2-Butyl-1,3-benzothiazole

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  • Identifiers

    CAS number
    54798-95-7

    Molecular formula
    C11H13NS

    SMILES
    CCCCC1=NC2=CC=CC=C2S1

    Safety labels

  • Odor profile

    Fragrance
    Green 62.39%
    Roasted 54.64%
    Fruity 50.15%
    Vegetable 48.42%
    Meaty 47.4%
    Nutty 44.36%
    Earthy 41.98%
    Sulfurous 39.88%
    Fatty 38.29%
    Burnt 38.06%

     

    Flavor
    Green 78.38%
    Earthy 48.22%
    Nutty 46.78%
    Vegetable 45.16%
    Pepper 41.96%
    Roasted 40.49%
    Fatty 39.55%
    Herbal 36.87%
    Raw 31.13%
    Meaty 30.99%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.3

    pKa est.
    5.44 (weak acid)

    Molecular weight
    191.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    292°C

    Melting point expt.

    • 130 °C

    Flash point

    • 119.38 ˚C est.

  • Synonyms

    • 2-Butyl-1,3-benzothiazole
    • 54798-95-7
    • 2-Butylbenzo[d]thiazole
    • 2-Butylbenzothiazole
    • Benzothiazole, 2-butyl-
    • MFCD00972072
    • 100182-85-2
    • Butyl-benzothiazole
    • 2-Butyl-benzthiazol
    • 2-Butyl-1,3-benzothiazole #
    • SCHEMBL2034241
    • SCHEMBL2047532
    • DTXSID20905245
    • CHEBI:179059
    • TUCSLJFYSQXGEV-UHFFFAOYSA-N
    • Benzothiazole,2-butyl-(6ci,9ci)
    • AKOS027263837
    • AS-8474
    • DB-325979
    • CS-0331803
    • 54798-95-7

  • Applications

    2-Butyl-1,3-benzothiazole (CAS 54798-95-7) is primarily used as an odorant/fragrance ingredient in cosmetics, personal care, perfumes, and household products; it is also employed as an intermediate in the synthesis of benzothiazole derivatives for industrial applications such as coatings/inks and polymer/plastic formulations. Additionally, the compound can serve as a chemical intermediate in the manufacture of specialty chemicals used in broader industrial manufacturing.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 184.53
    methanol 118.2
    isopropanol 133.12
    water 0.01
    ethyl acetate 494.55
    n-propanol 173.75
    acetone 814.57
    n-butanol 204.28
    acetonitrile 157.41
    DMF 1406.57
    toluene 401.65
    isobutanol 156.9
    1,4-dioxane 906.2
    methyl acetate 457.93
    THF 1391.56
    2-butanone 673.12
    n-pentanol 186.66
    sec-butanol 176.09
    n-hexane 44.33
    ethylene glycol 26.74
    NMP 784.61
    cyclohexane 78.33
    DMSO 559.41
    n-butyl acetate 540.99
    n-octanol 129.1
    chloroform 843.83
    n-propyl acetate 346.12
    acetic acid 152.43
    dichloromethane 943.89
    cyclohexanone 989.46
    propylene glycol 55.08
    isopropyl acetate 347.99
    DMAc 865.96
    2-ethoxyethanol 280.01
    isopentanol 216.98
    n-heptane 32.37
    ethyl formate 218.43
    1,2-dichloroethane 778.62
    n-hexanol 272.67
    2-methoxyethanol 397.89
    isobutyl acetate 306.84
    tetrachloromethane 81.41
    n-pentyl acetate 275.87
    transcutol 1134.61
    n-heptanol 104.76
    ethylbenzene 201.47
    MIBK 329.31
    2-propoxyethanol 428.42
    tert-butanol 170.73
    MTBE 353.14
    2-butoxyethanol 202.03
    propionic acid 132.71
    o-xylene 173.2
    formic acid 22.01
    diethyl ether 482.72
    m-xylene 205.22
    p-xylene 242.97
    chlorobenzene 471.4
    dimethyl carbonate 222.47
    n-octane 20.73
    formamide 51.11
    cyclopentanone 1076.52
    2-pentanone 583.84
    anisole 395.41
    cyclopentyl methyl ether 546.7
    gamma-butyrolactone 792.26
    1-methoxy-2-propanol 328.42
    pyridine 844.03
    3-pentanone 455.96
    furfural 612.2
    n-dodecane 20.92
    diethylene glycol 226.29
    diisopropyl ether 126.92
    tert-amyl alcohol 192.57
    acetylacetone 660.76
    n-hexadecane 24.2
    acetophenone 345.2
    methyl propionate 429.59
    isopentyl acetate 478.75
    trichloroethylene 1379.58
    n-nonanol 122.07
    cyclohexanol 235.92
    benzyl alcohol 267.92
    2-ethylhexanol 192.15
    isooctanol 100.81
    dipropyl ether 232.95
    1,2-dichlorobenzene 349.46
    ethyl lactate 123.73
    propylene carbonate 457.86
    n-methylformamide 218.85
    2-pentanol 157.2
    n-pentane 34.98
    1-propoxy-2-propanol 288.65
    1-methoxy-2-propyl acetate 429.37
    2-(2-methoxypropoxy) propanol 261.19
    mesitylene 109.49
    ε-caprolactone 668.21
    p-cymene 101.41
    epichlorohydrin 1061.95
    1,1,1-trichloroethane 463.38
    2-aminoethanol 69.98
    morpholine-4-carbaldehyde 878.45
    sulfolane 674.31
    2,2,4-trimethylpentane 23.77
    2-methyltetrahydrofuran 819.18
    n-hexyl acetate 372.07
    isooctane 18.05
    2-(2-butoxyethoxy)ethanol 353.06
    sec-butyl acetate 262.87
    tert-butyl acetate 325.97
    decalin 50.06
    glycerin 76.11
    diglyme 643.09
    acrylic acid 118.27
    isopropyl myristate 150.02
    n-butyric acid 273.02
    acetyl acetate 282.1
    di(2-ethylhexyl) phthalate 139.64
    ethyl propionate 285.85
    nitromethane 316.56
    1,2-diethoxyethane 541.96
    benzonitrile 343.66
    trioctyl phosphate 91.93
    1-bromopropane 411.87
    gamma-valerolactone 1181.73
    n-decanol 96.96
    triethyl phosphate 131.27
    4-methyl-2-pentanol 117.35
    propionitrile 193.1
    vinylene carbonate 411.01
    1,1,2-trichlorotrifluoroethane 370.56
    DMS 346.42
    cumene 118.82
    2-octanol 93.97
    2-hexanone 421.07
    octyl acetate 187.4
    limonene 157.43
    1,2-dimethoxyethane 700.2
    ethyl orthosilicate 129.51
    tributyl phosphate 130.05
    diacetone alcohol 279.33
    N,N-dimethylaniline 235.89
    acrylonitrile 239.51
    aniline 315.72
    1,3-propanediol 136.43
    bromobenzene 563.71
    dibromomethane 602.24
    1,1,2,2-tetrachloroethane 911.02
    2-methyl-cyclohexyl acetate 257.83
    tetrabutyl urea 186.57
    diisobutyl methanol 97.78
    2-phenylethanol 290.02
    styrene 300.41
    dioctyl adipate 209.18
    dimethyl sulfate 276.81
    ethyl butyrate 287.32
    methyl lactate 139.21
    butyl lactate 178.1
    diethyl carbonate 194.7
    propanediol butyl ether 199.91
    triethyl orthoformate 202.05
    p-tert-butyltoluene 97.38
    methyl 4-tert-butylbenzoate 196.36
    morpholine 901.56
    tert-butylamine 116.38
    n-dodecanol 82.7
    dimethoxymethane 740.91
    ethylene carbonate 354.07
    cyrene 245.87
    2-ethoxyethyl acetate 399.42
    2-ethylhexyl acetate 400.28
    1,2,4-trichlorobenzene 395.03
    4-methylpyridine 894.23
    dibutyl ether 265.29
    2,6-dimethyl-4-heptanol 97.78
    DEF 690.15
    dimethyl isosorbide 418.51
    tetrachloroethylene 500.07
    eugenol 242.25
    triacetin 271.23
    span 80 215.37
    1,4-butanediol 71.24
    1,1-dichloroethane 590.79
    2-methyl-1-pentanol 213.02
    methyl formate 206.58
    2-methyl-1-butanol 206.4
    n-decane 30.57
    butyronitrile 255.1
    3,7-dimethyl-1-octanol 144.0
    1-chlorooctane 128.28
    1-chlorotetradecane 62.38
    n-nonane 28.48
    undecane 24.59
    tert-butylcyclohexane 40.48
    cyclooctane 27.04
    cyclopentanol 223.03
    tetrahydropyran 904.49
    tert-amyl methyl ether 269.59
    2,5,8-trioxanonane 444.68
    1-hexene 210.16
    2-isopropoxyethanol 231.93
    2,2,2-trifluoroethanol 44.01
    methyl butyrate 407.19

    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