Benzenemethanethiol, alpha,alpha-diphenyl-

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  • Identifiers

    CAS number
    3695-77-0

    Molecular formula
    C19H16S

    SMILES
    C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)S

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Green 49.93%
    Floral 45.91%
    Fruity 41.68%
    Rose 36.61%
    Earthy 35.73%
    Metallic 31.6%
    Sulfurous 31.47%
    Geranium 27.69%
    Mushroom 27.0%
    Burnt 26.48%

     

    Flavor
    Rose 25.82%
    Bitter 23.86%
    Green 21.11%
    Tar 20.55%
    Tarry 20.19%
    Geranium 20.07%
    Moth ball 20.01%
    Metallic 19.84%
    Naphthelene 19.82%
    Nitrile 19.06%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.7

    pKa est.
    4.97 (weak acid)

    Molecular weight
    276.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    453°C

    Flash point

    • 178.98 ˚C est.

  • Synonyms

    • Triphenylmethanethiol
    • Triphenylmethyl mercaptan
    • 3695-77-0
    • Tritylthiol
    • Trityl mercaptan
    • Methanethiol, triphenyl-
    • Triphenylmethylmercaptan
    • alpha,alpha-Diphenylbenzenemethanethiol
    • T7AQN86QSJ
    • EINECS 223-020-3
    • Hydrotriphenylsulfur
    • NSC 22520
    • Benzenemethanethiol, .alpha.,.alpha.-diphenyl-
    • BRN 2113168
    • triphenyl-methanethiol
    • Benzenemethanethiol, alpha,alpha-diphenyl-
    • AI3-51275
    • MFCD00004854
    • NSC-22520
    • DTXSID1063142
    • 4-06-00-05049 (Beilstein Handbook Reference)
    • tritylmercaptan
    • C19H16S
    • triphenylmethanthiol
    • triphenylmethane thiol
    • Triphenymethyl mercaptan
    • UNII-T7AQN86QSJ
    • Triphenylmethanethiol, 97%
    • SCHEMBL34008
    • CHEMBL402454
    • DTXCID0039271
    • BDBM23791
    • NSC22520
    • I+-,I+--Diphenylbenzenemethanethiol
    • STK331131
    • Benzenemethanethiol,.alpha.-diphenyl-
    • AKOS005438722
    • DS-7372
    • FT76361
    • Triphenylmethyl-containing compound, 20
    • SY010766
    • DB-049040
    • CS-0132389
    • NS00030131
    • T2244
    • EN300-20175
    • S10655
    • Triphenylmethanethiol, purum, >=96.0% (HPLC)
    • 223-020-3

  • Applications

    Benzenemethanethiol, alpha,alpha-diphenyl- (CAS 3695-77-0) is primarily used as a fragrance ingredient in perfumery and cosmetics, acting as an odorant and potentially contributing to fragrance fixation in formulations; it is also employed as an industrial chemical intermediate for the synthesis of specialty aromatic compounds and related additives; in household products, it may serve as a fragrance component in air fresheners and cleaners; at the industrial scale, it is often considered a building block for sulfur-containing aromatic compounds or related derivatives; and in the polymers/plastics sector, it can be used as a precursor for sulfur-containing monomers or additives used to modify polymer formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 14.92
    methanol 6.96
    isopropanol 10.46
    water 0.01
    ethyl acetate 109.73
    n-propanol 21.74
    acetone 229.13
    n-butanol 16.73
    acetonitrile 32.22
    DMF 666.68
    toluene 189.5
    isobutanol 16.31
    1,4-dioxane 383.24
    methyl acetate 132.95
    THF 1199.56
    2-butanone 207.08
    n-pentanol 17.4
    sec-butanol 15.51
    n-hexane 11.29
    ethylene glycol 2.9
    NMP 840.49
    cyclohexane 29.3
    DMSO 222.38
    n-butyl acetate 104.22
    n-octanol 19.7
    chloroform 536.56
    n-propyl acetate 85.71
    acetic acid 24.34
    dichloromethane 714.91
    cyclohexanone 517.64
    propylene glycol 6.2
    isopropyl acetate 80.42
    DMAc 530.6
    2-ethoxyethanol 33.32
    isopentanol 16.41
    n-heptane 17.82
    ethyl formate 73.64
    1,2-dichloroethane 559.12
    n-hexanol 28.73
    2-methoxyethanol 53.37
    isobutyl acetate 71.72
    tetrachloromethane 52.06
    n-pentyl acetate 83.17
    transcutol 68.86
    n-heptanol 19.93
    ethylbenzene 83.17
    MIBK 91.26
    2-propoxyethanol 52.5
    tert-butanol 16.66
    MTBE 53.42
    2-butoxyethanol 35.91
    propionic acid 31.94
    o-xylene 80.83
    formic acid 3.6
    diethyl ether 92.29
    m-xylene 77.15
    p-xylene 91.08
    chlorobenzene 234.52
    dimethyl carbonate 132.8
    n-octane 9.82
    formamide 17.28
    cyclopentanone 1114.75
    2-pentanone 171.05
    anisole 152.61
    cyclopentyl methyl ether 323.78
    gamma-butyrolactone 824.51
    1-methoxy-2-propanol 41.71
    pyridine 529.04
    3-pentanone 184.95
    furfural 432.23
    n-dodecane 5.71
    diethylene glycol 23.21
    diisopropyl ether 30.47
    tert-amyl alcohol 18.33
    acetylacetone 246.08
    n-hexadecane 7.14
    acetophenone 159.63
    methyl propionate 155.24
    isopentyl acetate 92.88
    trichloroethylene 1053.22
    n-nonanol 21.32
    cyclohexanol 39.18
    benzyl alcohol 61.32
    2-ethylhexanol 33.01
    isooctanol 19.16
    dipropyl ether 94.73
    1,2-dichlorobenzene 208.4
    ethyl lactate 31.42
    propylene carbonate 258.33
    n-methylformamide 91.57
    2-pentanol 13.78
    n-pentane 6.85
    1-propoxy-2-propanol 42.97
    1-methoxy-2-propyl acetate 112.46
    2-(2-methoxypropoxy) propanol 38.86
    mesitylene 44.75
    ε-caprolactone 295.43
    p-cymene 45.74
    epichlorohydrin 829.06
    1,1,1-trichloroethane 293.17
    2-aminoethanol 8.22
    morpholine-4-carbaldehyde 446.12
    sulfolane 822.1
    2,2,4-trimethylpentane 5.16
    2-methyltetrahydrofuran 436.01
    n-hexyl acetate 87.15
    isooctane 3.84
    2-(2-butoxyethoxy)ethanol 44.0
    sec-butyl acetate 60.83
    tert-butyl acetate 90.95
    decalin 18.31
    glycerin 9.41
    diglyme 143.83
    acrylic acid 34.88
    isopropyl myristate 40.29
    n-butyric acid 45.7
    acetyl acetate 89.56
    di(2-ethylhexyl) phthalate 34.61
    ethyl propionate 91.13
    nitromethane 118.78
    1,2-diethoxyethane 84.24
    benzonitrile 111.28
    trioctyl phosphate 25.45
    1-bromopropane 177.08
    gamma-valerolactone 703.82
    n-decanol 16.55
    triethyl phosphate 50.72
    4-methyl-2-pentanol 11.86
    propionitrile 46.9
    vinylene carbonate 217.81
    1,1,2-trichlorotrifluoroethane 198.33
    DMS 134.88
    cumene 46.42
    2-octanol 16.68
    2-hexanone 108.47
    octyl acetate 47.73
    limonene 64.84
    1,2-dimethoxyethane 171.55
    ethyl orthosilicate 45.51
    tributyl phosphate 30.2
    diacetone alcohol 70.05
    N,N-dimethylaniline 102.88
    acrylonitrile 75.53
    aniline 97.77
    1,3-propanediol 12.21
    bromobenzene 315.22
    dibromomethane 406.68
    1,1,2,2-tetrachloroethane 657.39
    2-methyl-cyclohexyl acetate 82.53
    tetrabutyl urea 55.21
    diisobutyl methanol 23.09
    2-phenylethanol 62.52
    styrene 114.75
    dioctyl adipate 60.85
    dimethyl sulfate 262.43
    ethyl butyrate 95.07
    methyl lactate 47.38
    butyl lactate 41.79
    diethyl carbonate 61.25
    propanediol butyl ether 22.72
    triethyl orthoformate 64.53
    p-tert-butyltoluene 41.57
    methyl 4-tert-butylbenzoate 90.97
    morpholine 324.89
    tert-butylamine 11.62
    n-dodecanol 14.03
    dimethoxymethane 289.25
    ethylene carbonate 164.09
    cyrene 99.31
    2-ethoxyethyl acetate 107.47
    2-ethylhexyl acetate 89.93
    1,2,4-trichlorobenzene 266.84
    4-methylpyridine 350.93
    dibutyl ether 59.57
    2,6-dimethyl-4-heptanol 23.09
    DEF 233.45
    dimethyl isosorbide 159.84
    tetrachloroethylene 349.91
    eugenol 66.47
    triacetin 87.35
    span 80 35.53
    1,4-butanediol 5.88
    1,1-dichloroethane 270.07
    2-methyl-1-pentanol 19.21
    methyl formate 105.34
    2-methyl-1-butanol 17.75
    n-decane 10.97
    butyronitrile 46.84
    3,7-dimethyl-1-octanol 21.18
    1-chlorooctane 43.86
    1-chlorotetradecane 17.21
    n-nonane 10.64
    undecane 7.59
    tert-butylcyclohexane 13.43
    cyclooctane 12.23
    cyclopentanol 81.7
    tetrahydropyran 353.13
    tert-amyl methyl ether 51.62
    2,5,8-trioxanonane 89.7
    1-hexene 39.91
    2-isopropoxyethanol 29.4
    2,2,2-trifluoroethanol 15.03
    methyl butyrate 124.35

    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