Butanethioic acid, 2-methyl-, S-(1-methylpropyl) ester

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    34322-08-2

    Molecular formula
    C9H18OS

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

  • Odor profile

    Fruity 82.22%
    Sulfurous 79.73%
    Tropical 78.38%
    Green 62.2%
    Cheesy 52.6%
    Vegetable 52.51%
    Herbal 43.64%
    Black currant 41.68%
    Grapefruit 36.5%
    Onion 36.09%

    Scent© AI

  • Properties

    XLogP3-AA
    3.4

    Molecular weight
    174.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    211°C

    Flash point est.
    77.83 ˚C

  • Synonyms

    • 34322-08-2
    • Butanethioic acid, 2-methyl-, S-(1-methylpropyl) ester
    • 2-Methylthiobutyric acid, S-sec-butyl ester
    • S-butan-2-yl 2-methylbutanethioate
    • EINECS 251-937-9
    • S-1-Methylpropyl 2-methylbutanethioate
    • DTXSID00865712
    • S-sec-Butyl 2-methylthiobutyrate
    • SCHEMBL1130267
    • DTXCID40814087
    • KCXURGIGYRBXJE-UHFFFAOYSA-N
    • S-sec-butyl 2-methyl thiobutyrate
    • AKOS006328351
    • NS00060739

  • Applications

    In flavors, Butanethioic acid, 2-methyl-, S-(1-methylpropyl) ester (a potent sulfur thioester) is used at trace levels to impart tropical-fruity, grapefruit, and blackcurrant facets with roasted/meaty sulfur nuances at higher dosage, enhancing realism and complexity in beverages, confectionery, dairy, savory seasonings, snacks, plant-based meat analogs, and pet food; it also serves as a reference standard and sensory marker for analytical method development/validation (HS-SPME/GC-MS, GC-O) and panel training; functions as a thioester building block/test substrate in organic-chemistry research for acyl transfer, synthesis optimization, and mechanism studies; and is occasionally added at ultra-low levels for sulphury–citrus effects in niche perfumery; its use is subject to local safety regulations and odor-management practices due to its very strong odor.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2336.35
    methanol 1603.47
    isopropanol 3046.5
    water 1.41
    ethyl acetate 2178.12
    n-propanol 2388.66
    acetone 3611.79
    n-butanol 2166.85
    acetonitrile 3124.83
    DMF 3958.09
    toluene 2112.74
    isobutanol 2142.75
    1,4-dioxane 3991.6
    methyl acetate 2511.01
    THF 4421.97
    2-butanone 3534.31
    n-pentanol 1659.34
    sec-butanol 2932.85
    n-hexane 490.21
    ethylene glycol 222.89
    NMP 3819.81
    cyclohexane 1137.69
    DMSO 2348.81
    n-butyl acetate 3112.57
    n-octanol 1604.71
    chloroform 9591.09
    n-propyl acetate 1852.35
    acetic acid 1817.53
    dichloromethane 6189.97
    cyclohexanone 6190.36
    propylene glycol 559.74
    isopropyl acetate 1402.98
    DMAc 2551.87
    2-ethoxyethanol 1294.01
    isopentanol 1951.62
    n-heptane 416.79
    ethyl formate 1988.09
    1,2-dichloroethane 3604.37
    n-hexanol 2251.65
    2-methoxyethanol 1911.57
    isobutyl acetate 1265.35
    tetrachloromethane 1734.75
    n-pentyl acetate 2083.55
    transcutol 3621.01
    n-heptanol 1379.61
    ethylbenzene 1332.25
    MIBK 1355.27
    2-propoxyethanol 2099.46
    tert-butanol 3010.99
    MTBE 2734.56
    2-butoxyethanol 1572.66
    propionic acid 1908.66
    o-xylene 1327.91
    formic acid 318.64
    diethyl ether 2119.8
    m-xylene 1279.55
    p-xylene 1850.63
    chlorobenzene 3446.64
    dimethyl carbonate 537.57
    n-octane 242.82
    formamide 579.04
    cyclopentanone 5147.81
    2-pentanone 2417.6
    anisole 1921.97
    cyclopentyl methyl ether 2314.04
    gamma-butyrolactone 4771.78
    1-methoxy-2-propanol 1704.71
    pyridine 5723.06
    3-pentanone 1794.13
    furfural 4419.12
    n-dodecane 177.97
    diethylene glycol 991.4
    diisopropyl ether 750.06
    tert-amyl alcohol 2697.9
    acetylacetone 1983.48
    n-hexadecane 212.1
    acetophenone 1935.4
    methyl propionate 1490.72
    isopentyl acetate 2753.35
    trichloroethylene 8334.42
    n-nonanol 1292.42
    cyclohexanol 3101.06
    benzyl alcohol 1598.2
    2-ethylhexanol 1602.4
    isooctanol 1142.0
    dipropyl ether 1271.66
    1,2-dichlorobenzene 2726.09
    ethyl lactate 682.02
    propylene carbonate 2883.68
    n-methylformamide 1821.28
    2-pentanol 1811.15
    n-pentane 410.91
    1-propoxy-2-propanol 1941.51
    1-methoxy-2-propyl acetate 1668.9
    2-(2-methoxypropoxy) propanol 1187.48
    mesitylene 894.7
    ε-caprolactone 4470.34
    p-cymene 927.91
    epichlorohydrin 4559.26
    1,1,1-trichloroethane 5334.58
    2-aminoethanol 649.6
    morpholine-4-carbaldehyde 3331.24
    sulfolane 4468.24
    2,2,4-trimethylpentane 256.74
    2-methyltetrahydrofuran 4402.97
    n-hexyl acetate 2733.53
    isooctane 216.33
    2-(2-butoxyethoxy)ethanol 1564.4
    sec-butyl acetate 1276.34
    tert-butyl acetate 1615.86
    decalin 441.09
    glycerin 557.5
    diglyme 2854.26
    acrylic acid 1441.74
    isopropyl myristate 957.91
    n-butyric acid 2658.28
    acetyl acetate 1257.73
    di(2-ethylhexyl) phthalate 732.86
    ethyl propionate 1255.08
    nitromethane 3349.33
    1,2-diethoxyethane 2023.47
    benzonitrile 3479.2
    trioctyl phosphate 599.39
    1-bromopropane 2793.44
    gamma-valerolactone 5669.41
    n-decanol 879.73
    triethyl phosphate 705.11
    4-methyl-2-pentanol 942.96
    propionitrile 2792.48
    vinylene carbonate 2886.3
    1,1,2-trichlorotrifluoroethane 2601.59
    DMS 1193.45
    cumene 822.6
    2-octanol 1375.25
    2-hexanone 2334.09
    octyl acetate 1195.46
    limonene 1417.82
    1,2-dimethoxyethane 2772.06
    ethyl orthosilicate 688.59
    tributyl phosphate 734.77
    diacetone alcohol 1526.45
    N,N-dimethylaniline 1159.07
    acrylonitrile 3049.57
    aniline 2064.33
    1,3-propanediol 1213.83
    bromobenzene 3817.32
    dibromomethane 4606.69
    1,1,2,2-tetrachloroethane 6444.11
    2-methyl-cyclohexyl acetate 1404.34
    tetrabutyl urea 936.94
    diisobutyl methanol 923.26
    2-phenylethanol 1791.03
    styrene 1791.17
    dioctyl adipate 1129.11
    dimethyl sulfate 870.13
    ethyl butyrate 1730.15
    methyl lactate 653.89
    butyl lactate 1320.21
    diethyl carbonate 1100.59
    propanediol butyl ether 1623.49
    triethyl orthoformate 1147.58
    p-tert-butyltoluene 865.74
    methyl 4-tert-butylbenzoate 1468.96
    morpholine 4598.49
    tert-butylamine 2047.27
    n-dodecanol 638.22
    dimethoxymethane 1390.23
    ethylene carbonate 2295.09
    cyrene 1096.95
    2-ethoxyethyl acetate 1747.19
    2-ethylhexyl acetate 2140.36
    1,2,4-trichlorobenzene 3159.51
    4-methylpyridine 5600.45
    dibutyl ether 1661.17
    2,6-dimethyl-4-heptanol 923.26
    DEF 2494.29
    dimethyl isosorbide 2043.03
    tetrachloroethylene 3879.61
    eugenol 1310.82
    triacetin 1586.91
    span 80 1379.41
    1,4-butanediol 585.8
    1,1-dichloroethane 5054.03
    2-methyl-1-pentanol 1592.07
    methyl formate 1415.95
    2-methyl-1-butanol 2025.73
    n-decane 343.68
    butyronitrile 3488.17
    3,7-dimethyl-1-octanol 1374.16
    1-chlorooctane 1257.7
    1-chlorotetradecane 429.64
    n-nonane 366.41
    undecane 237.94
    tert-butylcyclohexane 399.14
    cyclooctane 322.93
    cyclopentanol 2934.92
    tetrahydropyran 5133.29
    tert-amyl methyl ether 1851.15
    2,5,8-trioxanonane 1676.65
    1-hexene 1586.92
    2-isopropoxyethanol 1110.08
    2,2,2-trifluoroethanol 565.92
    methyl butyrate 2071.24

    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

Botanical

Name CAS Botanical Proportion
Galbanum 4 9000-24-2 Ferula galbaniflua Boiss. et Buhse, fam. Apiaceae (Umbelliferae) 0.01%