Methyl 3-mercaptobutanoate

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  • Identifiers

    CAS number
    54051-19-3

    Molecular formula
    C5H10O2S

    SMILES
    CC(CC(=O)OC)S

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 70.72%
    Fruity 66.49%
    Tropical 54.09%
    Sweet 49.02%
    Meaty 47.42%
    Onion 42.69%
    Roasted 41.08%
    Grape 38.65%
    Cheesy 37.08%
    Cooked 30.49%

     

    Flavor
    Fruity 70.77%
    Tropical 46.58%
    Sulfury 42.44%
    Sulfurous 41.07%
    Ripe 34.25%
    Cheese 32.89%
    Pineapple 31.16%
    Onion 30.96%
    Meaty 27.5%
    Roasted 26.85%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.8

    pKa est.
    8.46 (weak base)

    Molecular weight
    134.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    171°C

    Flash point

    • 48.69 ˚C est.

    Solubility expt.

    • Sparingly soluble
    • Soluble (in ethanol)

  • Synonyms

    • METHYL 3-MERCAPTOBUTANOATE
    • 54051-19-3
    • Methyl 3-mercaptobutyrate
    • FEMA no. 4167
    • UNII-8ID1LZZ5ZR
    • 8ID1LZZ5ZR
    • Methyl 3-mercaptobutanoate [FHFI]
    • Butyric acid, 3-mercapto-, methyl ester
    • Butanoic acid, 3-mercapto-, methyl ester
    • RefChem:157501
    • Methyl 3-sulfanylbutanoate
    • METHYL3-MERCAPTOBUTANOATE
    • methyl b-mercaptobutyrate
    • Methyl3-sulfanylbutanoate
    • methyl 3-sulanylbutanoate
    • SCHEMBL690378
    • SCHEMBL8132237
    • DTXSID90968887
    • CHEBI:173551
    • ECA05119
    • LMFA07010949
    • AKOS010616360
    • DB-308404
    • NS00120390
    • EN300-78646
    • Q27270581
    • 54051-19-3

  • Applications

    Methyl 3-mercaptobutanoate (CAS 54051-19-3) is a thiol-containing ester used primarily as an intermediate in organic synthesis, notably for preparing sulfur-containing aroma compounds in the fragrance and flavor industries. It is commonly evaluated as a precursor for thiol-based odorants and sulfur-ester derivatives in cosmetic and personal care formulations. In industry, it can serve as a building block for synthesizing thioester compounds and other functionalized esters, and may participate in polymer and coating chemistries as a reactive thiol-containing component or crosslinking agent. It is also used in research and development as a reagent for creating thiol-functional materials, subject to regulatory/formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 308.09
    methanol 518.34
    isopropanol 278.72
    water 42.12
    ethyl acetate 103.11
    n-propanol 231.78
    acetone 314.15
    n-butanol 177.68
    acetonitrile 191.48
    DMF 513.29
    toluene 29.65
    isobutanol 173.83
    1,4-dioxane 242.08
    methyl acetate 175.7
    THF 311.89
    2-butanone 199.0
    n-pentanol 128.55
    sec-butanol 226.02
    n-hexane 8.9
    ethylene glycol 230.94
    NMP 429.91
    cyclohexane 8.22
    DMSO 379.75
    n-butyl acetate 72.72
    n-octanol 102.34
    chloroform 333.21
    n-propyl acetate 75.98
    acetic acid 537.32
    dichloromethane 237.73
    cyclohexanone 220.03
    propylene glycol 306.94
    isopropyl acetate 71.64
    DMAc 395.44
    2-ethoxyethanol 218.59
    isopentanol 135.91
    n-heptane 6.49
    ethyl formate 100.23
    1,2-dichloroethane 120.98
    n-hexanol 127.87
    2-methoxyethanol 401.86
    isobutyl acetate 60.93
    tetrachloromethane 36.44
    n-pentyl acetate 68.6
    transcutol 366.25
    n-heptanol 80.8
    ethylbenzene 29.49
    MIBK 87.06
    2-propoxyethanol 236.89
    tert-butanol 287.88
    MTBE 121.21
    2-butoxyethanol 145.95
    propionic acid 244.88
    o-xylene 40.37
    formic acid 232.17
    diethyl ether 77.01
    m-xylene 35.43
    p-xylene 48.16
    chlorobenzene 69.52
    dimethyl carbonate 60.46
    n-octane 4.87
    formamide 181.22
    cyclopentanone 313.24
    2-pentanone 130.45
    anisole 92.82
    cyclopentyl methyl ether 116.68
    gamma-butyrolactone 308.38
    1-methoxy-2-propanol 309.58
    pyridine 135.49
    3-pentanone 96.88
    furfural 287.98
    n-dodecane 5.73
    diethylene glycol 273.79
    diisopropyl ether 26.64
    tert-amyl alcohol 229.05
    acetylacetone 176.91
    n-hexadecane 6.22
    acetophenone 116.59
    methyl propionate 109.31
    isopentyl acetate 77.96
    trichloroethylene 313.17
    n-nonanol 85.36
    cyclohexanol 154.48
    benzyl alcohol 115.05
    2-ethylhexanol 67.7
    isooctanol 68.14
    dipropyl ether 37.57
    1,2-dichlorobenzene 80.23
    ethyl lactate 91.18
    propylene carbonate 167.61
    n-methylformamide 227.43
    2-pentanol 124.15
    n-pentane 8.48
    1-propoxy-2-propanol 150.1
    1-methoxy-2-propyl acetate 96.13
    2-(2-methoxypropoxy) propanol 151.96
    mesitylene 26.89
    ε-caprolactone 183.65
    p-cymene 27.37
    epichlorohydrin 249.54
    1,1,1-trichloroethane 136.92
    2-aminoethanol 294.81
    morpholine-4-carbaldehyde 355.09
    sulfolane 416.05
    2,2,4-trimethylpentane 8.86
    2-methyltetrahydrofuran 204.29
    n-hexyl acetate 126.14
    isooctane 6.51
    2-(2-butoxyethoxy)ethanol 184.38
    sec-butyl acetate 57.96
    tert-butyl acetate 94.54
    decalin 8.9
    glycerin 399.9
    diglyme 268.83
    acrylic acid 279.85
    isopropyl myristate 49.33
    n-butyric acid 204.39
    acetyl acetate 84.67
    di(2-ethylhexyl) phthalate 67.46
    ethyl propionate 65.87
    nitromethane 460.19
    1,2-diethoxyethane 79.08
    benzonitrile 113.46
    trioctyl phosphate 50.8
    1-bromopropane 60.6
    gamma-valerolactone 337.01
    n-decanol 64.39
    triethyl phosphate 42.43
    4-methyl-2-pentanol 74.02
    propionitrile 122.01
    vinylene carbonate 155.92
    1,1,2-trichlorotrifluoroethane 327.82
    DMS 92.53
    cumene 29.64
    2-octanol 67.44
    2-hexanone 104.54
    octyl acetate 71.22
    limonene 38.71
    1,2-dimethoxyethane 247.86
    ethyl orthosilicate 39.63
    tributyl phosphate 54.87
    diacetone alcohol 191.11
    N,N-dimethylaniline 84.25
    acrylonitrile 173.52
    aniline 88.06
    1,3-propanediol 271.04
    bromobenzene 53.5
    dibromomethane 133.57
    1,1,2,2-tetrachloroethane 256.1
    2-methyl-cyclohexyl acetate 72.1
    tetrabutyl urea 74.12
    diisobutyl methanol 39.9
    2-phenylethanol 106.6
    styrene 33.46
    dioctyl adipate 77.88
    dimethyl sulfate 132.05
    ethyl butyrate 53.16
    methyl lactate 139.74
    butyl lactate 88.19
    diethyl carbonate 41.82
    propanediol butyl ether 200.44
    triethyl orthoformate 44.41
    p-tert-butyltoluene 28.46
    methyl 4-tert-butylbenzoate 125.3
    morpholine 272.08
    tert-butylamine 137.66
    n-dodecanol 48.29
    dimethoxymethane 174.49
    ethylene carbonate 107.79
    cyrene 178.99
    2-ethoxyethyl acetate 91.07
    2-ethylhexyl acetate 57.84
    1,2,4-trichlorobenzene 118.03
    4-methylpyridine 146.71
    dibutyl ether 47.87
    2,6-dimethyl-4-heptanol 39.9
    DEF 151.09
    dimethyl isosorbide 188.86
    tetrachloroethylene 155.39
    eugenol 137.94
    triacetin 137.19
    span 80 145.15
    1,4-butanediol 143.52
    1,1-dichloroethane 154.9
    2-methyl-1-pentanol 114.65
    methyl formate 180.69
    2-methyl-1-butanol 144.54
    n-decane 8.75
    butyronitrile 112.07
    3,7-dimethyl-1-octanol 84.71
    1-chlorooctane 39.76
    1-chlorotetradecane 17.6
    n-nonane 8.32
    undecane 6.8
    tert-butylcyclohexane 11.43
    cyclooctane 3.63
    cyclopentanol 208.19
    tetrahydropyran 154.98
    tert-amyl methyl ether 93.3
    2,5,8-trioxanonane 199.61
    1-hexene 35.23
    2-isopropoxyethanol 155.75
    2,2,2-trifluoroethanol 180.17
    methyl butyrate 95.27

    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