Allyl thiohexanoate

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  • Identifiers

    CAS number
    156420-69-8

    Molecular formula
    C9H16OS

    SMILES
    CCCCCC(=O)SCC=C

  • Odor profile

    Fragrance
    Fruity 88.4%
    Tropical 66.09%
    Sulfurous 57.73%
    Green 54.32%
    Pineapple 43.99%
    Sweet 38.92%
    Cheesy 36.88%
    Onion 35.97%
    Fresh 29.11%
    Vegetable 28.93%

     

    Flavor
    Green 41.09%
    Onion 40.3%
    Sulfury 37.35%
    Garlic 35.4%
    Sulfurous 34.96%
    Metallic 29.35%
    Cabbage 28.24%
    Cooked 27.86%
    Roasted 25.06%
    Tomato 24.73%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    7.49 (neutral)

    Molecular weight
    172.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point

    • 195.00 to 196.00 °C. @ 760.00 mm Hg

    Flash point

    • 87.02 ˚C est.

    Solubility expt.

    • Soluble in heptane and triacetin; insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • Allyl thiohexanoate
    • 156420-69-8
    • 8KK7J07P1Z
    • Allylthiohexanoate
    • S-prop-2-enyl hexanethioate
    • UNII-8KK7J07P1Z
    • FEMA NO. 4076
    • ALLYL THIOHEXANOATE [FHFI]
    • DTXSID401019876
    • 2-(ALLYLSULFANYL)-1-HEPTENE HYDRATE
    • HEXANETHIOIC ACID, S-2-PROPENYL ESTER
    • HEXANETHIOIC ACID, S-2-PROPEN-1-YL ESTER
    • S-allyl thio-hexanoate
    • SCHEMBL18339131
    • CHEBI:173793
    • DTXCID501477744
    • Q27270681

  • Applications

    Allyl thiohexanoate (CAS 156420-69-8) is primarily used as an odorant in fragrance applications and as an intermediate in the synthesis of sulfur-containing aroma compounds. It may serve as a fragrance ingredient in cosmetics and personal care products, and as a scent additive in household and cleaning formulations. It can also be used in coatings and inks as a fragrance additive, and in polymer/plastic formulations as a fragrance-related intermediate or additive.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1308.63
    methanol 1091.62
    isopropanol 1075.54
    water 0.13
    ethyl acetate 1262.01
    n-propanol 1022.75
    acetone 2041.4
    n-butanol 1045.48
    acetonitrile 913.5
    DMF 2242.59
    toluene 809.05
    isobutanol 805.04
    1,4-dioxane 1701.33
    methyl acetate 1049.21
    THF 2416.3
    2-butanone 1544.83
    n-pentanol 841.46
    sec-butanol 996.99
    n-hexane 256.72
    ethylene glycol 124.14
    NMP 1619.69
    cyclohexane 497.09
    DMSO 1925.24
    n-butyl acetate 1683.41
    n-octanol 440.34
    chloroform 2296.18
    n-propyl acetate 945.62
    acetic acid 934.97
    dichloromethane 1928.22
    cyclohexanone 2404.88
    propylene glycol 249.93
    isopropyl acetate 737.74
    DMAc 1287.15
    2-ethoxyethanol 760.63
    isopentanol 919.74
    n-heptane 168.95
    ethyl formate 672.39
    1,2-dichloroethane 1475.77
    n-hexanol 1146.62
    2-methoxyethanol 1139.11
    isobutyl acetate 563.7
    tetrachloromethane 343.22
    n-pentyl acetate 739.88
    transcutol 3251.77
    n-heptanol 408.13
    ethylbenzene 440.54
    MIBK 709.93
    2-propoxyethanol 1274.17
    tert-butanol 1166.16
    MTBE 1146.31
    2-butoxyethanol 634.93
    propionic acid 708.61
    o-xylene 452.87
    formic acid 152.21
    diethyl ether 1282.75
    m-xylene 517.95
    p-xylene 542.09
    chlorobenzene 1030.56
    dimethyl carbonate 230.06
    n-octane 66.86
    formamide 261.23
    cyclopentanone 2046.7
    2-pentanone 1364.92
    anisole 715.73
    cyclopentyl methyl ether 1200.04
    gamma-butyrolactone 1675.37
    1-methoxy-2-propanol 949.27
    pyridine 1895.4
    3-pentanone 857.06
    furfural 1536.77
    n-dodecane 46.83
    diethylene glycol 641.77
    diisopropyl ether 360.09
    tert-amyl alcohol 994.95
    acetylacetone 1092.68
    n-hexadecane 55.82
    acetophenone 732.23
    methyl propionate 755.08
    isopentyl acetate 1252.87
    trichloroethylene 2843.01
    n-nonanol 376.25
    cyclohexanol 1184.51
    benzyl alcohol 632.38
    2-ethylhexanol 701.4
    isooctanol 339.37
    dipropyl ether 740.46
    1,2-dichlorobenzene 871.61
    ethyl lactate 297.17
    propylene carbonate 992.25
    n-methylformamide 730.18
    2-pentanol 797.8
    n-pentane 190.71
    1-propoxy-2-propanol 1092.74
    1-methoxy-2-propyl acetate 1025.25
    2-(2-methoxypropoxy) propanol 651.6
    mesitylene 322.97
    ε-caprolactone 1654.16
    p-cymene 294.96
    epichlorohydrin 1887.26
    1,1,1-trichloroethane 1615.04
    2-aminoethanol 356.14
    morpholine-4-carbaldehyde 1484.72
    sulfolane 1826.43
    2,2,4-trimethylpentane 79.55
    2-methyltetrahydrofuran 1923.3
    n-hexyl acetate 988.24
    isooctane 75.76
    2-(2-butoxyethoxy)ethanol 906.59
    sec-butyl acetate 624.76
    tert-butyl acetate 791.67
    decalin 165.8
    glycerin 303.34
    diglyme 1607.7
    acrylic acid 519.25
    isopropyl myristate 339.1
    n-butyric acid 1282.55
    acetyl acetate 610.61
    di(2-ethylhexyl) phthalate 299.54
    ethyl propionate 614.58
    nitromethane 1414.63
    1,2-diethoxyethane 1275.49
    benzonitrile 1014.38
    trioctyl phosphate 216.83
    1-bromopropane 1066.51
    gamma-valerolactone 2163.22
    n-decanol 266.56
    triethyl phosphate 288.45
    4-methyl-2-pentanol 413.0
    propionitrile 877.09
    vinylene carbonate 920.11
    1,1,2-trichlorotrifluoroethane 1046.3
    DMS 604.36
    cumene 270.9
    2-octanol 329.98
    2-hexanone 1098.45
    octyl acetate 421.39
    limonene 531.4
    1,2-dimethoxyethane 1505.89
    ethyl orthosilicate 293.49
    tributyl phosphate 296.29
    diacetone alcohol 788.44
    N,N-dimethylaniline 461.17
    acrylonitrile 927.02
    aniline 756.69
    1,3-propanediol 582.93
    bromobenzene 1136.4
    dibromomethane 1422.0
    1,1,2,2-tetrachloroethane 2149.46
    2-methyl-cyclohexyl acetate 618.9
    tetrabutyl urea 396.71
    diisobutyl methanol 380.47
    2-phenylethanol 716.71
    styrene 611.79
    dioctyl adipate 441.28
    dimethyl sulfate 378.9
    ethyl butyrate 808.28
    methyl lactate 305.97
    butyl lactate 545.9
    diethyl carbonate 469.41
    propanediol butyl ether 655.83
    triethyl orthoformate 517.74
    p-tert-butyltoluene 276.92
    methyl 4-tert-butylbenzoate 502.43
    morpholine 2163.26
    tert-butylamine 791.07
    n-dodecanol 203.2
    dimethoxymethane 872.0
    ethylene carbonate 771.09
    cyrene 501.98
    2-ethoxyethyl acetate 850.92
    2-ethylhexyl acetate 974.56
    1,2,4-trichlorobenzene 993.97
    4-methylpyridine 2023.54
    dibutyl ether 739.2
    2,6-dimethyl-4-heptanol 380.47
    DEF 1327.71
    dimethyl isosorbide 1028.99
    tetrachloroethylene 1310.68
    eugenol 540.81
    triacetin 703.17
    span 80 653.07
    1,4-butanediol 267.17
    1,1-dichloroethane 1691.88
    2-methyl-1-pentanol 713.56
    methyl formate 508.63
    2-methyl-1-butanol 813.32
    n-decane 85.59
    butyronitrile 1242.1
    3,7-dimethyl-1-octanol 491.74
    1-chlorooctane 363.66
    1-chlorotetradecane 133.02
    n-nonane 88.77
    undecane 60.28
    tert-butylcyclohexane 140.93
    cyclooctane 131.37
    cyclopentanol 972.9
    tetrahydropyran 2414.48
    tert-amyl methyl ether 767.88
    2,5,8-trioxanonane 1019.78
    1-hexene 881.91
    2-isopropoxyethanol 620.08
    2,2,2-trifluoroethanol 201.54
    methyl butyrate 964.55

    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