Benzenemethanethiol, alpha,alpha,4-trimethyl-

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  • Identifiers

    CAS number
    80819-94-9

    Molecular formula
    C10H14S

    SMILES
    CC1=CC=C(C=C1)C(C)(C)S

  • Odor profile

    Fragrance
    Sulfurous 76.36%
    Tropical 55.59%
    Meaty 53.91%
    Floral 51.66%
    Roasted 41.01%
    Grapefruit 40.86%
    Onion 37.77%
    Burnt 36.16%
    Fruity 32.77%
    Woody 32.2%

     

    Flavor
    Sulfurous 37.98%
    Floral 37.38%
    Meaty 37.36%
    Woody 35.37%
    Sulfury 25.94%
    Tropical 24.35%
    Citrus 24.3%
    Spicy 23.75%
    Mild 21.86%
    Catty 20.85%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    7.1 (neutral)

    Molecular weight
    166.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    227°C

    Flash point

    • 81.1 ˚C est.

  • Synonyms

    • Benzenemethanethiol, alpha,alpha,4-trimethyl-
    • 80819-94-9
    • 2-(4-methylphenyl)propane-2-thiol
    • Benzenemethanethiol, .alpha.,.alpha.,4-trimethyl-
    • SCHEMBL3918056
    • DTXSID90868595
    • PYXRMUAJINRNHA-UHFFFAOYSA-N

  • Applications

    Benzenemethanethiol, alpha,alpha,4-trimethyl- (CAS 80819-94-9) is primarily used as an odorant and fragrance ingredient in perfumery and cosmetics, contributing sulfur-containing notes that help shape green, floral, or spicy profiles. It is commonly evaluated as an intermediate in organic synthesis, serving as a building block for sulfur-containing aroma compounds and other specialty chemicals. In industrial manufacturing and product formulation, it is used as an odorant additive in coatings and inks, as well as in household products such as detergents and air fresheners to impart a characteristic scent. It may also serve as a reactive intermediate for aroma-chemical syntheses in polymer and materials applications. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 189.32
    methanol 116.84
    isopropanol 126.13
    water 0.24
    ethyl acetate 249.88
    n-propanol 149.48
    acetone 223.43
    n-butanol 165.01
    acetonitrile 155.46
    DMF 203.18
    toluene 177.62
    isobutanol 89.83
    1,4-dioxane 631.4
    methyl acetate 190.48
    THF 810.03
    2-butanone 224.98
    n-pentanol 120.27
    sec-butanol 123.12
    n-hexane 58.25
    ethylene glycol 17.51
    NMP 207.62
    cyclohexane 93.98
    DMSO 122.82
    n-butyl acetate 272.22
    n-octanol 138.4
    chloroform 405.92
    n-propyl acetate 150.35
    acetic acid 91.09
    dichloromethane 324.16
    cyclohexanone 293.82
    propylene glycol 38.91
    isopropyl acetate 158.91
    DMAc 206.53
    2-ethoxyethanol 153.2
    isopentanol 123.46
    n-heptane 122.46
    ethyl formate 117.34
    1,2-dichloroethane 178.56
    n-hexanol 290.38
    2-methoxyethanol 223.64
    isobutyl acetate 127.61
    tetrachloromethane 71.72
    n-pentyl acetate 137.57
    transcutol 538.34
    n-heptanol 136.53
    ethylbenzene 104.51
    MIBK 142.56
    2-propoxyethanol 346.92
    tert-butanol 163.57
    MTBE 229.43
    2-butoxyethanol 173.79
    propionic acid 72.96
    o-xylene 99.55
    formic acid 20.94
    diethyl ether 319.18
    m-xylene 112.47
    p-xylene 130.06
    chlorobenzene 166.91
    dimethyl carbonate 75.13
    n-octane 36.87
    formamide 41.55
    cyclopentanone 321.67
    2-pentanone 224.3
    anisole 209.85
    cyclopentyl methyl ether 310.94
    gamma-butyrolactone 256.79
    1-methoxy-2-propanol 193.52
    pyridine 294.43
    3-pentanone 166.44
    furfural 222.21
    n-dodecane 29.31
    diethylene glycol 136.89
    diisopropyl ether 109.86
    tert-amyl alcohol 135.59
    acetylacetone 200.26
    n-hexadecane 32.93
    acetophenone 155.46
    methyl propionate 167.03
    isopentyl acetate 228.5
    trichloroethylene 312.9
    n-nonanol 131.61
    cyclohexanol 143.49
    benzyl alcohol 111.29
    2-ethylhexanol 197.42
    isooctanol 104.24
    dipropyl ether 321.71
    1,2-dichlorobenzene 131.17
    ethyl lactate 61.68
    propylene carbonate 169.04
    n-methylformamide 82.45
    2-pentanol 120.35
    n-pentane 55.35
    1-propoxy-2-propanol 256.73
    1-methoxy-2-propyl acetate 254.84
    2-(2-methoxypropoxy) propanol 184.45
    mesitylene 77.71
    ε-caprolactone 245.33
    p-cymene 105.37
    epichlorohydrin 322.4
    1,1,1-trichloroethane 203.0
    2-aminoethanol 53.46
    morpholine-4-carbaldehyde 321.6
    sulfolane 201.26
    2,2,4-trimethylpentane 26.94
    2-methyltetrahydrofuran 488.52
    n-hexyl acetate 209.08
    isooctane 24.86
    2-(2-butoxyethoxy)ethanol 242.5
    sec-butyl acetate 124.81
    tert-butyl acetate 187.94
    decalin 45.33
    glycerin 47.06
    diglyme 398.24
    acrylic acid 54.5
    isopropyl myristate 111.61
    n-butyric acid 138.11
    acetyl acetate 148.23
    di(2-ethylhexyl) phthalate 91.8
    ethyl propionate 143.64
    nitromethane 140.45
    1,2-diethoxyethane 324.57
    benzonitrile 145.38
    trioctyl phosphate 70.97
    1-bromopropane 182.14
    gamma-valerolactone 368.43
    n-decanol 104.76
    triethyl phosphate 93.68
    4-methyl-2-pentanol 79.38
    propionitrile 128.2
    vinylene carbonate 153.08
    1,1,2-trichlorotrifluoroethane 151.34
    DMS 134.13
    cumene 72.26
    2-octanol 90.47
    2-hexanone 178.78
    octyl acetate 133.23
    limonene 149.8
    1,2-dimethoxyethane 361.19
    ethyl orthosilicate 100.95
    tributyl phosphate 82.55
    diacetone alcohol 157.2
    N,N-dimethylaniline 133.13
    acrylonitrile 108.72
    aniline 142.72
    1,3-propanediol 91.72
    bromobenzene 183.83
    dibromomethane 240.61
    1,1,2,2-tetrachloroethane 246.38
    2-methyl-cyclohexyl acetate 181.45
    tetrabutyl urea 104.58
    diisobutyl methanol 105.2
    2-phenylethanol 177.26
    styrene 122.34
    dioctyl adipate 133.75
    dimethyl sulfate 76.65
    ethyl butyrate 203.86
    methyl lactate 65.72
    butyl lactate 94.22
    diethyl carbonate 131.92
    propanediol butyl ether 131.33
    triethyl orthoformate 160.34
    p-tert-butyltoluene 110.51
    methyl 4-tert-butylbenzoate 150.1
    morpholine 558.68
    tert-butylamine 127.14
    n-dodecanol 84.63
    dimethoxymethane 244.01
    ethylene carbonate 132.9
    cyrene 146.01
    2-ethoxyethyl acetate 186.64
    2-ethylhexyl acetate 216.65
    1,2,4-trichlorobenzene 155.57
    4-methylpyridine 276.48
    dibutyl ether 196.28
    2,6-dimethyl-4-heptanol 105.2
    DEF 191.49
    dimethyl isosorbide 321.92
    tetrachloroethylene 147.57
    eugenol 135.01
    triacetin 161.7
    span 80 170.34
    1,4-butanediol 35.57
    1,1-dichloroethane 197.21
    2-methyl-1-pentanol 107.55
    methyl formate 67.66
    2-methyl-1-butanol 108.82
    n-decane 49.04
    butyronitrile 178.26
    3,7-dimethyl-1-octanol 134.01
    1-chlorooctane 111.41
    1-chlorotetradecane 57.31
    n-nonane 48.91
    undecane 36.74
    tert-butylcyclohexane 44.39
    cyclooctane 41.44
    cyclopentanol 138.78
    tetrahydropyran 563.25
    tert-amyl methyl ether 184.78
    2,5,8-trioxanonane 293.35
    1-hexene 146.84
    2-isopropoxyethanol 129.48
    2,2,2-trifluoroethanol 29.96
    methyl butyrate 160.69

    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