2-Octyl-1,3-benzothiazole

Overview IFRA Request a quote

  • Identifiers

    CAS number
    6634-55-5

    Molecular formula
    C15H21NS

    SMILES
    CCCCCCCCC1=NC2=CC=CC=C2S1

    Safety labels

  • Odor profile

    Fragrance
    Fatty 59.72%
    Green 55.82%
    Meaty 50.42%
    Roasted 47.41%
    Vegetable 44.18%
    Earthy 41.43%
    Nutty 41.39%
    Burnt 34.02%
    Savory 32.13%
    Oily 31.35%

     

    Flavor
    Green 49.98%
    Fatty 39.43%
    Herbal 36.14%
    Pepper 33.81%
    Earthy 32.03%
    Roasted 27.88%
    Mushroom 27.04%
    Waxy 25.9%
    Musty 25.53%
    Oily 24.3%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    6.3

    pKa est.
    5.95 (weak acid)

    Molecular weight
    247.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    364°C

    Flash point

    • 135.06 ˚C est.

  • Synonyms

    • 2-octyl-1,3-benzothiazole
    • 6634-55-5
    • 2-Octylbenzothiazole
    • NSC51919
    • SCHEMBL30093449
    • DTXSID00984957
    • NSC-51919
    • DS-013517
    • 6634-55-5

  • Applications

    2-Octyl-1,3-benzothiazole (CAS 6634-55-5) is commonly considered an intermediate in the synthesis of specialty chemicals and may also function as an odorant/fragrance component, with the octyl group imparting lipophilicity suitable for fragrance applications; in cosmetics and personal care, it may serve as a fragrance ingredient or odor fixative; in household products, it may be used in fragrance formulations for cleaners and air fresheners; in polymer and plastics manufacturing, it can act as a building block for specialty materials or as an additive in certain resin systems; in coatings and inks, it may be employed as a precursor for pigments or dye chemistry or as part of fragrance formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 563.6
    methanol 297.01
    isopropanol 366.53
    water 0.01
    ethyl acetate 1597.91
    n-propanol 533.83
    acetone 2542.28
    n-butanol 583.87
    acetonitrile 398.78
    DMF 2107.76
    toluene 967.8
    isobutanol 448.28
    1,4-dioxane 2133.65
    methyl acetate 1178.76
    THF 3274.55
    2-butanone 2015.74
    n-pentanol 443.45
    sec-butanol 448.23
    n-hexane 108.22
    ethylene glycol 27.43
    NMP 1430.49
    cyclohexane 235.28
    DMSO 1051.86
    n-butyl acetate 1474.59
    n-octanol 199.26
    chloroform 2208.94
    n-propyl acetate 1080.84
    acetic acid 277.82
    dichloromethane 2734.2
    cyclohexanone 2708.7
    propylene glycol 75.34
    isopropyl acetate 1011.03
    DMAc 1636.98
    2-ethoxyethanol 614.44
    isopentanol 570.0
    n-heptane 73.3
    ethyl formate 530.88
    1,2-dichloroethane 2254.47
    n-hexanol 536.89
    2-methoxyethanol 878.8
    isobutyl acetate 836.62
    tetrachloromethane 262.07
    n-pentyl acetate 776.58
    transcutol 2806.88
    n-heptanol 191.31
    ethylbenzene 388.11
    MIBK 862.27
    2-propoxyethanol 913.94
    tert-butanol 375.35
    MTBE 1082.31
    2-butoxyethanol 435.23
    propionic acid 291.35
    o-xylene 352.9
    formic acid 32.41
    diethyl ether 1747.35
    m-xylene 429.32
    p-xylene 472.69
    chlorobenzene 1026.8
    dimethyl carbonate 388.3
    n-octane 37.91
    formamide 90.48
    cyclopentanone 2529.65
    2-pentanone 1850.01
    anisole 786.09
    cyclopentyl methyl ether 1582.39
    gamma-butyrolactone 1727.03
    1-methoxy-2-propanol 688.3
    pyridine 2039.47
    3-pentanone 1386.78
    furfural 1054.5
    n-dodecane 28.15
    diethylene glycol 319.89
    diisopropyl ether 375.5
    tert-amyl alcohol 403.3
    acetylacetone 1584.1
    n-hexadecane 34.23
    acetophenone 720.78
    methyl propionate 1153.98
    isopentyl acetate 1201.55
    trichloroethylene 3361.81
    n-nonanol 195.28
    cyclohexanol 634.38
    benzyl alcohol 500.44
    2-ethylhexanol 376.29
    isooctanol 189.39
    dipropyl ether 759.5
    1,2-dichlorobenzene 754.97
    ethyl lactate 230.61
    propylene carbonate 970.03
    n-methylformamide 412.12
    2-pentanol 418.72
    n-pentane 86.21
    1-propoxy-2-propanol 681.72
    1-methoxy-2-propyl acetate 1009.22
    2-(2-methoxypropoxy) propanol 414.53
    mesitylene 214.82
    ε-caprolactone 1824.59
    p-cymene 190.13
    epichlorohydrin 2672.08
    1,1,1-trichloroethane 1314.52
    2-aminoethanol 112.34
    morpholine-4-carbaldehyde 1567.12
    sulfolane 1462.49
    2,2,4-trimethylpentane 46.49
    2-methyltetrahydrofuran 2372.94
    n-hexyl acetate 856.7
    isooctane 33.75
    2-(2-butoxyethoxy)ethanol 639.34
    sec-butyl acetate 758.98
    tert-butyl acetate 857.7
    decalin 96.45
    glycerin 90.98
    diglyme 1381.4
    acrylic acid 196.33
    isopropyl myristate 304.18
    n-butyric acid 737.86
    acetyl acetate 660.97
    di(2-ethylhexyl) phthalate 224.82
    ethyl propionate 793.66
    nitromethane 676.07
    1,2-diethoxyethane 1684.03
    benzonitrile 617.96
    trioctyl phosphate 149.37
    1-bromopropane 1337.21
    gamma-valerolactone 2686.59
    n-decanol 145.03
    triethyl phosphate 261.23
    4-methyl-2-pentanol 238.01
    propionitrile 487.92
    vinylene carbonate 739.98
    1,1,2-trichlorotrifluoroethane 798.98
    DMS 673.19
    cumene 215.73
    2-octanol 157.35
    2-hexanone 1180.36
    octyl acetate 367.31
    limonene 336.34
    1,2-dimethoxyethane 1761.17
    ethyl orthosilicate 265.28
    tributyl phosphate 232.56
    diacetone alcohol 619.02
    N,N-dimethylaniline 415.2
    acrylonitrile 473.72
    aniline 678.99
    1,3-propanediol 264.58
    bromobenzene 1238.16
    dibromomethane 1704.37
    1,1,2,2-tetrachloroethane 2313.54
    2-methyl-cyclohexyl acetate 563.48
    tetrabutyl urea 336.95
    diisobutyl methanol 177.7
    2-phenylethanol 497.99
    styrene 599.0
    dioctyl adipate 394.23
    dimethyl sulfate 464.99
    ethyl butyrate 795.09
    methyl lactate 227.26
    butyl lactate 389.29
    diethyl carbonate 436.42
    propanediol butyl ether 314.35
    triethyl orthoformate 490.08
    p-tert-butyltoluene 171.74
    methyl 4-tert-butylbenzoate 374.22
    morpholine 2565.67
    tert-butylamine 251.97
    n-dodecanol 116.89
    dimethoxymethane 1652.26
    ethylene carbonate 736.12
    cyrene 400.28
    2-ethoxyethyl acetate 1158.59
    2-ethylhexyl acetate 980.12
    1,2,4-trichlorobenzene 844.35
    4-methylpyridine 2107.3
    dibutyl ether 663.69
    2,6-dimethyl-4-heptanol 177.7
    DEF 1869.63
    dimethyl isosorbide 822.44
    tetrachloroethylene 1350.8
    eugenol 385.91
    triacetin 581.69
    span 80 362.2
    1,4-butanediol 115.57
    1,1-dichloroethane 1723.54
    2-methyl-1-pentanol 461.58
    methyl formate 315.15
    2-methyl-1-butanol 554.04
    n-decane 50.42
    butyronitrile 700.47
    3,7-dimethyl-1-octanol 247.31
    1-chlorooctane 259.52
    1-chlorotetradecane 98.73
    n-nonane 48.01
    undecane 35.67
    tert-butylcyclohexane 74.18
    cyclooctane 61.62
    cyclopentanol 529.29
    tetrahydropyran 2805.39
    tert-amyl methyl ether 724.85
    2,5,8-trioxanonane 762.95
    1-hexene 571.19
    2-isopropoxyethanol 485.64
    2,2,2-trifluoroethanol 71.38
    methyl butyrate 1169.24

    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