7-Isothiocyanatohept-1-ene

Overview IFRA Request a quote

  • Identifiers

    CAS number
    49776-82-1

    Molecular formula
    C8H13NS

    SMILES
    C=CCCCCCN=C=S

    Safety labels

  • Odor profile

    Fragrance
    Green 88.05%
    Pungent 75.06%
    Radish 66.05%
    Fatty 55.0%
    Vegetable 42.82%
    Cabbage 29.86%
    Metallic 29.52%
    Aldehydic 25.49%
    Leafy 25.43%
    Citrus 24.31%

     

    Flavor
    Green 22.82%
    Citrus 22.31%
    Radish 20.88%
    Pumpkin 20.67%
    Horseradish 20.36%
    Oriental 19.97%
    Dewy 19.91%
    Biscuit 19.62%
    Low 19.61%
    Nitrile 19.55%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.0

    pKa est.
    8.9 (weak base)

    Molecular weight
    155.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    231°C

    Flash point

    • 86.1 ˚C est.

  • Synonyms

    • 7-isothiocyanatohept-1-ene
    • 7-Isothiocyanato-1-heptene
    • 6-Heptenyl isothiocyanate
    • 49776-82-1
    • 1-Heptene, 7-isothiocyanato-
    • CHEMBL3593945
    • SCHEMBL20854898
    • DTXSID70468739
    • BDBM50104732
    • 49776-82-1

  • Applications

    7-Isothiocyanatohept-1-ene (CAS 49776-82-1) is primarily used as a reactive intermediate in organic synthesis, enabling formation of thiourea and other sulfur-nitrogen linkages. In industry, it is commonly evaluated as a functional monomer or crosslinking agent for polymers and coatings, where the isothiocyanate group can react with amines to build covalent networks or to graft functionalities onto surfaces. It may serve in adhesive formulations as a reactive linker, and in surface-chemistry applications for immobilizing amine-containing species. Additionally, due to its terminal alkene, it can participate in further functionalization or polymerization steps, supporting applications in specialty polymers and coatings. It may also be encountered as an intermediate in the synthesis of fragrance-related or bioactive thiourea compounds, but detailed uses depend on regulatory and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 185.77
    methanol 141.17
    isopropanol 139.58
    water 0.02
    ethyl acetate 341.73
    n-propanol 154.02
    acetone 996.53
    n-butanol 155.61
    acetonitrile 229.21
    DMF 735.73
    toluene 356.61
    isobutanol 114.15
    1,4-dioxane 609.33
    methyl acetate 297.26
    THF 1221.94
    2-butanone 591.01
    n-pentanol 146.21
    sec-butanol 131.66
    n-hexane 39.64
    ethylene glycol 28.33
    NMP 699.61
    cyclohexane 114.28
    DMSO 2000.27
    n-butyl acetate 417.42
    n-octanol 69.61
    chloroform 1163.06
    n-propyl acetate 277.33
    acetic acid 240.0
    dichloromethane 1222.79
    cyclohexanone 926.59
    propylene glycol 58.05
    isopropyl acetate 197.52
    DMAc 511.51
    2-ethoxyethanol 226.81
    isopentanol 141.29
    n-heptane 45.33
    ethyl formate 177.46
    1,2-dichloroethane 918.63
    n-hexanol 182.31
    2-methoxyethanol 317.4
    isobutyl acetate 170.94
    tetrachloromethane 175.14
    n-pentyl acetate 188.47
    transcutol 1445.69
    n-heptanol 67.72
    ethylbenzene 122.39
    MIBK 225.66
    2-propoxyethanol 301.38
    tert-butanol 195.85
    MTBE 260.68
    2-butoxyethanol 146.1
    propionic acid 144.07
    o-xylene 167.11
    formic acid 39.01
    diethyl ether 333.5
    m-xylene 182.78
    p-xylene 159.8
    chlorobenzene 472.63
    dimethyl carbonate 103.03
    n-octane 12.01
    formamide 78.17
    cyclopentanone 1080.05
    2-pentanone 473.1
    anisole 248.28
    cyclopentyl methyl ether 462.77
    gamma-butyrolactone 763.17
    1-methoxy-2-propanol 245.53
    pyridine 791.85
    3-pentanone 351.41
    furfural 689.8
    n-dodecane 8.46
    diethylene glycol 195.98
    diisopropyl ether 84.67
    tert-amyl alcohol 157.82
    acetylacetone 552.12
    n-hexadecane 10.34
    acetophenone 261.12
    methyl propionate 242.09
    isopentyl acetate 317.19
    trichloroethylene 1729.51
    n-nonanol 65.07
    cyclohexanol 218.1
    benzyl alcohol 184.84
    2-ethylhexanol 132.43
    isooctanol 58.78
    dipropyl ether 240.68
    1,2-dichlorobenzene 394.69
    ethyl lactate 92.8
    propylene carbonate 333.63
    n-methylformamide 197.85
    2-pentanol 113.57
    n-pentane 35.06
    1-propoxy-2-propanol 263.61
    1-methoxy-2-propyl acetate 331.13
    2-(2-methoxypropoxy) propanol 209.93
    mesitylene 110.57
    ε-caprolactone 475.39
    p-cymene 91.31
    epichlorohydrin 951.73
    1,1,1-trichloroethane 771.86
    2-aminoethanol 63.31
    morpholine-4-carbaldehyde 588.05
    sulfolane 1126.38
    2,2,4-trimethylpentane 18.29
    2-methyltetrahydrofuran 726.15
    n-hexyl acetate 220.09
    isooctane 15.03
    2-(2-butoxyethoxy)ethanol 292.5
    sec-butyl acetate 163.74
    tert-butyl acetate 245.26
    decalin 36.91
    glycerin 82.88
    diglyme 616.12
    acrylic acid 135.79
    isopropyl myristate 86.1
    n-butyric acid 240.78
    acetyl acetate 233.38
    di(2-ethylhexyl) phthalate 91.13
    ethyl propionate 182.73
    nitromethane 527.71
    1,2-diethoxyethane 506.84
    benzonitrile 304.0
    trioctyl phosphate 61.0
    1-bromopropane 466.36
    gamma-valerolactone 884.56
    n-decanol 50.52
    triethyl phosphate 104.37
    4-methyl-2-pentanol 68.59
    propionitrile 187.39
    vinylene carbonate 296.26
    1,1,2-trichlorotrifluoroethane 544.37
    DMS 205.83
    cumene 74.44
    2-octanol 48.59
    2-hexanone 341.53
    octyl acetate 104.96
    limonene 151.8
    1,2-dimethoxyethane 503.56
    ethyl orthosilicate 103.82
    tributyl phosphate 86.78
    diacetone alcohol 249.75
    N,N-dimethylaniline 163.6
    acrylonitrile 243.26
    aniline 280.77
    1,3-propanediol 110.44
    bromobenzene 604.5
    dibromomethane 882.43
    1,1,2,2-tetrachloroethane 1237.52
    2-methyl-cyclohexyl acetate 189.52
    tetrabutyl urea 126.17
    diisobutyl methanol 88.25
    2-phenylethanol 194.7
    styrene 198.46
    dioctyl adipate 148.06
    dimethyl sulfate 248.04
    ethyl butyrate 245.09
    methyl lactate 110.09
    butyl lactate 139.02
    diethyl carbonate 140.72
    propanediol butyl ether 172.71
    triethyl orthoformate 173.26
    p-tert-butyltoluene 87.3
    methyl 4-tert-butylbenzoate 162.14
    morpholine 657.28
    tert-butylamine 122.48
    n-dodecanol 41.02
    dimethoxymethane 390.32
    ethylene carbonate 233.88
    cyrene 209.85
    2-ethoxyethyl acetate 297.16
    2-ethylhexyl acetate 256.57
    1,2,4-trichlorobenzene 477.3
    4-methylpyridine 676.87
    dibutyl ether 180.96
    2,6-dimethyl-4-heptanol 88.25
    DEF 378.37
    dimethyl isosorbide 401.23
    tetrachloroethylene 723.85
    eugenol 179.15
    triacetin 250.45
    span 80 189.56
    1,4-butanediol 57.09
    1,1-dichloroethane 718.89
    2-methyl-1-pentanol 123.67
    methyl formate 177.67
    2-methyl-1-butanol 124.66
    n-decane 14.7
    butyronitrile 237.54
    3,7-dimethyl-1-octanol 92.1
    1-chlorooctane 84.29
    1-chlorotetradecane 32.2
    n-nonane 14.85
    undecane 10.52
    tert-butylcyclohexane 28.34
    cyclooctane 29.88
    cyclopentanol 221.35
    tetrahydropyran 798.74
    tert-amyl methyl ether 177.55
    2,5,8-trioxanonane 410.51
    1-hexene 152.49
    2-isopropoxyethanol 171.97
    2,2,2-trifluoroethanol 62.89
    methyl butyrate 262.53

    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