Methyl 2-(methylthio)-butyrate

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  • Identifiers

    CAS number
    51534-66-8

    Molecular formula
    C6H12O2S

    SMILES
    CCC(C(=O)OC)SC

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 94.17%
    Tropical 79.96%
    Green 77.92%
    Sulfurous 74.44%
    Sweet 61.97%
    Vegetable 53.59%
    Pineapple 48.86%
    Cheesy 48.59%
    Onion 44.14%
    Alliaceous 34.1%

     

    Flavor
    Fruity 70.62%
    Sulfury 40.26%
    Tropical 37.2%
    Cabbage 33.55%
    Onion 33.35%
    Sulfurous 31.57%
    Cooked 31.56%
    Meaty 31.55%
    Roasted 30.98%
    Berry 29.34%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    7.0 (neutral)

    Molecular weight
    148.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point

    • 149.00 to 151.00 °C. @ 760.00 mm Hg

    Flash point

    • 54.88 ˚C est.

  • Synonyms

    • Methyl 2-(methylthio)butyrate
    • 51534-66-8
    • methyl 2-methylsulfanylbutanoate
    • Methyl 2-(methylthio)-butyrate
    • METHYL2-(METHYLTHIO)BUTYRATE
    • Methyl 2-(methylsulfanyl)butanoate
    • 9SE19X9J2G
    • 2-(Methylthio)-butanoic acid methyl ester
    • Butanoic acid, 2-(methylthio)-, methyl ester
    • Methyl alpha-(methylsulfanyl)butyrate
    • (+/-)-Butanoic acid, 2-(methylthio)-, methyl ester
    • Butanoic acid, 2-(methylthio)-, methyl ester, (+/-)-
    • METHYL .ALPHA.-(METHYLSULFANYL)BUTYRATE
    • UNII-9SE19X9J2G
    • 2-(Methylthio)butyric acid methyl ester
    • methyl 2-methylsulanylbutanoate
    • methyl 2-(methylthio)butanoate
    • SCHEMBL4825618
    • FEMA 3708
    • methyl 2-(methyl thio) butyrate
    • DTXSID60866205
    • CHEBI:165635
    • LMFA07010938
    • MFCD00013393
    • Methyl 2-(methylsulfanyl)butanoate #
    • AKOS015950891
    • DB-051979
    • CS-0453193
    • Q27273057

  • Applications

    Methyl 2-(methylthio)-butyrate is commonly used as an aroma ingredient and odorant in perfumery and fragrance formulations, and may serve as a flavor precursor in food and beverage applications where permitted by regulations. It is also employed in cosmetics and personal care products as a fragrance component, and can act as an odorant in household products such as cleaners and air fresheners. In industrial settings, it may serve as an intermediate in organic synthesis for the preparation of sulfur-containing esters and related compounds. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1660.0
    methanol 2347.99
    isopropanol 1211.34
    water 10.63
    ethyl acetate 1366.24
    n-propanol 1267.58
    acetone 2342.31
    n-butanol 955.35
    acetonitrile 2453.16
    DMF 2412.55
    toluene 629.27
    isobutanol 903.32
    1,4-dioxane 2800.29
    methyl acetate 1485.51
    THF 2924.24
    2-butanone 1607.33
    n-pentanol 693.43
    sec-butanol 1064.19
    n-hexane 124.29
    ethylene glycol 524.24
    NMP 2496.87
    cyclohexane 271.24
    DMSO 2735.7
    n-butyl acetate 865.53
    n-octanol 457.04
    chloroform 3881.47
    n-propyl acetate 877.23
    acetic acid 2704.55
    dichloromethane 3489.9
    cyclohexanone 2672.66
    propylene glycol 548.82
    isopropyl acetate 741.25
    DMAc 1241.84
    2-ethoxyethanol 1167.78
    isopentanol 695.38
    n-heptane 79.28
    ethyl formate 1089.72
    1,2-dichloroethane 2196.88
    n-hexanol 616.91
    2-methoxyethanol 1842.56
    isobutyl acetate 485.24
    tetrachloromethane 724.64
    n-pentyl acetate 683.44
    transcutol 2109.51
    n-heptanol 373.68
    ethylbenzene 354.72
    MIBK 673.36
    2-propoxyethanol 1063.29
    tert-butanol 1304.25
    MTBE 938.8
    2-butoxyethanol 675.78
    propionic acid 1523.54
    o-xylene 412.12
    formic acid 1035.4
    diethyl ether 1124.07
    m-xylene 434.01
    p-xylene 469.94
    chlorobenzene 1312.38
    dimethyl carbonate 381.09
    n-octane 47.61
    formamide 1265.66
    cyclopentanone 2992.22
    2-pentanone 1198.83
    anisole 741.09
    cyclopentyl methyl ether 1342.62
    gamma-butyrolactone 3490.03
    1-methoxy-2-propanol 1244.95
    pyridine 2158.59
    3-pentanone 848.89
    furfural 2624.9
    n-dodecane 41.37
    diethylene glycol 945.92
    diisopropyl ether 312.89
    tert-amyl alcohol 989.03
    acetylacetone 1362.41
    n-hexadecane 48.59
    acetophenone 751.9
    methyl propionate 1004.0
    isopentyl acetate 688.7
    trichloroethylene 4540.74
    n-nonanol 369.32
    cyclohexanol 1271.08
    benzyl alcohol 713.37
    2-ethylhexanol 377.32
    isooctanol 320.67
    dipropyl ether 402.36
    1,2-dichlorobenzene 1134.61
    ethyl lactate 402.08
    propylene carbonate 1538.18
    n-methylformamide 1858.55
    2-pentanol 665.18
    n-pentane 120.98
    1-propoxy-2-propanol 682.9
    1-methoxy-2-propyl acetate 695.11
    2-(2-methoxypropoxy) propanol 480.18
    mesitylene 296.78
    ε-caprolactone 2059.44
    p-cymene 224.78
    epichlorohydrin 2964.06
    1,1,1-trichloroethane 2264.51
    2-aminoethanol 837.8
    morpholine-4-carbaldehyde 2213.16
    sulfolane 4128.21
    2,2,4-trimethylpentane 75.09
    2-methyltetrahydrofuran 2258.44
    n-hexyl acetate 959.51
    isooctane 57.75
    2-(2-butoxyethoxy)ethanol 735.79
    sec-butyl acetate 508.37
    tert-butyl acetate 830.76
    decalin 113.51
    glycerin 705.04
    diglyme 1404.26
    acrylic acid 1501.51
    isopropyl myristate 282.76
    n-butyric acid 1633.62
    acetyl acetate 792.28
    di(2-ethylhexyl) phthalate 265.77
    ethyl propionate 636.52
    nitromethane 4224.21
    1,2-diethoxyethane 777.38
    benzonitrile 1315.86
    trioctyl phosphate 217.48
    1-bromopropane 1103.66
    gamma-valerolactone 3332.45
    n-decanol 257.24
    triethyl phosphate 260.75
    4-methyl-2-pentanol 344.61
    propionitrile 1460.89
    vinylene carbonate 1511.61
    1,1,2-trichlorotrifluoroethane 1862.94
    DMS 632.27
    cumene 239.81
    2-octanol 344.95
    2-hexanone 773.02
    octyl acetate 388.11
    limonene 355.37
    1,2-dimethoxyethane 1593.08
    ethyl orthosilicate 241.01
    tributyl phosphate 267.97
    diacetone alcohol 879.57
    N,N-dimethylaniline 457.42
    acrylonitrile 1983.92
    aniline 924.63
    1,3-propanediol 1118.53
    bromobenzene 1282.09
    dibromomethane 2193.38
    1,1,2,2-tetrachloroethane 3063.44
    2-methyl-cyclohexyl acetate 465.18
    tetrabutyl urea 351.91
    diisobutyl methanol 230.46
    2-phenylethanol 582.84
    styrene 501.87
    dioctyl adipate 399.2
    dimethyl sulfate 728.1
    ethyl butyrate 546.48
    methyl lactate 518.0
    butyl lactate 500.36
    diethyl carbonate 350.35
    propanediol butyl ether 702.64
    triethyl orthoformate 352.61
    p-tert-butyltoluene 223.03
    methyl 4-tert-butylbenzoate 571.07
    morpholine 2864.56
    tert-butylamine 727.25
    n-dodecanol 186.52
    dimethoxymethane 1080.11
    ethylene carbonate 1214.65
    cyrene 601.94
    2-ethoxyethyl acetate 795.39
    2-ethylhexyl acetate 535.26
    1,2,4-trichlorobenzene 1307.16
    4-methylpyridine 1874.74
    dibutyl ether 420.89
    2,6-dimethyl-4-heptanol 230.46
    DEF 1188.06
    dimethyl isosorbide 898.83
    tetrachloroethylene 2248.44
    eugenol 584.72
    triacetin 697.88
    span 80 514.61
    1,4-butanediol 511.15
    1,1-dichloroethane 2240.12
    2-methyl-1-pentanol 553.29
    methyl formate 1425.15
    2-methyl-1-butanol 699.83
    n-decane 70.67
    butyronitrile 1373.9
    3,7-dimethyl-1-octanol 364.43
    1-chlorooctane 327.68
    1-chlorotetradecane 120.73
    n-nonane 72.73
    undecane 52.1
    tert-butylcyclohexane 105.52
    cyclooctane 81.11
    cyclopentanol 1481.91
    tetrahydropyran 2326.02
    tert-amyl methyl ether 629.78
    2,5,8-trioxanonane 804.63
    1-hexene 434.12
    2-isopropoxyethanol 719.51
    2,2,2-trifluoroethanol 819.66
    methyl butyrate 945.36

    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