2-Hexylbenzothiazole

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  • Identifiers

    CAS number
    65718-88-9

    Molecular formula
    C13H17NS

    SMILES
    CCCCCCC1=NC2=CC=CC=C2S1

    Safety labels

  • Odor profile

    Fragrance
    Green 62.24%
    Fatty 54.46%
    Roasted 51.95%
    Meaty 51.16%
    Vegetable 49.62%
    Nutty 44.35%
    Earthy 43.38%
    Fruity 37.27%
    Burnt 34.92%
    Sulfurous 34.83%

     

    Flavor
    Green 69.65%
    Fatty 42.42%
    Herbal 42.28%
    Earthy 41.23%
    Pepper 40.56%
    Vegetable 34.49%
    Roasted 33.9%
    Nutty 31.33%
    Mushroom 30.83%
    Musty 28.21%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    5.4

    pKa est.
    5.66 (weak acid)

    Molecular weight
    219.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    330°C

    Melting point expt.

    • 107 °C

    Flash point

    • 128.69 ˚C est.

  • Synonyms

    • 2-Hexylbenzothiazole
    • 2-hexyl-1,3-benzothiazole
    • 65718-88-9
    • RefChem:87306
    • hexyl-benzothiazole
    • Benzothiazole, 2-hexyl-
    • SCHEMBL2096363
    • SCHEMBL5543152
    • SCHEMBL10796283
    • SCHEMBL29858270
    • CHEBI:174110
    • DTXSID301315097
    • NGA56458
    • DB-285885
    • 65718-88-9

  • Applications

    2-Hexylbenzothiazole (CAS 65718-88-9) is used as an odorant and fragrance ingredient in perfumery and cosmetics, and appears in household products to impart fragrance. It is commonly evaluated as an organic synthesis intermediate for benzothiazole-based compounds, which are used in dyes, polymers, and pharmaceutical research. It may serve as a specialty additive or intermediate in polymer and plastic formulations to influence properties or scent release. Applications in coatings and inks are also considered, where it can act as a fragrance-bearing additive or fragrance-release component in the formulation.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 450.18
    methanol 283.62
    isopropanol 271.05
    water 0.01
    ethyl acetate 1421.08
    n-propanol 417.74
    acetone 2151.02
    n-butanol 458.47
    acetonitrile 417.79
    DMF 2351.11
    toluene 813.63
    isobutanol 343.16
    1,4-dioxane 2012.09
    methyl acetate 1100.81
    THF 2920.13
    2-butanone 1679.11
    n-pentanol 358.89
    sec-butanol 346.01
    n-hexane 72.05
    ethylene glycol 40.35
    NMP 1499.87
    cyclohexane 136.11
    DMSO 1183.98
    n-butyl acetate 1099.85
    n-octanol 135.84
    chloroform 1940.81
    n-propyl acetate 798.6
    acetic acid 288.19
    dichloromethane 2380.03
    cyclohexanone 2079.54
    propylene glycol 92.92
    isopropyl acetate 867.11
    DMAc 1662.61
    2-ethoxyethanol 595.84
    isopentanol 471.92
    n-heptane 38.45
    ethyl formate 445.23
    1,2-dichloroethane 2052.37
    n-hexanol 409.93
    2-methoxyethanol 957.39
    isobutyl acetate 617.74
    tetrachloromethane 175.27
    n-pentyl acetate 531.3
    transcutol 2885.88
    n-heptanol 137.23
    ethylbenzene 313.54
    MIBK 710.91
    2-propoxyethanol 828.3
    tert-butanol 295.6
    MTBE 892.84
    2-butoxyethanol 341.69
    propionic acid 262.47
    o-xylene 286.89
    formic acid 45.84
    diethyl ether 1363.84
    m-xylene 357.14
    p-xylene 365.86
    chlorobenzene 953.54
    dimethyl carbonate 450.72
    n-octane 20.32
    formamide 123.48
    cyclopentanone 2239.08
    2-pentanone 1500.1
    anisole 752.51
    cyclopentyl methyl ether 1323.59
    gamma-butyrolactone 1635.22
    1-methoxy-2-propanol 706.88
    pyridine 1866.35
    3-pentanone 1152.42
    furfural 1090.9
    n-dodecane 17.28
    diethylene glycol 400.61
    diisopropyl ether 298.03
    tert-amyl alcohol 341.38
    acetylacetone 1527.76
    n-hexadecane 20.78
    acetophenone 633.71
    methyl propionate 1071.44
    isopentyl acetate 922.14
    trichloroethylene 3249.94
    n-nonanol 136.77
    cyclohexanol 463.78
    benzyl alcohol 459.79
    2-ethylhexanol 285.36
    isooctanol 136.12
    dipropyl ether 479.48
    1,2-dichlorobenzene 691.54
    ethyl lactate 205.43
    propylene carbonate 828.85
    n-methylformamide 443.14
    2-pentanol 321.84
    n-pentane 56.19
    1-propoxy-2-propanol 545.93
    1-methoxy-2-propyl acetate 918.37
    2-(2-methoxypropoxy) propanol 395.76
    mesitylene 178.34
    ε-caprolactone 1440.47
    p-cymene 142.54
    epichlorohydrin 2527.03
    1,1,1-trichloroethane 1079.27
    2-aminoethanol 130.28
    morpholine-4-carbaldehyde 1640.58
    sulfolane 1390.86
    2,2,4-trimethylpentane 37.05
    2-methyltetrahydrofuran 1973.48
    n-hexyl acetate 644.18
    isooctane 27.68
    2-(2-butoxyethoxy)ethanol 593.54
    sec-butyl acetate 582.91
    tert-butyl acetate 750.71
    decalin 70.27
    glycerin 122.25
    diglyme 1201.06
    acrylic acid 215.65
    isopropyl myristate 228.41
    n-butyric acid 603.21
    acetyl acetate 627.15
    di(2-ethylhexyl) phthalate 191.33
    ethyl propionate 623.6
    nitromethane 772.59
    1,2-diethoxyethane 1388.88
    benzonitrile 576.39
    trioctyl phosphate 121.47
    1-bromopropane 1038.65
    gamma-valerolactone 2423.85
    n-decanol 104.14
    triethyl phosphate 216.61
    4-methyl-2-pentanol 197.11
    propionitrile 429.94
    vinylene carbonate 696.82
    1,1,2-trichlorotrifluoroethane 809.08
    DMS 631.84
    cumene 166.43
    2-octanol 104.09
    2-hexanone 893.85
    octyl acetate 280.97
    limonene 242.17
    1,2-dimethoxyethane 1476.15
    ethyl orthosilicate 215.3
    tributyl phosphate 198.13
    diacetone alcohol 557.62
    N,N-dimethylaniline 374.82
    acrylonitrile 476.88
    aniline 627.74
    1,3-propanediol 281.22
    bromobenzene 1140.28
    dibromomethane 1441.34
    1,1,2,2-tetrachloroethane 2098.95
    2-methyl-cyclohexyl acetate 445.5
    tetrabutyl urea 271.86
    diisobutyl methanol 135.72
    2-phenylethanol 457.08
    styrene 502.88
    dioctyl adipate 308.94
    dimethyl sulfate 561.89
    ethyl butyrate 569.45
    methyl lactate 250.14
    butyl lactate 309.85
    diethyl carbonate 353.68
    propanediol butyl ether 288.56
    triethyl orthoformate 358.83
    p-tert-butyltoluene 132.71
    methyl 4-tert-butylbenzoate 297.39
    morpholine 2297.37
    tert-butylamine 197.24
    n-dodecanol 85.33
    dimethoxymethane 1687.61
    ethylene carbonate 636.9
    cyrene 368.06
    2-ethoxyethyl acetate 956.83
    2-ethylhexyl acetate 741.55
    1,2,4-trichlorobenzene 776.13
    4-methylpyridine 1879.65
    dibutyl ether 455.25
    2,6-dimethyl-4-heptanol 135.72
    DEF 1675.97
    dimethyl isosorbide 752.33
    tetrachloroethylene 1162.43
    eugenol 347.3
    triacetin 477.22
    span 80 312.45
    1,4-butanediol 125.4
    1,1-dichloroethane 1461.27
    2-methyl-1-pentanol 393.39
    methyl formate 357.53
    2-methyl-1-butanol 451.8
    n-decane 27.98
    butyronitrile 558.98
    3,7-dimethyl-1-octanol 188.06
    1-chlorooctane 163.24
    1-chlorotetradecane 69.13
    n-nonane 25.93
    undecane 21.05
    tert-butylcyclohexane 55.91
    cyclooctane 39.09
    cyclopentanol 414.68
    tetrahydropyran 2166.42
    tert-amyl methyl ether 604.07
    2,5,8-trioxanonane 715.34
    1-hexene 390.55
    2-isopropoxyethanol 447.68
    2,2,2-trifluoroethanol 82.33
    methyl butyrate 893.84

    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