Methyl 3-(methylthio)butanoate

Overview IFRA Request a quote

  • Identifiers

    CAS number
    207983-28-6

    Molecular formula
    C6H12O2S

    SMILES
    CC(CC(=O)OC)SC

  • Odor profile

    Fragrance
    Fruity 70.8%
    Sweet 67.27%
    Sulfurous 65.16%
    Tropical 58.73%
    Cheesy 50.59%
    Vegetable 46.34%
    Green 45.4%
    Pineapple 41.92%
    Onion 40.73%
    Cabbage 37.67%

     

    Flavor
    Fruity 62.69%
    Tropical 49.54%
    Sulfury 48.08%
    Sulfurous 44.52%
    Pineapple 38.01%
    Vegetable 35.08%
    Green 34.93%
    Cheese 34.69%
    Ripe 34.58%
    Onion 33.84%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.1

    pKa est.
    7.2 (neutral)

    Molecular weight
    148.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    191°C

    Flash point

    • 67.71 ˚C est.

    Solubility expt.

    • Insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • Methyl 3-(methylthio)butanoate
    • 207983-28-6
    • Methyl 3-(methylsulfanyl)butanoate
    • Butanoic acid, 3-(methylthio)-, methyl ester
    • FEMA no. 4166
    • methyl 3-methylsulfanylbutanoate
    • UM3BC6TPHB
    • UNII-UM3BC6TPHB
    • Methyl 3-(methylthio)butanoate [FHFI]
    • 3-(Methylthio) butyric acid methyl ester
    • 3-Methylsulfanyl-butyric acid methyl ester
    • Methyl 3-(methylthio)butanoate, (+/-)-
    • DTXSID401020132
    • methyl 3-methylsulanylbutanoate
    • SCHEMBL18339161
    • Methyl3-(methylsulfanyl)butanoate
    • CHEBI:193662
    • DTXCID601477973
    • HIA98328
    • LMFA07010947
    • Methyl 3-(methylsulfanyl)butanoate #
    • AKOS010252863
    • NS00121939
    • EN300-78520
    • G25555
    • Q27291138
    • Z732206678
    • 639-023-1

  • Applications

    Methyl 3-(methylthio)butanoate (CAS 207983-28-6) is a sulfur-containing ester primarily evaluated as a fragrance and flavor ingredient; in practice, it is commonly used as an aroma chemical in perfume formulations and flavor systems. It may serve as an intermediate in the synthesis of sulfur-containing fragrance compounds used to create a range of scent profiles. In cosmetics and personal care, it may be incorporated as a fragrance ingredient. In household products such as cleaners and air fresheners, it may contribute as a scent component. In industrial manufacturing, it is considered an intermediate for sulfur-containing fragrance and flavor molecules.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 513.25
    methanol 574.18
    isopropanol 487.86
    water 9.59
    ethyl acetate 222.95
    n-propanol 410.09
    acetone 394.69
    n-butanol 320.35
    acetonitrile 376.67
    DMF 752.51
    toluene 196.52
    isobutanol 301.78
    1,4-dioxane 763.88
    methyl acetate 329.64
    THF 666.61
    2-butanone 331.6
    n-pentanol 218.34
    sec-butanol 418.43
    n-hexane 16.04
    ethylene glycol 200.19
    NMP 490.92
    cyclohexane 68.51
    DMSO 568.92
    n-butyl acetate 148.45
    n-octanol 180.78
    chloroform 1192.22
    n-propyl acetate 142.31
    acetic acid 461.76
    dichloromethane 872.51
    cyclohexanone 527.17
    propylene glycol 339.57
    isopropyl acetate 122.45
    DMAc 501.79
    2-ethoxyethanol 352.06
    isopentanol 227.92
    n-heptane 21.11
    ethyl formate 242.61
    1,2-dichloroethane 378.74
    n-hexanol 226.94
    2-methoxyethanol 610.36
    isobutyl acetate 94.82
    tetrachloromethane 162.97
    n-pentyl acetate 136.22
    transcutol 560.2
    n-heptanol 146.14
    ethylbenzene 114.93
    MIBK 125.78
    2-propoxyethanol 350.87
    tert-butanol 471.81
    MTBE 205.72
    2-butoxyethanol 229.94
    propionic acid 397.27
    o-xylene 164.05
    formic acid 194.53
    diethyl ether 162.95
    m-xylene 136.74
    p-xylene 178.35
    chlorobenzene 280.54
    dimethyl carbonate 86.58
    n-octane 13.66
    formamide 228.6
    cyclopentanone 538.06
    2-pentanone 202.45
    anisole 248.36
    cyclopentyl methyl ether 247.37
    gamma-butyrolactone 533.11
    1-methoxy-2-propanol 461.86
    pyridine 604.78
    3-pentanone 152.26
    furfural 636.8
    n-dodecane 15.03
    diethylene glycol 318.37
    diisopropyl ether 48.02
    tert-amyl alcohol 369.43
    acetylacetone 249.15
    n-hexadecane 17.25
    acetophenone 226.38
    methyl propionate 192.97
    isopentyl acetate 138.08
    trichloroethylene 875.79
    n-nonanol 151.04
    cyclohexanol 403.01
    benzyl alcohol 260.19
    2-ethylhexanol 138.49
    isooctanol 118.51
    dipropyl ether 90.41
    1,2-dichlorobenzene 259.73
    ethyl lactate 122.72
    propylene carbonate 324.38
    n-methylformamide 370.82
    2-pentanol 211.7
    n-pentane 20.93
    1-propoxy-2-propanol 248.04
    1-methoxy-2-propyl acetate 174.82
    2-(2-methoxypropoxy) propanol 224.2
    mesitylene 88.3
    ε-caprolactone 414.9
    p-cymene 81.48
    epichlorohydrin 576.59
    1,1,1-trichloroethane 462.08
    2-aminoethanol 341.47
    morpholine-4-carbaldehyde 615.84
    sulfolane 602.25
    2,2,4-trimethylpentane 16.98
    2-methyltetrahydrofuran 468.43
    n-hexyl acetate 207.11
    isooctane 12.01
    2-(2-butoxyethoxy)ethanol 289.85
    sec-butyl acetate 95.6
    tert-butyl acetate 137.77
    decalin 31.47
    glycerin 386.36
    diglyme 477.84
    acrylic acid 356.41
    isopropyl myristate 84.68
    n-butyric acid 359.56
    acetyl acetate 164.77
    di(2-ethylhexyl) phthalate 103.12
    ethyl propionate 115.72
    nitromethane 585.61
    1,2-diethoxyethane 174.8
    benzonitrile 363.67
    trioctyl phosphate 77.55
    1-bromopropane 203.16
    gamma-valerolactone 736.35
    n-decanol 111.8
    triethyl phosphate 79.44
    4-methyl-2-pentanol 112.42
    propionitrile 285.19
    vinylene carbonate 364.83
    1,1,2-trichlorotrifluoroethane 540.83
    DMS 142.2
    cumene 80.15
    2-octanol 121.73
    2-hexanone 160.88
    octyl acetate 117.65
    limonene 112.23
    1,2-dimethoxyethane 439.66
    ethyl orthosilicate 74.49
    tributyl phosphate 81.83
    diacetone alcohol 239.43
    N,N-dimethylaniline 168.71
    acrylonitrile 397.44
    aniline 298.14
    1,3-propanediol 410.84
    bromobenzene 270.02
    dibromomethane 525.98
    1,1,2,2-tetrachloroethane 706.14
    2-methyl-cyclohexyl acetate 135.43
    tetrabutyl urea 115.18
    diisobutyl methanol 81.79
    2-phenylethanol 225.36
    styrene 151.19
    dioctyl adipate 128.05
    dimethyl sulfate 151.23
    ethyl butyrate 118.66
    methyl lactate 176.91
    butyl lactate 138.39
    diethyl carbonate 96.18
    propanediol butyl ether 295.96
    triethyl orthoformate 96.96
    p-tert-butyltoluene 79.25
    methyl 4-tert-butylbenzoate 212.47
    morpholine 801.35
    tert-butylamine 256.41
    n-dodecanol 84.84
    dimethoxymethane 265.68
    ethylene carbonate 266.11
    cyrene 244.56
    2-ethoxyethyl acetate 183.53
    2-ethylhexyl acetate 108.34
    1,2,4-trichlorobenzene 346.35
    4-methylpyridine 540.03
    dibutyl ether 109.68
    2,6-dimethyl-4-heptanol 81.79
    DEF 255.86
    dimethyl isosorbide 319.3
    tetrachloroethylene 451.36
    eugenol 231.85
    triacetin 209.36
    span 80 256.22
    1,4-butanediol 189.33
    1,1-dichloroethane 471.37
    2-methyl-1-pentanol 169.61
    methyl formate 278.25
    2-methyl-1-butanol 239.22
    n-decane 24.38
    butyronitrile 284.58
    3,7-dimethyl-1-octanol 147.0
    1-chlorooctane 92.17
    1-chlorotetradecane 39.93
    n-nonane 23.09
    undecane 18.69
    tert-butylcyclohexane 26.87
    cyclooctane 18.93
    cyclopentanol 453.63
    tetrahydropyran 554.55
    tert-amyl methyl ether 164.48
    2,5,8-trioxanonane 346.15
    1-hexene 74.27
    2-isopropoxyethanol 234.69
    2,2,2-trifluoroethanol 188.47
    methyl butyrate 175.03

    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