2-Pentyl-1,3-benzothiazole

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  • Identifiers

    CAS number
    20614-71-5

    Molecular formula
    C12H15NS

    SMILES
    CCCCCC1=NC2=CC=CC=C2S1

    Safety labels

  • Odor profile

    Fragrance
    Green 63.14%
    Roasted 54.79%
    Meaty 51.02%
    Fatty 50.79%
    Vegetable 50.51%
    Fruity 46.1%
    Nutty 44.81%
    Earthy 42.7%
    Sulfurous 38.47%
    Burnt 36.75%

     

    Flavor
    Green 75.38%
    Earthy 44.67%
    Fatty 42.86%
    Pepper 41.81%
    Herbal 41.77%
    Vegetable 40.17%
    Roasted 38.0%
    Nutty 37.82%
    Mushroom 31.22%
    Meaty 29.14%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.9

    pKa est.
    5.26 (weak acid)

    Molecular weight
    205.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    312°C

    Flash point

    • 125.33 ˚C est.

  • Synonyms

    • 2-Pentyl-1,3-benzothiazole
    • 20614-71-5
    • SCHEMBL175532
    • SCHEMBL5537342
    • SCHEMBL9597172
    • SCHEMBL31173766
    • DA-08390
    • 20614-71-5

  • Applications

    2-Pentyl-1,3-benzothiazole (CAS 20614-71-5) is primarily used as an odorant/fragrance ingredient in perfumery and cosmetics, providing a distinct scent to formulations for perfumes, personal care products, and some household goods. It may also serve as an intermediate in the synthesis of benzothiazole-based specialty chemicals for industrial manufacturing. In other industrial applications, it can be used as a fragrance component in coatings/inks and packaging formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 731.16
    methanol 469.84
    isopropanol 426.65
    water 0.02
    ethyl acetate 1756.37
    n-propanol 562.28
    acetone 2981.67
    n-butanol 610.91
    acetonitrile 592.34
    DMF 3456.05
    toluene 917.75
    isobutanol 466.81
    1,4-dioxane 2631.82
    methyl acetate 1329.67
    THF 3556.85
    2-butanone 1906.2
    n-pentanol 464.91
    sec-butanol 433.38
    n-hexane 89.47
    ethylene glycol 71.16
    NMP 1598.08
    cyclohexane 181.92
    DMSO 1537.63
    n-butyl acetate 1316.3
    n-octanol 197.61
    chloroform 2022.58
    n-propyl acetate 871.31
    acetic acid 457.45
    dichloromethane 2503.98
    cyclohexanone 2470.14
    propylene glycol 143.51
    isopropyl acetate 1044.72
    DMAc 1841.56
    2-ethoxyethanol 737.38
    isopentanol 582.16
    n-heptane 57.23
    ethyl formate 624.4
    1,2-dichloroethane 2144.47
    n-hexanol 581.4
    2-methoxyethanol 1279.53
    isobutyl acetate 663.81
    tetrachloromethane 183.29
    n-pentyl acetate 573.08
    transcutol 3030.76
    n-heptanol 178.22
    ethylbenzene 346.34
    MIBK 831.49
    2-propoxyethanol 1084.71
    tert-butanol 424.69
    MTBE 958.5
    2-butoxyethanol 398.37
    propionic acid 348.91
    o-xylene 310.75
    formic acid 69.91
    diethyl ether 1726.09
    m-xylene 413.44
    p-xylene 406.3
    chlorobenzene 1030.76
    dimethyl carbonate 548.91
    n-octane 31.0
    formamide 184.18
    cyclopentanone 2487.66
    2-pentanone 1822.16
    anisole 813.73
    cyclopentyl methyl ether 1569.13
    gamma-butyrolactone 1860.73
    1-methoxy-2-propanol 944.82
    pyridine 2245.78
    3-pentanone 1287.54
    furfural 1290.29
    n-dodecane 29.2
    diethylene glycol 542.89
    diisopropyl ether 344.98
    tert-amyl alcohol 405.37
    acetylacetone 1867.06
    n-hexadecane 34.27
    acetophenone 674.78
    methyl propionate 1302.98
    isopentyl acetate 1037.35
    trichloroethylene 3412.51
    n-nonanol 185.9
    cyclohexanol 595.5
    benzyl alcohol 545.99
    2-ethylhexanol 349.97
    isooctanol 163.45
    dipropyl ether 552.97
    1,2-dichlorobenzene 695.86
    ethyl lactate 229.44
    propylene carbonate 985.6
    n-methylformamide 696.7
    2-pentanol 418.01
    n-pentane 78.74
    1-propoxy-2-propanol 638.82
    1-methoxy-2-propyl acetate 1021.41
    2-(2-methoxypropoxy) propanol 446.41
    mesitylene 197.66
    ε-caprolactone 1658.48
    p-cymene 153.45
    epichlorohydrin 2802.91
    1,1,1-trichloroethane 1126.6
    2-aminoethanol 200.41
    morpholine-4-carbaldehyde 1964.52
    sulfolane 1440.62
    2,2,4-trimethylpentane 39.44
    2-methyltetrahydrofuran 2265.89
    n-hexyl acetate 728.93
    isooctane 33.41
    2-(2-butoxyethoxy)ethanol 669.85
    sec-butyl acetate 604.67
    tert-butyl acetate 801.37
    decalin 81.11
    glycerin 171.08
    diglyme 1301.03
    acrylic acid 280.33
    isopropyl myristate 257.28
    n-butyric acid 801.56
    acetyl acetate 777.59
    di(2-ethylhexyl) phthalate 214.96
    ethyl propionate 678.08
    nitromethane 1065.68
    1,2-diethoxyethane 1546.24
    benzonitrile 691.05
    trioctyl phosphate 141.24
    1-bromopropane 1119.53
    gamma-valerolactone 2891.12
    n-decanol 145.53
    triethyl phosphate 220.83
    4-methyl-2-pentanol 248.71
    propionitrile 516.79
    vinylene carbonate 866.11
    1,1,2-trichlorotrifluoroethane 826.33
    DMS 705.21
    cumene 182.5
    2-octanol 143.05
    2-hexanone 957.26
    octyl acetate 323.62
    limonene 276.4
    1,2-dimethoxyethane 1756.33
    ethyl orthosilicate 221.12
    tributyl phosphate 216.4
    diacetone alcohol 639.29
    N,N-dimethylaniline 396.46
    acrylonitrile 603.76
    aniline 748.92
    1,3-propanediol 407.71
    bromobenzene 1201.75
    dibromomethane 1530.92
    1,1,2,2-tetrachloroethane 2175.29
    2-methyl-cyclohexyl acetate 465.73
    tetrabutyl urea 297.04
    diisobutyl methanol 164.21
    2-phenylethanol 553.34
    styrene 569.63
    dioctyl adipate 348.31
    dimethyl sulfate 602.25
    ethyl butyrate 621.77
    methyl lactate 316.13
    butyl lactate 330.2
    diethyl carbonate 376.92
    propanediol butyl ether 364.15
    triethyl orthoformate 383.88
    p-tert-butyltoluene 144.99
    methyl 4-tert-butylbenzoate 308.04
    morpholine 2884.19
    tert-butylamine 270.98
    n-dodecanol 122.58
    dimethoxymethane 2218.16
    ethylene carbonate 789.87
    cyrene 399.59
    2-ethoxyethyl acetate 998.07
    2-ethylhexyl acetate 812.83
    1,2,4-trichlorobenzene 741.44
    4-methylpyridine 2306.91
    dibutyl ether 565.75
    2,6-dimethyl-4-heptanol 164.21
    DEF 1991.36
    dimethyl isosorbide 793.35
    tetrachloroethylene 1217.18
    eugenol 378.78
    triacetin 519.44
    span 80 362.19
    1,4-butanediol 173.02
    1,1-dichloroethane 1622.95
    2-methyl-1-pentanol 474.14
    methyl formate 576.16
    2-methyl-1-butanol 540.84
    n-decane 45.54
    butyronitrile 736.54
    3,7-dimethyl-1-octanol 242.47
    1-chlorooctane 210.36
    1-chlorotetradecane 93.96
    n-nonane 41.45
    undecane 35.12
    tert-butylcyclohexane 64.22
    cyclooctane 51.99
    cyclopentanol 534.4
    tetrahydropyran 2747.45
    tert-amyl methyl ether 628.99
    2,5,8-trioxanonane 815.94
    1-hexene 468.69
    2-isopropoxyethanol 523.4
    2,2,2-trifluoroethanol 111.13
    methyl butyrate 985.1

    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