2-Propyl-1,3-benzothiazole

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  • Identifiers

    CAS number
    17229-76-4

    Molecular formula
    C10H11NS

    SMILES
    CCCC1=NC2=CC=CC=C2S1

    Safety labels

  • Odor profile

    Fragrance
    Fruity 60.32%
    Green 58.94%
    Roasted 55.97%
    Meaty 47.55%
    Sulfurous 47.37%
    Vegetable 45.84%
    Nutty 45.81%
    Burnt 42.85%
    Earthy 39.81%
    Tropical 37.27%

     

    Flavor
    Green 66.31%
    Nutty 57.97%
    Roasted 50.1%
    Vegetable 46.74%
    Earthy 44.89%
    Coffee 34.53%
    Pepper 32.3%
    Meaty 31.95%
    Fatty 31.93%
    Musty 31.07%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    5.18 (weak acid)

    Molecular weight
    177.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    270°C

    Flash point

    • 106.99 ˚C est.

  • Synonyms

    • 17229-76-4
    • 2-Propyl-1,3-benzothiazole
    • DTXSID30496775
    • RefChem:266397
    • DTXCID30447585
    • 2-Propylbenzo[d]thiazole
    • Benzothiazole, 2-propyl-
    • MFCD15146801
    • 2-Propylbenzothiazole
    • Benzothiazole, 2-propyl- (6CI,7CI,8CI,9CI)
    • Benzothiazole,2-propyl
    • SCHEMBL12511
    • SCHEMBL6705401
    • SCHEMBL8904881
    • SCHEMBL8904885
    • SCHEMBL15009340
    • AKOS022174956
    • AS-8475
    • DB-285902
    • CS-0328545
    • I11407
    • 17229-76-4

  • Applications

    2-Propyl-1,3-benzothiazole (CAS 17229-76-4) is a heterocyclic compound used as an odorant and fragrance ingredient in the fragrance, cosmetics, and household products industries to impart and stabilize scent. It is also encountered as a chemical intermediate for the synthesis of other heterocyclic compounds in specialty chemical research and development. In the polymers/plastics sector, it may serve as a building block for dye and pigment precursors and other material-relevant derivatives. In coatings and inks, it can function as a precursor or additive for color-forming systems and for fragrance retention.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 157.25
    methanol 120.4
    isopropanol 129.73
    water 0.04
    ethyl acetate 358.19
    n-propanol 148.97
    acetone 671.83
    n-butanol 181.56
    acetonitrile 171.25
    DMF 1086.65
    toluene 355.86
    isobutanol 144.33
    1,4-dioxane 659.74
    methyl acetate 367.22
    THF 1195.09
    2-butanone 481.08
    n-pentanol 172.57
    sec-butanol 160.34
    n-hexane 60.83
    ethylene glycol 30.23
    NMP 838.68
    cyclohexane 110.29
    DMSO 615.15
    n-butyl acetate 455.86
    n-octanol 175.07
    chloroform 858.6
    n-propyl acetate 307.49
    acetic acid 175.13
    dichloromethane 889.01
    cyclohexanone 866.59
    propylene glycol 53.48
    isopropyl acetate 252.38
    DMAc 628.78
    2-ethoxyethanol 219.73
    isopentanol 189.41
    n-heptane 62.58
    ethyl formate 224.61
    1,2-dichloroethane 621.08
    n-hexanol 265.28
    2-methoxyethanol 307.78
    isobutyl acetate 248.62
    tetrachloromethane 113.76
    n-pentyl acetate 278.15
    transcutol 759.29
    n-heptanol 137.69
    ethylbenzene 196.79
    MIBK 271.06
    2-propoxyethanol 354.59
    tert-butanol 165.75
    MTBE 256.33
    2-butoxyethanol 200.28
    propionic acid 149.35
    o-xylene 174.02
    formic acid 25.92
    diethyl ether 338.19
    m-xylene 215.39
    p-xylene 247.11
    chlorobenzene 438.91
    dimethyl carbonate 228.18
    n-octane 38.12
    formamide 57.37
    cyclopentanone 1005.74
    2-pentanone 435.29
    anisole 341.34
    cyclopentyl methyl ether 497.28
    gamma-butyrolactone 814.11
    1-methoxy-2-propanol 250.21
    pyridine 653.83
    3-pentanone 351.73
    furfural 611.9
    n-dodecane 35.75
    diethylene glycol 201.91
    diisopropyl ether 114.01
    tert-amyl alcohol 179.53
    acetylacetone 531.01
    n-hexadecane 40.92
    acetophenone 322.82
    methyl propionate 325.8
    isopentyl acetate 396.54
    trichloroethylene 1142.33
    n-nonanol 159.33
    cyclohexanol 243.01
    benzyl alcohol 243.08
    2-ethylhexanol 196.22
    isooctanol 123.28
    dipropyl ether 248.24
    1,2-dichlorobenzene 339.59
    ethyl lactate 134.12
    propylene carbonate 493.33
    n-methylformamide 218.63
    2-pentanol 141.04
    n-pentane 49.29
    1-propoxy-2-propanol 259.68
    1-methoxy-2-propyl acetate 354.05
    2-(2-methoxypropoxy) propanol 255.58
    mesitylene 129.04
    ε-caprolactone 585.57
    p-cymene 122.57
    epichlorohydrin 831.27
    1,1,1-trichloroethane 449.82
    2-aminoethanol 66.71
    morpholine-4-carbaldehyde 751.17
    sulfolane 803.33
    2,2,4-trimethylpentane 30.1
    2-methyltetrahydrofuran 679.86
    n-hexyl acetate 395.82
    isooctane 24.01
    2-(2-butoxyethoxy)ethanol 338.48
    sec-butyl acetate 213.21
    tert-butyl acetate 259.78
    decalin 64.45
    glycerin 75.55
    diglyme 549.45
    acrylic acid 140.27
    isopropyl myristate 174.68
    n-butyric acid 253.07
    acetyl acetate 254.12
    di(2-ethylhexyl) phthalate 163.58
    ethyl propionate 246.37
    nitromethane 340.83
    1,2-diethoxyethane 418.19
    benzonitrile 337.08
    trioctyl phosphate 119.67
    1-bromopropane 362.18
    gamma-valerolactone 959.36
    n-decanol 128.68
    triethyl phosphate 138.96
    4-methyl-2-pentanol 104.39
    propionitrile 186.05
    vinylene carbonate 440.55
    1,1,2-trichlorotrifluoroethane 353.61
    DMS 350.49
    cumene 126.97
    2-octanol 128.22
    2-hexanone 350.71
    octyl acetate 219.25
    limonene 184.68
    1,2-dimethoxyethane 552.18
    ethyl orthosilicate 134.71
    tributyl phosphate 153.71
    diacetone alcohol 244.78
    N,N-dimethylaniline 224.96
    acrylonitrile 227.87
    aniline 270.02
    1,3-propanediol 111.21
    bromobenzene 522.56
    dibromomethane 606.79
    1,1,2,2-tetrachloroethane 765.89
    2-methyl-cyclohexyl acetate 258.2
    tetrabutyl urea 219.83
    diisobutyl methanol 112.75
    2-phenylethanol 265.17
    styrene 270.91
    dioctyl adipate 235.74
    dimethyl sulfate 294.84
    ethyl butyrate 273.7
    methyl lactate 143.56
    butyl lactate 191.83
    diethyl carbonate 194.01
    propanediol butyl ether 204.79
    triethyl orthoformate 189.6
    p-tert-butyltoluene 115.47
    methyl 4-tert-butylbenzoate 224.0
    morpholine 601.74
    tert-butylamine 119.48
    n-dodecanol 108.8
    dimethoxymethane 577.58
    ethylene carbonate 370.73
    cyrene 271.33
    2-ethoxyethyl acetate 355.02
    2-ethylhexyl acetate 341.33
    1,2,4-trichlorobenzene 385.29
    4-methylpyridine 670.79
    dibutyl ether 288.49
    2,6-dimethyl-4-heptanol 112.75
    DEF 494.53
    dimethyl isosorbide 442.24
    tetrachloroethylene 458.67
    eugenol 264.99
    triacetin 298.29
    span 80 240.59
    1,4-butanediol 72.5
    1,1-dichloroethane 489.34
    2-methyl-1-pentanol 185.02
    methyl formate 233.94
    2-methyl-1-butanol 181.94
    n-decane 53.74
    butyronitrile 234.49
    3,7-dimethyl-1-octanol 165.87
    1-chlorooctane 174.76
    1-chlorotetradecane 86.18
    n-nonane 53.0
    undecane 42.63
    tert-butylcyclohexane 51.8
    cyclooctane 43.48
    cyclopentanol 247.1
    tetrahydropyran 689.54
    tert-amyl methyl ether 214.8
    2,5,8-trioxanonane 405.89
    1-hexene 196.11
    2-isopropoxyethanol 186.14
    2,2,2-trifluoroethanol 62.6
    methyl butyrate 347.93

    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