2-Heptylbenzothiazole

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  • Identifiers

    CAS number
    69938-51-8

    Molecular formula
    C14H19NS

    SMILES
    CCCCCCCC1=NC2=CC=CC=C2S1

    Safety labels

  • Odor profile

    Fragrance
    Green 59.62%
    Fatty 57.89%
    Meaty 51.15%
    Roasted 49.5%
    Vegetable 47.27%
    Nutty 43.12%
    Earthy 42.82%
    Burnt 34.36%
    Sulfurous 32.64%
    Savory 32.21%

     

    Flavor
    Green 60.3%
    Fatty 41.28%
    Herbal 39.62%
    Pepper 37.2%
    Earthy 36.49%
    Roasted 30.79%
    Mushroom 29.15%
    Vegetable 28.82%
    Musty 26.85%
    Nutty 26.66%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    5.7

    pKa est.
    5.78 (weak acid)

    Molecular weight
    233.37 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    347°C

    Melting point expt.

    • 101 °C

    Flash point

    • 130.48 ˚C est.

  • Synonyms

    • 2-Heptylbenzothiazole
    • 2-heptyl-1,3-benzothiazole
    • Benzothiazole, 2-heptyl-
    • 3FA4IAJ5BN
    • UNII-3FA4IAJ5BN
    • RefChem:87262
    • 69938-51-8
    • SCHEMBL10741937
    • CHEBI:185598
    • DTXSID201319010
    • 69938-51-8

  • Applications

    2-Heptylbenzothiazole (CAS 69938-51-8) is primarily considered as an odorant and fragrance-related material, used as a fragrance ingredient and potential fixative in perfumery and cosmetics, and may be incorporated into household products to impart or stabilize scent. It is also evaluated as a fragrance component in cleaning and air freshener formulations. As an intermediate in the synthesis of other benzothiazole derivatives, it serves in specialty chemical manufacturing. In the realm of polymers and plastics, it may function as a functional additive or precursor for aroma-enabled systems or for fragrance-release concepts in molded or coated goods. Its use is formulation-dependent and subject to local regulations and limits for fragrance materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 650.87
    methanol 388.74
    isopropanol 414.81
    water 0.01
    ethyl acetate 1732.44
    n-propanol 579.57
    acetone 2950.19
    n-butanol 614.42
    acetonitrile 525.83
    DMF 2615.6
    toluene 934.19
    isobutanol 476.1
    1,4-dioxane 2302.61
    methyl acetate 1340.56
    THF 3332.12
    2-butanone 2056.24
    n-pentanol 463.71
    sec-butanol 462.76
    n-hexane 98.16
    ethylene glycol 44.08
    NMP 1502.42
    cyclohexane 199.67
    DMSO 1365.37
    n-butyl acetate 1445.95
    n-octanol 200.28
    chloroform 2244.96
    n-propyl acetate 1051.45
    acetic acid 352.9
    dichloromethane 2744.81
    cyclohexanone 2608.62
    propylene glycol 105.16
    isopropyl acetate 1056.77
    DMAc 1753.33
    2-ethoxyethanol 691.85
    isopentanol 585.85
    n-heptane 62.33
    ethyl formate 593.26
    1,2-dichloroethane 2323.19
    n-hexanol 558.68
    2-methoxyethanol 1080.66
    isobutyl acetate 790.4
    tetrachloromethane 243.55
    n-pentyl acetate 716.38
    transcutol 3009.5
    n-heptanol 187.41
    ethylbenzene 369.83
    MIBK 845.44
    2-propoxyethanol 998.6
    tert-butanol 398.5
    MTBE 1094.22
    2-butoxyethanol 430.39
    propionic acid 334.62
    o-xylene 334.13
    formic acid 46.63
    diethyl ether 1762.15
    m-xylene 413.72
    p-xylene 442.02
    chlorobenzene 1055.92
    dimethyl carbonate 468.95
    n-octane 33.16
    formamide 128.14
    cyclopentanone 2568.41
    2-pentanone 1875.92
    anisole 794.91
    cyclopentyl methyl ether 1548.64
    gamma-butyrolactone 1839.75
    1-methoxy-2-propanol 794.86
    pyridine 2065.49
    3-pentanone 1373.94
    furfural 1153.9
    n-dodecane 27.2
    diethylene glycol 420.42
    diisopropyl ether 365.9
    tert-amyl alcohol 415.62
    acetylacetone 1757.12
    n-hexadecane 32.65
    acetophenone 706.48
    methyl propionate 1255.25
    isopentyl acetate 1137.1
    trichloroethylene 3491.97
    n-nonanol 192.28
    cyclohexanol 624.38
    benzyl alcohol 523.77
    2-ethylhexanol 368.87
    isooctanol 180.58
    dipropyl ether 668.47
    1,2-dichlorobenzene 753.29
    ethyl lactate 242.21
    propylene carbonate 992.16
    n-methylformamide 526.63
    2-pentanol 419.13
    n-pentane 78.38
    1-propoxy-2-propanol 690.89
    1-methoxy-2-propyl acetate 1031.7
    2-(2-methoxypropoxy) propanol 433.56
    mesitylene 205.81
    ε-caprolactone 1770.69
    p-cymene 173.66
    epichlorohydrin 2774.58
    1,1,1-trichloroethane 1293.65
    2-aminoethanol 150.89
    morpholine-4-carbaldehyde 1698.35
    sulfolane 1528.84
    2,2,4-trimethylpentane 43.06
    2-methyltetrahydrofuran 2321.2
    n-hexyl acetate 822.05
    isooctane 33.31
    2-(2-butoxyethoxy)ethanol 665.33
    sec-butyl acetate 718.09
    tert-butyl acetate 852.69
    decalin 86.68
    glycerin 126.29
    diglyme 1365.81
    acrylic acid 245.55
    isopropyl myristate 283.84
    n-butyric acid 792.84
    acetyl acetate 730.01
    di(2-ethylhexyl) phthalate 222.16
    ethyl propionate 767.36
    nitromethane 872.37
    1,2-diethoxyethane 1661.98
    benzonitrile 656.84
    trioctyl phosphate 147.4
    1-bromopropane 1272.3
    gamma-valerolactone 2723.55
    n-decanol 144.09
    triethyl phosphate 246.93
    4-methyl-2-pentanol 242.06
    propionitrile 530.85
    vinylene carbonate 797.52
    1,1,2-trichlorotrifluoroethane 855.32
    DMS 702.92
    cumene 199.41
    2-octanol 152.2
    2-hexanone 1115.8
    octyl acetate 350.87
    limonene 302.59
    1,2-dimethoxyethane 1810.87
    ethyl orthosilicate 247.39
    tributyl phosphate 231.6
    diacetone alcohol 637.33
    N,N-dimethylaniline 401.61
    acrylonitrile 548.87
    aniline 709.21
    1,3-propanediol 329.15
    bromobenzene 1236.43
    dibromomethane 1720.15
    1,1,2,2-tetrachloroethane 2337.73
    2-methyl-cyclohexyl acetate 523.89
    tetrabutyl urea 318.94
    diisobutyl methanol 170.89
    2-phenylethanol 517.44
    styrene 584.59
    dioctyl adipate 377.94
    dimethyl sulfate 553.01
    ethyl butyrate 737.96
    methyl lactate 271.61
    butyl lactate 380.38
    diethyl carbonate 422.16
    propanediol butyl ether 348.56
    triethyl orthoformate 444.86
    p-tert-butyltoluene 159.19
    methyl 4-tert-butylbenzoate 347.83
    morpholine 2647.82
    tert-butylamine 262.79
    n-dodecanol 116.93
    dimethoxymethane 1885.75
    ethylene carbonate 759.03
    cyrene 406.28
    2-ethoxyethyl acetate 1134.81
    2-ethylhexyl acetate 913.0
    1,2,4-trichlorobenzene 825.71
    4-methylpyridine 2158.45
    dibutyl ether 610.32
    2,6-dimethyl-4-heptanol 170.89
    DEF 1922.55
    dimethyl isosorbide 819.27
    tetrachloroethylene 1347.84
    eugenol 389.02
    triacetin 558.45
    span 80 368.11
    1,4-butanediol 144.54
    1,1-dichloroethane 1770.08
    2-methyl-1-pentanol 475.25
    methyl formate 416.94
    2-methyl-1-butanol 559.01
    n-decane 45.92
    butyronitrile 733.4
    3,7-dimethyl-1-octanol 242.75
    1-chlorooctane 240.73
    1-chlorotetradecane 94.83
    n-nonane 43.12
    undecane 33.78
    tert-butylcyclohexane 68.71
    cyclooctane 54.33
    cyclopentanol 536.02
    tetrahydropyran 2713.36
    tert-amyl methyl ether 692.35
    2,5,8-trioxanonane 789.15
    1-hexene 523.27
    2-isopropoxyethanol 521.95
    2,2,2-trifluoroethanol 92.14
    methyl butyrate 1133.48

    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