5-Hexenyl isothiocyanate

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  • Identifiers

    CAS number
    49776-81-0

    Molecular formula
    C7H11NS

    SMILES
    C=CCCCCN=C=S

  • Odor profile

    Fragrance
    Green 89.84%
    Pungent 80.95%
    Radish 72.22%
    Fatty 49.75%
    Vegetable 46.03%
    Cabbage 31.75%
    Metallic 29.01%
    Leafy 25.68%
    Spicy 23.42%
    Sulfurous 23.33%

     

    Flavor
    Horseradish 27.5%
    Pungent 23.9%
    Mustard 23.53%
    Radish 22.86%
    Green 21.58%
    Pumpkin 20.69%
    Biscuit 20.15%
    Nitrile 20.13%
    Gooseberry 20.11%
    Oriental 19.84%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    8.69 (weak base)

    Molecular weight
    141.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point

    • 213.00 to 214.00 °C. @ 760.00 mm Hg

    Flash point

    • 78.31 ˚C est.

    Solubility expt.

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

  • Synonyms

    • 5-hexenyl isothiocyanate
    • 6-isothiocyanatohex-1-ene
    • 49776-81-0
    • 5-HEXEN-1-YL ISOTHIOCYANATE
    • 6-Isothiocyanato-1-hexene
    • 1-Hexene, 6-isothiocyanato-
    • FEMA No. 4421
    • UNII-G1Q3G6DQPO
    • G1Q3G6DQPO
    • 5-Hexenyl isothiocyanate [FIFH]
    • CHEMBL3593944
    • DTXSID90198041
    • 5-HEXENYL ISOTHIOCYANATE [FHFI]
    • 5-Hexenyl isothiocyanate (FIFH)
    • 5-HeITC
    • SCHEMBL2680018
    • DTXCID20120532
    • WRFHVMFZOJHYGN-UHFFFAOYSA-N
    • BDBM50104733
    • NS00126424
    • Q27278609

  • Applications

    5-Hexenyl isothiocyanate is used primarily as a reactive intermediate in polymer and materials chemistry, enabling the introduction of thiourea linkages by reaction with amines to give thiourea-containing polymers and crosslinked networks; the 5-hexenyl (allyl) end provides a handle for post-functionalization or for radical/thiol-ene polymerization, allowing incorporation into coatings, inks, and adhesive formulations as a covalent crosslinker or functional monomer; in fragrance chemistry, it serves as a building block for odor-active compounds and fragrance libraries; in industrial manufacturing, it is employed as an intermediate to synthesize specialty chemicals; Chemical name: 5-Hexenyl isothiocyanate; CAS: 49776-81-0.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 99.16
    methanol 80.52
    isopropanol 76.17
    water 0.03
    ethyl acetate 214.0
    n-propanol 82.15
    acetone 612.57
    n-butanol 86.58
    acetonitrile 148.58
    DMF 613.84
    toluene 206.55
    isobutanol 66.54
    1,4-dioxane 410.5
    methyl acetate 203.41
    THF 791.03
    2-butanone 348.94
    n-pentanol 87.44
    sec-butanol 71.93
    n-hexane 28.27
    ethylene glycol 21.82
    NMP 576.65
    cyclohexane 74.22
    DMSO 1173.72
    n-butyl acetate 261.55
    n-octanol 51.52
    chloroform 732.47
    n-propyl acetate 185.58
    acetic acid 184.51
    dichloromethane 707.68
    cyclohexanone 548.48
    propylene glycol 35.27
    isopropyl acetate 143.2
    DMAc 467.42
    2-ethoxyethanol 150.16
    isopentanol 87.2
    n-heptane 32.03
    ethyl formate 114.13
    1,2-dichloroethane 566.29
    n-hexanol 110.86
    2-methoxyethanol 196.02
    isobutyl acetate 132.64
    tetrachloromethane 111.94
    n-pentyl acetate 131.1
    transcutol 912.03
    n-heptanol 46.6
    ethylbenzene 85.07
    MIBK 163.88
    2-propoxyethanol 199.36
    tert-butanol 123.04
    MTBE 177.42
    2-butoxyethanol 108.55
    propionic acid 95.51
    o-xylene 110.36
    formic acid 34.4
    diethyl ether 194.34
    m-xylene 120.11
    p-xylene 118.24
    chlorobenzene 309.66
    dimethyl carbonate 89.86
    n-octane 10.62
    formamide 63.15
    cyclopentanone 719.96
    2-pentanone 270.1
    anisole 186.55
    cyclopentyl methyl ether 285.58
    gamma-butyrolactone 519.74
    1-methoxy-2-propanol 153.45
    pyridine 477.74
    3-pentanone 226.37
    furfural 501.69
    n-dodecane 8.57
    diethylene glycol 148.36
    diisopropyl ether 60.65
    tert-amyl alcohol 96.39
    acetylacetone 390.4
    n-hexadecane 10.11
    acetophenone 207.29
    methyl propionate 163.64
    isopentyl acetate 221.66
    trichloroethylene 1097.11
    n-nonanol 50.07
    cyclohexanol 116.61
    benzyl alcohol 129.53
    2-ethylhexanol 87.56
    isooctanol 43.32
    dipropyl ether 155.75
    1,2-dichlorobenzene 283.9
    ethyl lactate 75.66
    propylene carbonate 245.36
    n-methylformamide 136.88
    2-pentanol 63.24
    n-pentane 24.19
    1-propoxy-2-propanol 172.62
    1-methoxy-2-propyl acetate 246.94
    2-(2-methoxypropoxy) propanol 168.68
    mesitylene 80.74
    ε-caprolactone 302.0
    p-cymene 69.74
    epichlorohydrin 597.45
    1,1,1-trichloroethane 506.91
    2-aminoethanol 42.34
    morpholine-4-carbaldehyde 473.2
    sulfolane 786.5
    2,2,4-trimethylpentane 16.94
    2-methyltetrahydrofuran 430.63
    n-hexyl acetate 160.88
    isooctane 14.61
    2-(2-butoxyethoxy)ethanol 215.67
    sec-butyl acetate 121.28
    tert-butyl acetate 189.04
    decalin 30.82
    glycerin 61.12
    diglyme 443.15
    acrylic acid 100.61
    isopropyl myristate 71.89
    n-butyric acid 152.17
    acetyl acetate 183.54
    di(2-ethylhexyl) phthalate 76.72
    ethyl propionate 130.36
    nitromethane 419.98
    1,2-diethoxyethane 335.51
    benzonitrile 206.38
    trioctyl phosphate 50.17
    1-bromopropane 266.03
    gamma-valerolactone 598.88
    n-decanol 40.05
    triethyl phosphate 87.5
    4-methyl-2-pentanol 49.28
    propionitrile 111.95
    vinylene carbonate 221.39
    1,1,2-trichlorotrifluoroethane 400.21
    DMS 177.38
    cumene 58.84
    2-octanol 35.7
    2-hexanone 228.98
    octyl acetate 84.66
    limonene 111.95
    1,2-dimethoxyethane 349.06
    ethyl orthosilicate 85.07
    tributyl phosphate 70.82
    diacetone alcohol 184.95
    N,N-dimethylaniline 136.57
    acrylonitrile 151.75
    aniline 170.55
    1,3-propanediol 69.77
    bromobenzene 390.48
    dibromomethane 486.54
    1,1,2,2-tetrachloroethane 788.08
    2-methyl-cyclohexyl acetate 149.73
    tetrabutyl urea 105.41
    diisobutyl methanol 64.91
    2-phenylethanol 142.08
    styrene 133.64
    dioctyl adipate 124.46
    dimethyl sulfate 221.57
    ethyl butyrate 171.41
    methyl lactate 86.71
    butyl lactate 101.91
    diethyl carbonate 111.23
    propanediol butyl ether 120.84
    triethyl orthoformate 129.32
    p-tert-butyltoluene 69.07
    methyl 4-tert-butylbenzoate 135.99
    morpholine 398.45
    tert-butylamine 80.69
    n-dodecanol 33.74
    dimethoxymethane 275.57
    ethylene carbonate 169.83
    cyrene 176.91
    2-ethoxyethyl acetate 214.34
    2-ethylhexyl acetate 181.35
    1,2,4-trichlorobenzene 354.2
    4-methylpyridine 385.92
    dibutyl ether 130.47
    2,6-dimethyl-4-heptanol 64.91
    DEF 257.71
    dimethyl isosorbide 331.34
    tetrachloroethylene 469.58
    eugenol 142.61
    triacetin 199.44
    span 80 150.31
    1,4-butanediol 38.92
    1,1-dichloroethane 441.86
    2-methyl-1-pentanol 87.08
    methyl formate 132.0
    2-methyl-1-butanol 72.88
    n-decane 13.6
    butyronitrile 135.74
    3,7-dimethyl-1-octanol 68.7
    1-chlorooctane 62.26
    1-chlorotetradecane 28.66
    n-nonane 13.31
    undecane 10.38
    tert-butylcyclohexane 24.18
    cyclooctane 22.43
    cyclopentanol 130.72
    tetrahydropyran 437.16
    tert-amyl methyl ether 126.37
    2,5,8-trioxanonane 328.54
    1-hexene 94.46
    2-isopropoxyethanol 123.53
    2,2,2-trifluoroethanol 56.71
    methyl butyrate 182.38

    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