Tococysteamide

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  • Identifiers

    CAS number
    124382-56-5

    Molecular formula
    C16H23NO3S

    SMILES
    CC1=C(C2=C(CCC(O2)(C)C(=O)NCCS)C(=C1O)C)C

    Safety labels

  • Odor profile

    Fragrance
    Meaty 44.02%
    Odorless 41.37%
    Savory 38.77%
    Roasted 31.21%
    Burnt 26.8%
    Cooked 23.43%
    Smoky 22.14%
    Cooling 20.44%
    Milky 18.89%
    Spicy 18.08%

     

    Flavor
    Bitter 40.56%
    Odorless 32.07%
    Roasted 30.2%
    Bland 26.53%
    Mild 25.22%
    Sweet-like 21.89%
    Burnt 21.82%
    Parsley 20.35%
    Eugenol 20.25%
    Taco 20.09%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    7.92 (neutral)

    Molecular weight
    309.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    707°C

    Flash point

    • 171.73 ˚C est.

  • Synonyms

    • Tococysteamide
    • Tocopherol cysteamine
    • (+/-)-Tococysteamide
    • Tococysteamide, (+/-)-
    • 124382-56-5
    • Tococysteamide [INCI]
    • UNII-T82U4YZ525
    • T82U4YZ525
    • 2H-1-Benzopyran-2-carboxamide, 3,4-dihydro-6-hydroxy-N-(2-mercaptoethyl)-2,5,7,8-tetramethyl-
    • 6-hydroxy-2,5,7,8-tetramethyl-N-(2-sulfanylethyl)-3,4-dihydrochromene-2-carboxamide
    • CHEMBL4204761
    • SCHEMBL29670762
    • DTXSID00924792
    • DL0776
    • Q27289788
    • 6-Hydroxy-2,5,7,8-tetramethyl-N-(2-sulfanylethyl)-3,4-dihydro-2H-1-benzopyran-2-carboximidic acid
    • 124382-56-5

  • Applications

    Tococysteamide (CAS 124382-56-5) is typically considered for several real-world applications in formulation and manufacturing; it may be used as an intermediate in organic synthesis; as a fragrance odorant or fixative in perfumery; as a processing additive in cosmetics/personal care products; as an additive in coatings and inks; as a processing aid in polymer/plastics formulations; and as a specialty component in cleaning formulations. All uses are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 52.02
    methanol 105.66
    isopropanol 33.95
    water 1.13
    ethyl acetate 40.78
    n-propanol 38.57
    acetone 89.63
    n-butanol 32.82
    acetonitrile 25.84
    DMF 177.96
    toluene 17.16
    isobutanol 27.16
    1,4-dioxane 123.37
    methyl acetate 53.75
    THF 139.67
    2-butanone 60.64
    n-pentanol 33.69
    sec-butanol 23.82
    n-hexane 0.59
    ethylene glycol 17.23
    NMP 87.72
    cyclohexane 1.19
    DMSO 188.04
    n-butyl acetate 37.61
    n-octanol 20.36
    chloroform 113.3
    n-propyl acetate 40.76
    acetic acid 85.59
    dichloromethane 108.68
    cyclohexanone 84.96
    propylene glycol 13.84
    isopropyl acetate 30.78
    DMAc 150.9
    2-ethoxyethanol 102.26
    isopentanol 30.8
    n-heptane 0.75
    ethyl formate 38.72
    1,2-dichloroethane 59.12
    n-hexanol 29.18
    2-methoxyethanol 115.11
    isobutyl acetate 30.22
    tetrachloromethane 13.06
    n-pentyl acetate 48.96
    transcutol 141.46
    n-heptanol 27.78
    ethylbenzene 11.71
    MIBK 33.96
    2-propoxyethanol 85.53
    tert-butanol 36.79
    MTBE 27.39
    2-butoxyethanol 66.82
    propionic acid 37.22
    o-xylene 14.99
    formic acid 57.76
    diethyl ether 25.92
    m-xylene 14.08
    p-xylene 18.55
    chlorobenzene 36.08
    dimethyl carbonate 35.29
    n-octane 0.9
    formamide 94.23
    cyclopentanone 95.47
    2-pentanone 44.61
    anisole 36.33
    cyclopentyl methyl ether 30.69
    gamma-butyrolactone 102.55
    1-methoxy-2-propanol 73.28
    pyridine 82.83
    3-pentanone 34.48
    furfural 107.91
    n-dodecane 1.07
    diethylene glycol 83.79
    diisopropyl ether 7.94
    tert-amyl alcohol 28.77
    acetylacetone 70.01
    n-hexadecane 1.23
    acetophenone 48.82
    methyl propionate 38.34
    isopentyl acetate 38.56
    trichloroethylene 128.43
    n-nonanol 22.12
    cyclohexanol 24.44
    benzyl alcohol 48.83
    2-ethylhexanol 17.23
    isooctanol 24.51
    dipropyl ether 13.64
    1,2-dichlorobenzene 36.16
    ethyl lactate 27.03
    propylene carbonate 51.4
    n-methylformamide 74.41
    2-pentanol 16.92
    n-pentane 0.6
    1-propoxy-2-propanol 49.48
    1-methoxy-2-propyl acetate 49.6
    2-(2-methoxypropoxy) propanol 52.09
    mesitylene 9.09
    ε-caprolactone 64.28
    p-cymene 10.68
    epichlorohydrin 125.89
    1,1,1-trichloroethane 40.91
    2-aminoethanol 33.26
    morpholine-4-carbaldehyde 145.4
    sulfolane 121.5
    2,2,4-trimethylpentane 1.0
    2-methyltetrahydrofuran 49.04
    n-hexyl acetate 45.87
    isooctane 0.87
    2-(2-butoxyethoxy)ethanol 68.29
    sec-butyl acetate 25.6
    tert-butyl acetate 35.71
    decalin 1.43
    glycerin 32.16
    diglyme 131.07
    acrylic acid 41.56
    isopropyl myristate 18.3
    n-butyric acid 43.4
    acetyl acetate 41.9
    di(2-ethylhexyl) phthalate 28.49
    ethyl propionate 29.16
    nitromethane 136.92
    1,2-diethoxyethane 54.23
    benzonitrile 46.27
    trioctyl phosphate 19.88
    1-bromopropane 16.56
    gamma-valerolactone 150.55
    n-decanol 16.22
    triethyl phosphate 20.66
    4-methyl-2-pentanol 14.39
    propionitrile 22.8
    vinylene carbonate 58.71
    1,1,2-trichlorotrifluoroethane 87.94
    DMS 48.88
    cumene 10.07
    2-octanol 19.48
    2-hexanone 42.51
    octyl acetate 25.31
    limonene 11.13
    1,2-dimethoxyethane 134.74
    ethyl orthosilicate 19.92
    tributyl phosphate 20.56
    diacetone alcohol 46.38
    N,N-dimethylaniline 28.4
    acrylonitrile 38.11
    aniline 31.96
    1,3-propanediol 51.19
    bromobenzene 29.44
    dibromomethane 48.61
    1,1,2,2-tetrachloroethane 87.98
    2-methyl-cyclohexyl acetate 32.47
    tetrabutyl urea 28.78
    diisobutyl methanol 11.99
    2-phenylethanol 47.44
    styrene 14.2
    dioctyl adipate 30.02
    dimethyl sulfate 58.29
    ethyl butyrate 26.67
    methyl lactate 29.54
    butyl lactate 37.64
    diethyl carbonate 22.01
    propanediol butyl ether 50.16
    triethyl orthoformate 24.33
    p-tert-butyltoluene 10.29
    methyl 4-tert-butylbenzoate 50.26
    morpholine 99.47
    tert-butylamine 15.23
    n-dodecanol 11.93
    dimethoxymethane 111.08
    ethylene carbonate 48.19
    cyrene 64.42
    2-ethoxyethyl acetate 75.62
    2-ethylhexyl acetate 30.11
    1,2,4-trichlorobenzene 45.0
    4-methylpyridine 66.02
    dibutyl ether 16.17
    2,6-dimethyl-4-heptanol 11.99
    DEF 50.14
    dimethyl isosorbide 85.09
    tetrachloroethylene 68.69
    eugenol 59.62
    triacetin 59.81
    span 80 42.58
    1,4-butanediol 32.6
    1,1-dichloroethane 41.16
    2-methyl-1-pentanol 32.47
    methyl formate 72.54
    2-methyl-1-butanol 26.7
    n-decane 1.8
    butyronitrile 24.5
    3,7-dimethyl-1-octanol 18.65
    1-chlorooctane 9.37
    1-chlorotetradecane 4.37
    n-nonane 1.35
    undecane 1.35
    tert-butylcyclohexane 1.49
    cyclooctane 0.55
    cyclopentanol 27.02
    tetrahydropyran 49.75
    tert-amyl methyl ether 19.38
    2,5,8-trioxanonane 89.44
    1-hexene 3.8
    2-isopropoxyethanol 66.86
    2,2,2-trifluoroethanol 41.95
    methyl butyrate 40.18

    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