t-Butyl thiolacetate

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  • Identifiers

    CAS number
    999-90-6

    Molecular formula
    C6H12OS

    SMILES
    CC(=O)SC(C)(C)C

    Safety labels

    Flammable
    Flammable

  • Odor profile

    Fragrance
    Sulfurous 91.75%
    Tropical 78.91%
    Green 63.37%
    Meaty 60.59%
    Fruity 59.59%
    Vegetable 57.84%
    Onion 43.22%
    Black currant 41.37%
    Cheesy 39.95%
    Alliaceous 39.87%

     

    Flavor
    Sulfurous 50.89%
    Meaty 42.39%
    Sulfury 37.97%
    Green 35.42%
    Earthy 34.03%
    Vegetable 31.77%
    Burnt 29.72%
    Roasted 26.64%
    Onion 26.35%
    Box tree 26.2%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    8.37 (weak base)

    Molecular weight
    132.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    167°C

    Flash point

    • 47.65 ˚C est.

  • Synonyms

    • S-tert-Butyl thioacetate
    • 999-90-6
    • t-Butyl thiolacetate
    • DTXSID50244290
    • RefChem:890172
    • DTXCID50166781
    • 627-172-5
    • S-tert-butyl ethanethioate
    • s-t-butyl thioacetate
    • 1-(tert-butylsulfanyl)ethan-1-one
    • Ethanethioic acid S-tert-butyl ester
    • ethanethioic acid, S-(1,1-dimethylethyl) ester
    • CH3C(O)SC(CH3)3
    • MFCD00042941
    • S-(tert-Butyl) ethanethioate
    • s-tert-Butyl thioacetate,98%
    • SCHEMBL6080520
    • SCHEMBL8467247
    • S-tert-Butyl thioacetate, 98%
    • S-(tert-Butyl) ethanethioate #
    • AKOS025295974
    • DB-321485
    • S-tert-Butyl thioacetate, purum, >=98.0% (GC)
    • InChI=1/C6H12OS/c1-5(7)8-6(2,3)4/h1-4H
    • 999-90-6

  • Applications

    t-Butyl thiolacetate (CAS 999-90-6) is primarily used as an intermediate in organic synthesis, commonly serving as a protected thiol (S-acetyl) group that can be selectively deprotected to furnish a free thiol. It provides a building block for the preparation of thiol-containing compounds in pharmaceutical and specialty chemicals. It can also act as a thioester precursor or a source of thioester linkages in polymer, coating, and materials applications. In research and development, it is employed to introduce or mask thiol functionality prior to thiol-ene strategies and related coupling reactions, with subsequent conversion to free thiol or integration into thioester-based routes, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 591.95
    methanol 703.95
    isopropanol 507.76
    water 27.76
    ethyl acetate 718.12
    n-propanol 567.89
    acetone 748.89
    n-butanol 543.75
    acetonitrile 565.98
    DMF 777.6
    toluene 517.02
    isobutanol 464.5
    1,4-dioxane 913.23
    methyl acetate 708.46
    THF 1603.74
    2-butanone 706.85
    n-pentanol 326.25
    sec-butanol 563.07
    n-hexane 291.73
    ethylene glycol 220.73
    NMP 1256.06
    cyclohexane 431.49
    DMSO 389.74
    n-butyl acetate 633.24
    n-octanol 489.15
    chloroform 1695.4
    n-propyl acetate 398.86
    acetic acid 1101.62
    dichloromethane 1018.88
    cyclohexanone 1146.19
    propylene glycol 346.45
    isopropyl acetate 492.17
    DMAc 722.0
    2-ethoxyethanol 379.94
    isopentanol 400.68
    n-heptane 299.63
    ethyl formate 488.03
    1,2-dichloroethane 609.35
    n-hexanol 857.07
    2-methoxyethanol 711.54
    isobutyl acetate 292.15
    tetrachloromethane 483.16
    n-pentyl acetate 435.84
    transcutol 1083.03
    n-heptanol 372.84
    ethylbenzene 298.07
    MIBK 413.78
    2-propoxyethanol 898.68
    tert-butanol 668.41
    MTBE 570.11
    2-butoxyethanol 479.0
    propionic acid 759.11
    o-xylene 389.64
    formic acid 404.25
    diethyl ether 604.62
    m-xylene 456.92
    p-xylene 376.82
    chlorobenzene 601.9
    dimethyl carbonate 301.1
    n-octane 101.25
    formamide 290.24
    cyclopentanone 1180.64
    2-pentanone 654.07
    anisole 440.32
    cyclopentyl methyl ether 1001.9
    gamma-butyrolactone 1353.84
    1-methoxy-2-propanol 675.75
    pyridine 735.55
    3-pentanone 578.13
    furfural 1016.83
    n-dodecane 77.2
    diethylene glycol 562.06
    diisopropyl ether 306.23
    tert-amyl alcohol 620.93
    acetylacetone 667.03
    n-hexadecane 86.55
    acetophenone 404.09
    methyl propionate 592.44
    isopentyl acetate 522.82
    trichloroethylene 1262.05
    n-nonanol 404.74
    cyclohexanol 818.01
    benzyl alcohol 329.03
    2-ethylhexanol 526.12
    isooctanol 280.3
    dipropyl ether 528.75
    1,2-dichlorobenzene 553.07
    ethyl lactate 268.28
    propylene carbonate 887.32
    n-methylformamide 510.98
    2-pentanol 457.5
    n-pentane 260.09
    1-propoxy-2-propanol 720.88
    1-methoxy-2-propyl acetate 624.07
    2-(2-methoxypropoxy) propanol 443.84
    mesitylene 314.44
    ε-caprolactone 1042.31
    p-cymene 279.43
    epichlorohydrin 1009.09
    1,1,1-trichloroethane 1070.35
    2-aminoethanol 364.13
    morpholine-4-carbaldehyde 969.04
    sulfolane 1196.02
    2,2,4-trimethylpentane 137.78
    2-methyltetrahydrofuran 1233.65
    n-hexyl acetate 764.53
    isooctane 104.11
    2-(2-butoxyethoxy)ethanol 578.54
    sec-butyl acetate 315.85
    tert-butyl acetate 603.1
    decalin 181.15
    glycerin 427.85
    diglyme 831.73
    acrylic acid 679.78
    isopropyl myristate 302.76
    n-butyric acid 854.07
    acetyl acetate 551.96
    di(2-ethylhexyl) phthalate 245.4
    ethyl propionate 423.0
    nitromethane 1095.98
    1,2-diethoxyethane 431.54
    benzonitrile 503.82
    trioctyl phosphate 218.22
    1-bromopropane 578.68
    gamma-valerolactone 1275.08
    n-decanol 294.77
    triethyl phosphate 251.77
    4-methyl-2-pentanol 273.64
    propionitrile 505.45
    vinylene carbonate 728.57
    1,1,2-trichlorotrifluoroethane 870.81
    DMS 463.36
    cumene 221.32
    2-octanol 311.97
    2-hexanone 418.45
    octyl acetate 402.02
    limonene 470.16
    1,2-dimethoxyethane 584.5
    ethyl orthosilicate 252.3
    tributyl phosphate 262.16
    diacetone alcohol 587.3
    N,N-dimethylaniline 319.95
    acrylonitrile 529.41
    aniline 502.57
    1,3-propanediol 428.27
    bromobenzene 583.81
    dibromomethane 851.66
    1,1,2,2-tetrachloroethane 1039.45
    2-methyl-cyclohexyl acetate 434.85
    tetrabutyl urea 307.85
    diisobutyl methanol 278.98
    2-phenylethanol 476.39
    styrene 313.79
    dioctyl adipate 356.65
    dimethyl sulfate 409.24
    ethyl butyrate 457.36
    methyl lactate 364.78
    butyl lactate 386.02
    diethyl carbonate 316.63
    propanediol butyl ether 503.86
    triethyl orthoformate 358.1
    p-tert-butyltoluene 299.46
    methyl 4-tert-butylbenzoate 501.71
    morpholine 983.42
    tert-butylamine 512.38
    n-dodecanol 225.63
    dimethoxymethane 586.16
    ethylene carbonate 589.73
    cyrene 416.88
    2-ethoxyethyl acetate 462.79
    2-ethylhexyl acetate 451.84
    1,2,4-trichlorobenzene 663.14
    4-methylpyridine 818.57
    dibutyl ether 423.46
    2,6-dimethyl-4-heptanol 278.98
    DEF 658.15
    dimethyl isosorbide 694.73
    tetrachloroethylene 758.79
    eugenol 433.01
    triacetin 537.9
    span 80 507.43
    1,4-butanediol 189.44
    1,1-dichloroethane 855.9
    2-methyl-1-pentanol 292.68
    methyl formate 462.83
    2-methyl-1-butanol 462.94
    n-decane 136.89
    butyronitrile 536.94
    3,7-dimethyl-1-octanol 410.69
    1-chlorooctane 360.91
    1-chlorotetradecane 156.03
    n-nonane 147.69
    undecane 98.59
    tert-butylcyclohexane 179.8
    cyclooctane 201.54
    cyclopentanol 779.24
    tetrahydropyran 1068.5
    tert-amyl methyl ether 543.7
    2,5,8-trioxanonane 569.32
    1-hexene 467.07
    2-isopropoxyethanol 314.15
    2,2,2-trifluoroethanol 485.5
    methyl butyrate 494.02

    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