefChem:367899
    • DTXCID00516954
    • Pent-4-enyl Thiocyanate
    • 4-PENTENYL THIOCYANATE
    • 4-pent-enyl thiocyanate
    • SCHEMBL27971552
    • MFCD08457797
    • AKOS006290720
    • Thiocyanic acid, 4-penten-1-yl ester
    • 20243-54-3

  • Applications

    Pent-4-en-1-yl thiocyanate (CAS 20243-54-3) is primarily used as a versatile synthetic intermediate to introduce thiocyanate functionality into organic molecules. In organic synthesis, it is commonly used to access sulfur- and nitrogen-containing motifs, including dithiocarbamates, thioureas, and isothiocyanates, enabling routes to heterocycles and functionalized amine derivatives. The pent-4-en-1-yl fragment provides a handle for further functionalization and potential incorporation into polymer or coating formulations. In polymer and coatings research, it may serve as a reactive building block for sulfur-containing monomers or as a precursor to crosslinkable species in specialty coatings and adhesives. In fragrance and aroma chemistry, thiocyanate-bearing fragments can be explored as odorants or as precursors to aroma compounds, within the constraints of regulatory frameworks. Additionally, it can be employed as an intermediate in pharmaceutical and agrochemical synthesis to access sulfur- and nitrogen-containing heterocycles, subject to formulation limits and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 211.35
    methanol 260.71
    isopropanol 112.78
    water 1.3
    ethyl acetate 364.96
    n-propanol 157.87
    acetone 1165.69
    n-butanol 113.75
    acetonitrile 294.84
    DMF 1264.15
    toluene 197.7
    isobutanol 101.55
    1,4-dioxane 563.06
    methyl acetate 451.08
    THF 1229.04
    2-butanone 604.75
    n-pentanol 106.1
    sec-butanol 106.15
    n-hexane 20.56
    ethylene glycol 117.32
    NMP 1986.0
    cyclohexane 57.54
    DMSO 2938.24
    n-butyl acetate 427.62
    n-octanol 74.52
    chloroform 647.74
    n-propyl acetate 294.98
    acetic acid 625.88
    dichloromethane 654.54
    cyclohexanone 1118.11
    propylene glycol 126.22
    isopropyl acetate 190.16
    DMAc 770.64
    2-ethoxyethanol 230.23
    isopentanol 92.53
    n-heptane 23.36
    ethyl formate 276.64
    1,2-dichloroethane 626.16
    n-hexanol 144.17
    2-methoxyethanol 401.6
    isobutyl acetate 154.38
    tetrachloromethane 131.42
    n-pentyl acetate 214.63
    transcutol 1510.15
    n-heptanol 70.39
    ethylbenzene 90.01
    MIBK 182.62
    2-propoxyethanol 304.38
    tert-butanol 142.2
    MTBE 127.56
    2-butoxyethanol 173.81
    propionic acid 351.86
    o-xylene 127.84
    formic acid 267.55
    diethyl ether 148.35
    m-xylene 124.52
    p-xylene 120.66
    chlorobenzene 507.89
    dimethyl carbonate 198.94
    n-octane 7.66
    formamide 520.91
    cyclopentanone 1819.36
    2-pentanone 391.42
    anisole 255.26
    cyclopentyl methyl ether 437.66
    gamma-butyrolactone 1745.01
    1-methoxy-2-propanol 272.58
    pyridine 876.42
    3-pentanone 313.86
    furfural 1514.85
    n-dodecane 5.66
    diethylene glycol 262.17
    diisopropyl ether 53.07
    tert-amyl alcohol 124.44
    acetylacetone 722.61
    n-hexadecane 6.84
    acetophenone 338.1
    methyl propionate 324.96
    isopentyl acetate 299.65
    trichloroethylene 1560.9
    n-nonanol 62.48
    cyclohexanol 188.29
    benzyl alcohol 197.7
    2-ethylhexanol 106.12
    isooctanol 54.99
    dipropyl ether 145.85
    1,2-dichlorobenzene 495.62
    ethyl lactate 131.14
    propylene carbonate 716.72
    n-methylformamide 648.81
    2-pentanol 76.4
    n-pentane 13.8
    1-propoxy-2-propanol 248.55
    1-methoxy-2-propyl acetate 391.56
    2-(2-methoxypropoxy) propanol 246.45
    mesitylene 79.55
    ε-caprolactone 728.82
    p-cymene 83.25
    epichlorohydrin 1233.28
    1,1,1-trichloroethane 485.9
    2-aminoethanol 153.73
    morpholine-4-carbaldehyde 1109.51
    sulfolane 2530.88
    2,2,4-trimethylpentane 9.76
    2-methyltetrahydrofuran 711.83
    n-hexyl acetate 282.63
    isooctane 7.64
    2-(2-butoxyethoxy)ethanol 337.58
    sec-butyl acetate 156.44
    tert-butyl acetate 238.07
    decalin 25.85
    glycerin 197.36
    diglyme 701.14
    acrylic acid 466.92
    isopropyl myristate 87.87
    n-butyric acid 329.04
    acetyl acetate 343.69
    di(2-ethylhexyl) phthalate 112.94
    ethyl propionate 204.98
    nitromethane 1599.92
    1,2-diethoxyethane 362.21
    benzonitrile 365.49
    trioctyl phosphate 74.07
    1-bromopropane 172.03
    gamma-valerolactone 1567.79
    n-decanol 47.25
    triethyl phosphate 113.27
    4-methyl-2-pentanol 46.66
    propionitrile 196.29
    vinylene carbonate 641.7
    1,1,2-trichlorotrifluoroethane 980.05
    DMS 360.93
    cumene 60.05
    2-octanol 48.59
    2-hexanone 321.24
    octyl acetate 122.01
    limonene 133.52
    1,2-dimethoxyethane 423.24
    ethyl orthosilicate 104.7
    tributyl phosphate 112.16
    diacetone alcohol 286.21
    N,N-dimethylaniline 158.22
    acrylonitrile 387.74
    aniline 318.41
    1,3-propanediol 176.23
    bromobenzene 502.03
    dibromomethane 386.84
    1,1,2,2-tetrachloroethane 1078.88
    2-methyl-cyclohexyl acetate 204.89
    tetrabutyl urea 153.01
    diisobutyl methanol 66.6
    2-phenylethanol 219.63
    styrene 138.72
    dioctyl adipate 169.11
    dimethyl sulfate 527.07
    ethyl butyrate 263.44
    methyl lactate 209.13
    butyl lactate 186.55
    diethyl carbonate 160.67
    propanediol butyl ether 244.68
    triethyl orthoformate 172.81
    p-tert-butyltoluene 77.38
    methyl 4-tert-butylbenzoate 221.87
    morpholine 655.58
    tert-butylamine 81.6
    n-dodecanol 36.65
    dimethoxymethane 388.2
    ethylene carbonate 440.67
    cyrene 266.65
    2-ethoxyethyl acetate 389.81
    2-ethylhexyl acetate 257.04
    1,2,4-trichlorobenzene 601.39
    4-methylpyridine 686.13
    dibutyl ether 126.95
    2,6-dimethyl-4-heptanol 66.6
    DEF 435.74
    dimethyl isosorbide 505.95
    tetrachloroethylene 722.61
    eugenol 228.57
    triacetin 365.72
    span 80 224.39
    1,4-butanediol 84.08
    1,1-dichloroethane 402.73
    2-methyl-1-pentanol 90.81
    methyl formate 500.13
    2-methyl-1-butanol 93.15
    n-decane 9.47
    butyronitrile 167.45
    3,7-dimethyl-1-octanol 88.26
    1-chlorooctane 63.58
    1-chlorotetradecane 23.91
    n-nonane 9.57
    undecane 7.06
    tert-butylcyclohexane 18.82
    cyclooctane 17.3
    cyclopentanol 295.45
    tetrahydropyran 529.17
    tert-amyl methyl ether 107.05
    2,5,8-trioxanonane 464.29
    1-hexene 63.24
    2-isopropoxyethanol 150.82
    2,2,2-trifluoroethanol 252.55
    methyl butyrate 298.95

    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