S-Methyl 2-methylbutanethioate

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  • Identifiers

    CAS number
    42075-45-6

    Molecular formula
    C6H12OS

    SMILES
    CCC(C)C(=O)SC

    Safety labels

    Flammable
    Flammable

  • Odor profile

    Fragrance
    Fruity 90.78%
    Sulfurous 74.66%
    Tropical 73.14%
    Cheesy 71.24%
    Vegetable 52.08%
    Sweet 47.08%
    Green 42.71%
    Dairy 40.37%
    Ripe 38.97%
    Cabbage 38.69%

     

    Flavor
    Sulfurous 37.49%
    Onion 35.54%
    Cheese 34.08%
    Sulfury 31.74%
    Cabbage 27.01%
    Cooked 26.54%
    Garlic 25.21%
    Tropical 24.2%
    Tomato 22.8%
    Acrid 22.45%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    7.92 (neutral)

    Molecular weight
    132.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    179°C

    Flash point

    • 45.58 ˚C est.

    Solubility expt.

    • insoluble in water; soluble in fats and alcohols

  • Synonyms

    • S-Methyl 2-methylbutanethioate
    • 42075-45-6
    • S-METHYL 2-METHYLTHIOBUTYRATE
    • Methylthio 2-methylbutyrate
    • Methyl 2-methyl(thiobutyrate)
    • S-tropical 2-thiobutyrate
    • UNII-251520LC0C
    • Butanethioic acid, 2-methyl-, S-methyl ester
    • EINECS 255-648-9
    • 251520LC0C
    • FEMA No. 3708
    • DTXSID90866076
    • METHYLTHIO 2-METHYLBUTYRATE [FHFI]
    • (+/-)-S-METHYL 2-METHYLBUTANETHIOATE
    • BUTANETHIOICACID,2-METHYL,S-METHYLESTER
    • S-METHYL 2-METHYLBUTANETHIOATE, (+/-)-
    • SCHEMBL3504471
    • DTXCID90814411
    • AKOS006273084
    • DB-003774
    • NS00056637
    • Q27253889
    • 255-648-9

  • Applications

    Primarily used as an intermediate in fragrance chemistry, S-Methyl 2-methylbutanethioate can serve as an odorant or fragrance note in perfumery and may be present as a scent component in cosmetics, personal care products, and household cleaning formulations. It is commonly evaluated as a building block for the synthesis of other aroma thioesters, enabling diversification of notes in fragrance portfolios. In industrial manufacturing it can function as a precursor in the preparation of specialty esters and related compounds. It may also be used as a starting material to synthesize thioester derivatives for materials science applications, including polymers. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1590.58
    methanol 2272.07
    isopropanol 1123.39
    water 13.65
    ethyl acetate 1063.17
    n-propanol 1211.17
    acetone 1804.5
    n-butanol 1052.58
    acetonitrile 1858.27
    DMF 1679.7
    toluene 680.88
    isobutanol 908.11
    1,4-dioxane 2078.43
    methyl acetate 1265.11
    THF 2305.48
    2-butanone 1416.41
    n-pentanol 860.31
    sec-butanol 1019.02
    n-hexane 236.22
    ethylene glycol 397.91
    NMP 2194.93
    cyclohexane 294.97
    DMSO 1758.37
    n-butyl acetate 1258.43
    n-octanol 714.11
    chloroform 3822.85
    n-propyl acetate 1007.78
    acetic acid 1632.35
    dichloromethane 3174.28
    cyclohexanone 2238.69
    propylene glycol 393.4
    isopropyl acetate 706.52
    DMAc 1082.38
    2-ethoxyethanol 1118.6
    isopentanol 861.66
    n-heptane 152.11
    ethyl formate 997.36
    1,2-dichloroethane 1945.72
    n-hexanol 965.41
    2-methoxyethanol 1430.48
    isobutyl acetate 623.4
    tetrachloromethane 1055.76
    n-pentyl acetate 1071.25
    transcutol 3039.93
    n-heptanol 660.4
    ethylbenzene 488.07
    MIBK 742.44
    2-propoxyethanol 1372.72
    tert-butanol 1237.29
    MTBE 1086.73
    2-butoxyethanol 1057.77
    propionic acid 1258.55
    o-xylene 507.12
    formic acid 667.8
    diethyl ether 998.72
    m-xylene 497.3
    p-xylene 661.43
    chlorobenzene 1381.03
    dimethyl carbonate 328.46
    n-octane 97.47
    formamide 838.23
    cyclopentanone 2482.08
    2-pentanone 1074.86
    anisole 930.97
    cyclopentyl methyl ether 1195.41
    gamma-butyrolactone 2628.93
    1-methoxy-2-propanol 986.17
    pyridine 1882.77
    3-pentanone 808.65
    furfural 2413.17
    n-dodecane 74.76
    diethylene glycol 920.94
    diisopropyl ether 396.83
    tert-amyl alcohol 1072.84
    acetylacetone 1151.3
    n-hexadecane 85.38
    acetophenone 938.85
    methyl propionate 791.25
    isopentyl acetate 1071.58
    trichloroethylene 3774.05
    n-nonanol 575.27
    cyclohexanol 1034.23
    benzyl alcohol 784.36
    2-ethylhexanol 642.5
    isooctanol 543.8
    dipropyl ether 595.45
    1,2-dichlorobenzene 1332.6
    ethyl lactate 424.21
    propylene carbonate 1375.97
    n-methylformamide 1264.65
    2-pentanol 724.66
    n-pentane 179.4
    1-propoxy-2-propanol 1036.62
    1-methoxy-2-propyl acetate 871.38
    2-(2-methoxypropoxy) propanol 684.39
    mesitylene 367.27
    ε-caprolactone 1929.39
    p-cymene 366.89
    epichlorohydrin 2417.3
    1,1,1-trichloroethane 2189.4
    2-aminoethanol 714.32
    morpholine-4-carbaldehyde 2084.76
    sulfolane 2945.6
    2,2,4-trimethylpentane 126.67
    2-methyltetrahydrofuran 1975.96
    n-hexyl acetate 1331.07
    isooctane 103.49
    2-(2-butoxyethoxy)ethanol 1012.55
    sec-butyl acetate 636.0
    tert-butyl acetate 843.37
    decalin 177.45
    glycerin 542.76
    diglyme 1873.92
    acrylic acid 1167.73
    isopropyl myristate 429.25
    n-butyric acid 1456.62
    acetyl acetate 687.14
    di(2-ethylhexyl) phthalate 360.2
    ethyl propionate 718.52
    nitromethane 2576.07
    1,2-diethoxyethane 1234.17
    benzonitrile 1553.07
    trioctyl phosphate 304.31
    1-bromopropane 1156.73
    gamma-valerolactone 2749.13
    n-decanol 387.34
    triethyl phosphate 348.18
    4-methyl-2-pentanol 442.7
    propionitrile 1266.13
    vinylene carbonate 1385.42
    1,1,2-trichlorotrifluoroethane 1515.04
    DMS 785.16
    cumene 387.77
    2-octanol 552.39
    2-hexanone 1011.98
    octyl acetate 552.61
    limonene 535.07
    1,2-dimethoxyethane 1622.28
    ethyl orthosilicate 354.91
    tributyl phosphate 392.53
    diacetone alcohol 840.28
    N,N-dimethylaniline 605.93
    acrylonitrile 1619.53
    aniline 918.13
    1,3-propanediol 930.09
    bromobenzene 1428.71
    dibromomethane 2181.55
    1,1,2,2-tetrachloroethane 2856.65
    2-methyl-cyclohexyl acetate 647.59
    tetrabutyl urea 469.8
    diisobutyl methanol 374.23
    2-phenylethanol 819.22
    styrene 651.19
    dioctyl adipate 521.92
    dimethyl sulfate 579.23
    ethyl butyrate 799.41
    methyl lactate 450.29
    butyl lactate 713.76
    diethyl carbonate 515.89
    propanediol butyl ether 942.32
    triethyl orthoformate 542.27
    p-tert-butyltoluene 349.52
    methyl 4-tert-butylbenzoate 728.52
    morpholine 2092.83
    tert-butylamine 877.15
    n-dodecanol 282.71
    dimethoxymethane 861.42
    ethylene carbonate 1132.69
    cyrene 640.22
    2-ethoxyethyl acetate 1145.97
    2-ethylhexyl acetate 855.45
    1,2,4-trichlorobenzene 1510.13
    4-methylpyridine 1955.27
    dibutyl ether 703.03
    2,6-dimethyl-4-heptanol 374.23
    DEF 1129.41
    dimethyl isosorbide 1123.87
    tetrachloroethylene 2279.92
    eugenol 780.82
    triacetin 863.31
    span 80 690.08
    1,4-butanediol 533.09
    1,1-dichloroethane 2024.1
    2-methyl-1-pentanol 746.02
    methyl formate 1012.73
    2-methyl-1-butanol 850.28
    n-decane 130.6
    butyronitrile 1366.43
    3,7-dimethyl-1-octanol 562.84
    1-chlorooctane 538.83
    1-chlorotetradecane 187.67
    n-nonane 134.16
    undecane 94.79
    tert-butylcyclohexane 192.38
    cyclooctane 111.26
    cyclopentanol 1208.98
    tetrahydropyran 1730.81
    tert-amyl methyl ether 775.12
    2,5,8-trioxanonane 1074.6
    1-hexene 660.38
    2-isopropoxyethanol 863.0
    2,2,2-trifluoroethanol 586.12
    methyl butyrate 1053.0

    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