Methyl 2-sulfanylbutanoate

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  • Identifiers

    CAS number
    132958-57-7

    Molecular formula
    C5H10O2S

    SMILES
    CCC(C(=O)OC)S

  • Odor profile

    Fragrance
    Fruity 95.44%
    Green 79.26%
    Tropical 78.48%
    Sulfurous 67.69%
    Sweet 60.96%
    Pineapple 42.65%
    Vegetable 41.74%
    Onion 41.0%
    Meaty 36.99%
    Cheesy 36.89%

     

    Flavor
    Fruity 57.6%
    Sulfury 30.21%
    Cooked 29.18%
    Onion 27.7%
    Sulfurous 26.79%
    Roasted 26.54%
    Cabbage 24.58%
    Cheese 23.95%
    Creamy 23.68%
    Odorless 23.04%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    7.28 (neutral)

    Molecular weight
    134.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    168°C

    Flash point

    • 43.21 ˚C est.

  • Synonyms

    • Methyl 2-sulfanylbutanoate
    • 132958-57-7
    • Methyl2-sulfanylbutanoate
    • ethyl methyl thio acetate
    • SCHEMBL2134739
    • EN300-1289207

  • Applications

    Methyl 2-sulfanylbutanoate (CAS 132958-57-7) is used as an aroma/fragrance ingredient in perfumery and as a flavor intermediate in food applications during development; it serves as a reactive intermediate in organic synthesis, enabling the preparation of sulfur-containing compounds for use in polymers/plastics; it also can function as a fragrance component in cosmetics/personal care formulations; and it may act as a starting material for various industrial manufacturing processes and for formulations in coatings/inks.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 896.02
    methanol 1564.53
    isopropanol 574.71
    water 38.27
    ethyl acetate 334.71
    n-propanol 589.09
    acetone 819.8
    n-butanol 427.46
    acetonitrile 815.69
    DMF 1087.97
    toluene 114.6
    isobutanol 389.63
    1,4-dioxane 806.28
    methyl acetate 507.11
    THF 774.73
    2-butanone 525.6
    n-pentanol 380.16
    sec-butanol 454.81
    n-hexane 33.07
    ethylene glycol 404.95
    NMP 901.95
    cyclohexane 34.15
    DMSO 1231.16
    n-butyl acetate 224.5
    n-octanol 170.95
    chloroform 951.67
    n-propyl acetate 280.32
    acetic acid 1253.19
    dichloromethane 882.2
    cyclohexanone 594.87
    propylene glycol 315.66
    isopropyl acetate 215.66
    DMAc 652.91
    2-ethoxyethanol 675.95
    isopentanol 321.28
    n-heptane 17.39
    ethyl formate 338.81
    1,2-dichloroethane 525.43
    n-hexanol 235.54
    2-methoxyethanol 969.96
    isobutyl acetate 170.27
    tetrachloromethane 179.94
    n-pentyl acetate 207.32
    transcutol 923.96
    n-heptanol 145.38
    ethylbenzene 94.79
    MIBK 229.53
    2-propoxyethanol 468.99
    tert-butanol 588.67
    MTBE 335.99
    2-butoxyethanol 305.79
    propionic acid 553.97
    o-xylene 116.32
    formic acid 799.0
    diethyl ether 323.09
    m-xylene 104.23
    p-xylene 143.42
    chlorobenzene 263.03
    dimethyl carbonate 138.87
    n-octane 12.94
    formamide 752.9
    cyclopentanone 779.3
    2-pentanone 365.71
    anisole 252.49
    cyclopentyl methyl ether 318.46
    gamma-butyrolactone 926.19
    1-methoxy-2-propanol 562.73
    pyridine 482.32
    3-pentanone 278.59
    furfural 799.78
    n-dodecane 13.22
    diethylene glycol 505.81
    diisopropyl ether 96.18
    tert-amyl alcohol 449.76
    acetylacetone 449.82
    n-hexadecane 14.79
    acetophenone 274.3
    methyl propionate 292.71
    isopentyl acetate 201.75
    trichloroethylene 1104.28
    n-nonanol 137.56
    cyclohexanol 332.96
    benzyl alcohol 275.79
    2-ethylhexanol 129.6
    isooctanol 123.0
    dipropyl ether 115.92
    1,2-dichlorobenzene 266.57
    ethyl lactate 166.82
    propylene carbonate 396.8
    n-methylformamide 730.38
    2-pentanol 278.03
    n-pentane 33.25
    1-propoxy-2-propanol 272.12
    1-methoxy-2-propyl acetate 220.78
    2-(2-methoxypropoxy) propanol 241.77
    mesitylene 78.36
    ε-caprolactone 509.99
    p-cymene 69.92
    epichlorohydrin 802.59
    1,1,1-trichloroethane 494.01
    2-aminoethanol 511.35
    morpholine-4-carbaldehyde 803.15
    sulfolane 1048.56
    2,2,4-trimethylpentane 26.18
    2-methyltetrahydrofuran 572.66
    n-hexyl acetate 292.34
    isooctane 19.57
    2-(2-butoxyethoxy)ethanol 336.83
    sec-butyl acetate 173.74
    tert-butyl acetate 255.66
    decalin 27.53
    glycerin 437.59
    diglyme 600.36
    acrylic acid 574.43
    isopropyl myristate 95.19
    n-butyric acid 474.83
    acetyl acetate 239.61
    di(2-ethylhexyl) phthalate 111.6
    ethyl propionate 206.79
    nitromethane 1568.33
    1,2-diethoxyethane 277.49
    benzonitrile 366.54
    trioctyl phosphate 85.89
    1-bromopropane 259.75
    gamma-valerolactone 911.08
    n-decanol 98.96
    triethyl phosphate 93.73
    4-methyl-2-pentanol 153.97
    propionitrile 455.73
    vinylene carbonate 407.8
    1,1,2-trichlorotrifluoroethane 660.5
    DMS 231.13
    cumene 81.81
    2-octanol 126.88
    2-hexanone 295.83
    octyl acetate 130.34
    limonene 97.03
    1,2-dimethoxyethane 723.09
    ethyl orthosilicate 88.06
    tributyl phosphate 100.68
    diacetone alcohol 331.42
    N,N-dimethylaniline 189.3
    acrylonitrile 635.62
    aniline 238.12
    1,3-propanediol 605.41
    bromobenzene 233.14
    dibromomethane 544.73
    1,1,2,2-tetrachloroethane 782.88
    2-methyl-cyclohexyl acetate 150.82
    tetrabutyl urea 128.41
    diisobutyl methanol 85.12
    2-phenylethanol 205.68
    styrene 122.25
    dioctyl adipate 141.68
    dimethyl sulfate 273.54
    ethyl butyrate 154.29
    methyl lactate 212.0
    butyl lactate 167.94
    diethyl carbonate 110.56
    propanediol butyl ether 319.91
    triethyl orthoformate 111.76
    p-tert-butyltoluene 67.6
    methyl 4-tert-butylbenzoate 222.1
    morpholine 801.02
    tert-butylamine 325.21
    n-dodecanol 73.58
    dimethoxymethane 438.17
    ethylene carbonate 309.85
    cyrene 281.99
    2-ethoxyethyl acetate 268.32
    2-ethylhexyl acetate 155.15
    1,2,4-trichlorobenzene 350.12
    4-methylpyridine 448.19
    dibutyl ether 123.7
    2,6-dimethyl-4-heptanol 85.12
    DEF 403.38
    dimethyl isosorbide 348.31
    tetrachloroethylene 594.1
    eugenol 254.8
    triacetin 249.89
    span 80 216.72
    1,4-butanediol 360.48
    1,1-dichloroethane 529.12
    2-methyl-1-pentanol 289.05
    methyl formate 577.78
    2-methyl-1-butanol 323.88
    n-decane 20.98
    butyronitrile 407.69
    3,7-dimethyl-1-octanol 133.75
    1-chlorooctane 92.5
    1-chlorotetradecane 37.94
    n-nonane 19.72
    undecane 16.09
    tert-butylcyclohexane 31.51
    cyclooctane 13.16
    cyclopentanol 437.3
    tetrahydropyran 513.91
    tert-amyl methyl ether 250.03
    2,5,8-trioxanonane 389.01
    1-hexene 123.12
    2-isopropoxyethanol 409.13
    2,2,2-trifluoroethanol 412.2
    methyl butyrate 300.97

    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