Methyl 2-mercaptopropionate

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  • Identifiers

    CAS number
    53907-46-3

    Molecular formula
    C4H8O2S

    SMILES
    CC(C(=O)OC)S

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 86.45%
    Meaty 71.78%
    Tropical 62.92%
    Fruity 62.51%
    Roasted 53.64%
    Onion 51.35%
    Savory 46.07%
    Alliaceous 42.55%
    Cheesy 40.53%
    Vegetable 40.33%

     

    Flavor
    Fruity 62.91%
    Creamy 28.12%
    Cooked 28.04%
    Cheese 27.65%
    Onion 25.41%
    Cabbage 24.82%
    Sulfury 24.22%
    Tropical 23.77%
    Buttery 22.93%
    Berry 22.65%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.8

    pKa est.
    6.81 (neutral)

    Molecular weight
    120.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    151°C

    Flash point

    • 35.66 ˚C est.

  • Synonyms

    • Methyl 2-mercaptopropionate
    • 53907-46-3
    • Methyl 2-sulfanylpropanoate
    • 2-Mercaptopropionic acid methyl ester
    • Propanoic acid, 2-mercapto-, methyl ester
    • methyl 2-mercaptopropanoate
    • UNII-25IZE8ZJA2
    • 25IZE8ZJA2
    • EINECS 258-856-8
    • 2-Mercaptopropanoic acid methyl ester
    • .alpha.-Mercaptopropionic acid methyl ester
    • Methyl .alpha.-mercaptopropionate
    • PROPIONIC ACID, 2-MERCAPTO-, METHYL ESTER
    • methyl2-mercaptopropanoate
    • methyl-2-mercaptopropionate
    • Methyl 2-sulfanylpropanoate #
    • SCHEMBL932508
    • Methyl alpha-mercaptopropionate
    • DTXSID10866371
    • mercapto-propionic acid methyl ester
    • AKOS009140580
    • FM35737
    • DB-303391
    • NS00056957
    • EN300-28624
    • ALPHA-MERCAPTOPROPIONIC ACID METHYL ESTER
    • Q27253967
    • 258-856-8

  • Applications

    Methyl 2-mercaptopropionate (CAS 53907-46-3) is primarily used as a synthetic building block in organic chemistry that combines a thiol group with a methyl ester. In fragrance and flavor development, it serves as a sulfur-containing intermediate for the preparation of mercaptan-based aroma compounds and related derivatives. In cosmetics and personal care, it is evaluated as a specialty fragrance precursor for formulations that feature sulfur-rich notes, within regulatory limits. In industrial manufacturing, it provides a versatile entry point for converting the thiol functionality into thioethers, disulfides, or oxidized sulfur derivatives, enabling access to sulfur-containing intermediates. In polymer and coatings chemistry, it can participate in thiol-ene type reactions to introduce thioether linkages into polymer networks and surface coatings. It is also used in research settings as a reagent for the derivatization of sulfur-containing molecules. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1413.69
    methanol 2439.3
    isopropanol 859.47
    water 182.8
    ethyl acetate 376.37
    n-propanol 776.97
    acetone 920.97
    n-butanol 707.57
    acetonitrile 685.29
    DMF 1045.74
    toluene 120.67
    isobutanol 511.15
    1,4-dioxane 751.3
    methyl acetate 452.15
    THF 805.3
    2-butanone 491.47
    n-pentanol 554.51
    sec-butanol 574.67
    n-hexane 65.52
    ethylene glycol 577.63
    NMP 609.37
    cyclohexane 64.18
    DMSO 992.19
    n-butyl acetate 216.03
    n-octanol 190.78
    chloroform 691.55
    n-propyl acetate 278.11
    acetic acid 1652.24
    dichloromethane 706.72
    cyclohexanone 445.44
    propylene glycol 388.17
    isopropyl acetate 229.55
    DMAc 635.13
    2-ethoxyethanol 1045.15
    isopentanol 533.08
    n-heptane 43.77
    ethyl formate 438.65
    1,2-dichloroethane 406.91
    n-hexanol 282.08
    2-methoxyethanol 1459.92
    isobutyl acetate 147.24
    tetrachloromethane 203.82
    n-pentyl acetate 177.36
    transcutol 1189.08
    n-heptanol 168.69
    ethylbenzene 89.01
    MIBK 260.09
    2-propoxyethanol 553.97
    tert-butanol 895.97
    MTBE 479.67
    2-butoxyethanol 351.41
    propionic acid 471.46
    o-xylene 106.05
    formic acid 1606.21
    diethyl ether 503.01
    m-xylene 104.54
    p-xylene 120.77
    chlorobenzene 170.17
    dimethyl carbonate 137.54
    n-octane 22.32
    formamide 1526.26
    cyclopentanone 532.28
    2-pentanone 438.64
    anisole 249.36
    cyclopentyl methyl ether 332.75
    gamma-butyrolactone 580.2
    1-methoxy-2-propanol 731.25
    pyridine 400.0
    3-pentanone 267.4
    furfural 682.13
    n-dodecane 17.18
    diethylene glycol 639.14
    diisopropyl ether 139.94
    tert-amyl alcohol 620.42
    acetylacetone 438.74
    n-hexadecane 18.31
    acetophenone 234.98
    methyl propionate 278.65
    isopentyl acetate 190.32
    trichloroethylene 729.32
    n-nonanol 155.03
    cyclohexanol 391.62
    benzyl alcohol 267.79
    2-ethylhexanol 160.77
    isooctanol 136.04
    dipropyl ether 179.38
    1,2-dichlorobenzene 171.18
    ethyl lactate 145.97
    propylene carbonate 280.65
    n-methylformamide 851.3
    2-pentanol 430.82
    n-pentane 88.07
    1-propoxy-2-propanol 304.82
    1-methoxy-2-propyl acetate 206.65
    2-(2-methoxypropoxy) propanol 263.43
    mesitylene 78.18
    ε-caprolactone 361.1
    p-cymene 70.37
    epichlorohydrin 663.88
    1,1,1-trichloroethane 357.73
    2-aminoethanol 736.63
    morpholine-4-carbaldehyde 757.91
    sulfolane 533.16
    2,2,4-trimethylpentane 45.65
    2-methyltetrahydrofuran 559.47
    n-hexyl acetate 234.77
    isooctane 33.0
    2-(2-butoxyethoxy)ethanol 394.01
    sec-butyl acetate 175.09
    tert-butyl acetate 280.47
    decalin 35.18
    glycerin 534.07
    diglyme 684.98
    acrylic acid 507.41
    isopropyl myristate 96.03
    n-butyric acid 582.63
    acetyl acetate 231.48
    di(2-ethylhexyl) phthalate 104.57
    ethyl propionate 204.6
    nitromethane 1596.65
    1,2-diethoxyethane 353.37
    benzonitrile 255.83
    trioctyl phosphate 79.09
    1-bromopropane 250.47
    gamma-valerolactone 744.65
    n-decanol 113.11
    triethyl phosphate 90.74
    4-methyl-2-pentanol 216.92
    propionitrile 373.28
    vinylene carbonate 295.63
    1,1,2-trichlorotrifluoroethane 560.78
    DMS 163.29
    cumene 78.23
    2-octanol 129.53
    2-hexanone 317.07
    octyl acetate 121.19
    limonene 103.88
    1,2-dimethoxyethane 1034.79
    ethyl orthosilicate 96.47
    tributyl phosphate 92.65
    diacetone alcohol 376.75
    N,N-dimethylaniline 186.97
    acrylonitrile 444.25
    aniline 225.69
    1,3-propanediol 952.1
    bromobenzene 137.56
    dibromomethane 467.97
    1,1,2,2-tetrachloroethane 500.85
    2-methyl-cyclohexyl acetate 142.38
    tetrabutyl urea 121.01
    diisobutyl methanol 107.97
    2-phenylethanol 192.61
    styrene 111.25
    dioctyl adipate 137.72
    dimethyl sulfate 201.8
    ethyl butyrate 177.1
    methyl lactate 177.39
    butyl lactate 140.72
    diethyl carbonate 118.33
    propanediol butyl ether 305.43
    triethyl orthoformate 125.63
    p-tert-butyltoluene 67.89
    methyl 4-tert-butylbenzoate 192.79
    morpholine 793.85
    tert-butylamine 504.84
    n-dodecanol 86.09
    dimethoxymethane 633.7
    ethylene carbonate 229.0
    cyrene 277.23
    2-ethoxyethyl acetate 245.48
    2-ethylhexyl acetate 143.66
    1,2,4-trichlorobenzene 206.84
    4-methylpyridine 382.57
    dibutyl ether 165.42
    2,6-dimethyl-4-heptanol 107.97
    DEF 438.67
    dimethyl isosorbide 336.45
    tetrachloroethylene 456.09
    eugenol 223.33
    triacetin 214.25
    span 80 214.89
    1,4-butanediol 505.4
    1,1-dichloroethane 403.73
    2-methyl-1-pentanol 426.71
    methyl formate 662.85
    2-methyl-1-butanol 497.18
    n-decane 29.3
    butyronitrile 440.29
    3,7-dimethyl-1-octanol 168.61
    1-chlorooctane 92.3
    1-chlorotetradecane 40.59
    n-nonane 29.01
    undecane 21.21
    tert-butylcyclohexane 38.57
    cyclooctane 25.17
    cyclopentanol 437.16
    tetrahydropyran 508.04
    tert-amyl methyl ether 352.54
    2,5,8-trioxanonane 441.83
    1-hexene 178.93
    2-isopropoxyethanol 587.53
    2,2,2-trifluoroethanol 567.75
    methyl butyrate 306.5

    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