2-Tert-butylthiophenol

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  • Identifiers

    CAS number
    19728-41-7

    Molecular formula
    C10H14S

    SMILES
    CC(C)(C)C1=CC=CC=C1S

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 74.64%
    Meaty 63.83%
    Roasted 56.05%
    Burnt 49.28%
    Smoky 46.94%
    Phenolic 44.98%
    Coffee 36.51%
    Savory 36.07%
    Woody 32.52%
    Onion 31.59%

     

    Flavor
    Phenolic 35.98%
    Meaty 30.71%
    Medicinal 25.53%
    Sulfurous 24.41%
    Mild 23.17%
    Woody 23.15%
    Creosote 23.09%
    Camphor 22.92%
    Burnt 21.51%
    Guaiacol 21.16%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    7.27 (neutral)

    Molecular weight
    166.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    232°C

    Flash point

    • 93.53 ˚C est.

  • Synonyms

    • 19728-41-7
    • 2-TERT-BUTYLTHIOPHENOL
    • 2-tert-butylbenzenethiol
    • Benzenethiol, 2-(1,1-dimethylethyl)-
    • o-tert-Butylbenzenethiol
    • 2-(1,1-Dimethylethyl)benzenethiol
    • 7KA8Q65UQU
    • Benzenethiol, o-tert-butyl-
    • DTXSID00383527
    • RefChem:483697
    • DTXCID20334551
    • 678-768-7
    • 2-(tert-Butyl)benzenethiol
    • 2-tert-butylbenzene-1-thiol
    • 2-(tert-Butyl)thiophenol
    • 53584-22-8
    • MFCD00041503
    • tert-Butylbenzenethiol
    • Benzenethiol,2-(1,1-dimethylethyl)-
    • EINECS 258-646-6
    • thiyl t-butylbenzene
    • 2-t-butyl-thiophenol
    • 2-t-butylbenzenethiol
    • 2-tertbutylbenzenethiol
    • 2-tert-Butyl thiophenol
    • 2-tert-butyl-benzenethiol
    • UNII-7KA8Q65UQU
    • SCHEMBL732201
    • SCHEMBL732202
    • 2-(tert-Butyl)phenyl mercaptan
    • SCHEMBL30772132
    • GEO-04077
    • AKOS015908640
    • DB-008233
    • CS-0119981
    • NS00058746
    • EN300-1845683
    • 19728-41-7

  • Applications

    2-Tert-butylthiophenol (CAS 19728-41-7) is primarily used as a building block in organic synthesis and as an odorant in fragrance-related applications; in practice, it may be employed as a fragrance component in perfumery and cosmetics/personal care, where sulfur-containing aromatic compounds contribute distinctive notes. It can serve as an intermediate for the synthesis of sulfur-containing specialty chemicals, supporting industrial manufacturing. It may also be used as a precursor or functional additive in polymer and plastics formulations to introduce thioether linkages and modify properties. Additionally, it may find use in household products as a fragrance source, subject to formulation constraints and regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 418.77
    methanol 405.88
    isopropanol 369.71
    water 0.95
    ethyl acetate 558.52
    n-propanol 426.64
    acetone 867.77
    n-butanol 466.23
    acetonitrile 470.42
    DMF 636.48
    toluene 566.76
    isobutanol 371.39
    1,4-dioxane 1302.71
    methyl acetate 529.56
    THF 2647.74
    2-butanone 714.73
    n-pentanol 354.01
    sec-butanol 383.34
    n-hexane 459.32
    ethylene glycol 82.16
    NMP 794.54
    cyclohexane 475.53
    DMSO 489.72
    n-butyl acetate 621.59
    n-octanol 341.98
    chloroform 979.43
    n-propyl acetate 354.99
    acetic acid 204.92
    dichloromethane 868.43
    cyclohexanone 1149.74
    propylene glycol 104.31
    isopropyl acetate 407.8
    DMAc 464.53
    2-ethoxyethanol 324.9
    isopentanol 395.54
    n-heptane 360.37
    ethyl formate 305.77
    1,2-dichloroethane 704.23
    n-hexanol 831.64
    2-methoxyethanol 478.41
    isobutyl acetate 314.7
    tetrachloromethane 301.58
    n-pentyl acetate 361.61
    transcutol 579.27
    n-heptanol 338.7
    ethylbenzene 274.92
    MIBK 491.15
    2-propoxyethanol 799.68
    tert-butanol 496.71
    MTBE 718.83
    2-butoxyethanol 361.81
    propionic acid 253.45
    o-xylene 290.31
    formic acid 56.06
    diethyl ether 981.87
    m-xylene 417.77
    p-xylene 312.21
    chlorobenzene 456.75
    dimethyl carbonate 252.48
    n-octane 137.27
    formamide 78.79
    cyclopentanone 1415.87
    2-pentanone 756.38
    anisole 408.47
    cyclopentyl methyl ether 1274.56
    gamma-butyrolactone 1145.93
    1-methoxy-2-propanol 448.02
    pyridine 599.71
    3-pentanone 572.06
    furfural 586.36
    n-dodecane 79.31
    diethylene glycol 385.69
    diisopropyl ether 386.95
    tert-amyl alcohol 406.68
    acetylacetone 561.76
    n-hexadecane 91.19
    acetophenone 292.17
    methyl propionate 488.8
    isopentyl acetate 539.63
    trichloroethylene 907.66
    n-nonanol 275.71
    cyclohexanol 577.68
    benzyl alcohol 232.44
    2-ethylhexanol 470.31
    isooctanol 258.04
    dipropyl ether 736.61
    1,2-dichlorobenzene 352.75
    ethyl lactate 155.81
    propylene carbonate 563.56
    n-methylformamide 258.66
    2-pentanol 391.34
    n-pentane 350.59
    1-propoxy-2-propanol 563.02
    1-methoxy-2-propyl acetate 474.63
    2-(2-methoxypropoxy) propanol 241.46
    mesitylene 280.39
    ε-caprolactone 739.23
    p-cymene 199.21
    epichlorohydrin 1076.37
    1,1,1-trichloroethane 729.49
    2-aminoethanol 137.26
    morpholine-4-carbaldehyde 672.43
    sulfolane 1091.99
    2,2,4-trimethylpentane 129.92
    2-methyltetrahydrofuran 1515.05
    n-hexyl acetate 530.62
    isooctane 127.82
    2-(2-butoxyethoxy)ethanol 344.39
    sec-butyl acetate 279.98
    tert-butyl acetate 501.19
    decalin 180.87
    glycerin 140.41
    diglyme 622.13
    acrylic acid 187.74
    isopropyl myristate 221.38
    n-butyric acid 378.33
    acetyl acetate 308.2
    di(2-ethylhexyl) phthalate 151.43
    ethyl propionate 333.62
    nitromethane 374.53
    1,2-diethoxyethane 494.75
    benzonitrile 311.84
    trioctyl phosphate 155.1
    1-bromopropane 693.74
    gamma-valerolactone 1044.9
    n-decanol 206.57
    triethyl phosphate 169.96
    4-methyl-2-pentanol 245.53
    propionitrile 451.12
    vinylene carbonate 412.16
    1,1,2-trichlorotrifluoroethane 361.93
    DMS 316.44
    cumene 197.1
    2-octanol 250.42
    2-hexanone 492.19
    octyl acetate 268.31
    limonene 347.47
    1,2-dimethoxyethane 689.24
    ethyl orthosilicate 178.44
    tributyl phosphate 164.79
    diacetone alcohol 417.14
    N,N-dimethylaniline 269.67
    acrylonitrile 363.15
    aniline 324.37
    1,3-propanediol 208.86
    bromobenzene 503.38
    dibromomethane 777.32
    1,1,2,2-tetrachloroethane 712.06
    2-methyl-cyclohexyl acetate 313.97
    tetrabutyl urea 214.07
    diisobutyl methanol 244.88
    2-phenylethanol 346.84
    styrene 299.32
    dioctyl adipate 222.87
    dimethyl sulfate 326.53
    ethyl butyrate 369.3
    methyl lactate 196.44
    butyl lactate 211.09
    diethyl carbonate 209.44
    propanediol butyl ether 249.31
    triethyl orthoformate 257.57
    p-tert-butyltoluene 216.87
    methyl 4-tert-butylbenzoate 288.17
    morpholine 1086.7
    tert-butylamine 375.79
    n-dodecanol 167.37
    dimethoxymethane 740.7
    ethylene carbonate 403.7
    cyrene 271.45
    2-ethoxyethyl acetate 367.61
    2-ethylhexyl acetate 467.5
    1,2,4-trichlorobenzene 376.75
    4-methylpyridine 661.76
    dibutyl ether 458.27
    2,6-dimethyl-4-heptanol 244.88
    DEF 543.2
    dimethyl isosorbide 460.68
    tetrachloroethylene 496.88
    eugenol 243.42
    triacetin 269.77
    span 80 264.47
    1,4-butanediol 119.65
    1,1-dichloroethane 737.02
    2-methyl-1-pentanol 298.88
    methyl formate 277.99
    2-methyl-1-butanol 382.35
    n-decane 139.97
    butyronitrile 522.06
    3,7-dimethyl-1-octanol 273.92
    1-chlorooctane 328.57
    1-chlorotetradecane 138.3
    n-nonane 165.74
    undecane 101.26
    tert-butylcyclohexane 185.15
    cyclooctane 230.2
    cyclopentanol 580.82
    tetrahydropyran 1596.43
    tert-amyl methyl ether 540.98
    2,5,8-trioxanonane 376.36
    1-hexene 696.65
    2-isopropoxyethanol 278.32
    2,2,2-trifluoroethanol 96.11
    methyl butyrate 401.75

    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