Ethyl 2-mercapto-2-methylpropionate

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  • Identifiers

    CAS number
    33441-50-8

    Molecular formula
    C6H12O2S

    SMILES
    CCOC(=O)C(C)(C)S

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 88.76%
    Sulfurous 60.48%
    Tropical 57.54%
    Meaty 51.6%
    Roasted 35.14%
    Black currant 34.6%
    Grape 27.63%
    Cheesy 26.78%
    Berry 26.14%
    Savory 25.69%

     

    Flavor
    Fruity 77.79%
    Sweet 43.39%
    Tropical 40.94%
    Berry 33.01%
    Pineapple 32.15%
    Floral 29.95%
    Green 28.49%
    Citrus 28.15%
    Ripe 27.62%
    Fruit 25.38%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    7.86 (neutral)

    Molecular weight
    148.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    162°C

    Flash point

    • 41.54 ˚C est.

    Solubility expt.

    • Very sparingly soluble in water
    • Soluble (in ethanol)

  • Synonyms

    • 33441-50-8
    • ETHYL 2-MERCAPTO-2-METHYLPROPIONATE
    • ETHYL 2-METHYL-2-SULFANYLPROPANOATE
    • Fema No. 4714
    • Ethyl 2-mercapto-2-methylpropanoate
    • OMU1N2F20B
    • 2-Mercapto-2-methyl-propanoic acid ethyl ester
    • UNII-OMU1N2F20B
    • Propanoic acid, 2-mercapto-2-methyl-, ethyl ester
    • DTXSID30557097
    • 2-Mercapto-2-methyl-propionic Acid Ethyl Ester
    • 2-MERCAPTO-2-METHYL-PROPANOICACIDETHYLESTER
    • SCHEMBL1975004
    • DTXCID70507879
    • BJYGHGCEEJDHDR-UHFFFAOYSA-N
    • AKOS006284859
    • NS00120415
    • Ethyl 2-Mercapto-2-methylpropionate (>90%)

  • Applications

    Ethyl 2-mercapto-2-methylpropionate, CAS number: 33441-50-8, is primarily used as an intermediate in the synthesis of sulfur-containing esters and thioethers and as a specialty fragrance-building block; in perfumery it contributes sulfur-containing notes, and in cosmetics/personal care and household products it can serve as a fragrance ingredient. In industrial manufacturing it acts as a precursor for specialty chemicals, including sulfur-containing monomers and crosslinkers for polymers, coatings, and adhesives; it may also be used in polymers/plastics as a building block for sulfur-containing polymers. Usage is subject to formulation limits and regulatory requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 851.32
    methanol 1247.27
    isopropanol 837.59
    water 31.88
    ethyl acetate 677.86
    n-propanol 743.04
    acetone 1105.51
    n-butanol 705.92
    acetonitrile 884.98
    DMF 1366.49
    toluene 431.39
    isobutanol 631.27
    1,4-dioxane 1078.07
    methyl acetate 811.07
    THF 1041.53
    2-butanone 858.62
    n-pentanol 588.18
    sec-butanol 873.83
    n-hexane 174.73
    ethylene glycol 367.51
    NMP 1011.89
    cyclohexane 207.91
    DMSO 778.92
    n-butyl acetate 503.31
    n-octanol 466.22
    chloroform 2128.12
    n-propyl acetate 529.99
    acetic acid 956.35
    dichloromethane 1494.39
    cyclohexanone 1005.77
    propylene glycol 453.49
    isopropyl acetate 505.88
    DMAc 1153.3
    2-ethoxyethanol 858.71
    isopentanol 643.88
    n-heptane 108.07
    ethyl formate 546.78
    1,2-dichloroethane 853.11
    n-hexanol 610.25
    2-methoxyethanol 1178.99
    isobutyl acetate 373.12
    tetrachloromethane 495.53
    n-pentyl acetate 407.37
    transcutol 1247.27
    n-heptanol 384.83
    ethylbenzene 337.13
    MIBK 523.6
    2-propoxyethanol 849.92
    tert-butanol 1172.84
    MTBE 935.71
    2-butoxyethanol 560.29
    propionic acid 650.55
    o-xylene 378.49
    formic acid 503.21
    diethyl ether 672.0
    m-xylene 375.4
    p-xylene 490.51
    chlorobenzene 510.25
    dimethyl carbonate 301.61
    n-octane 70.33
    formamide 457.49
    cyclopentanone 938.11
    2-pentanone 736.78
    anisole 574.45
    cyclopentyl methyl ether 637.68
    gamma-butyrolactone 958.9
    1-methoxy-2-propanol 921.95
    pyridine 682.52
    3-pentanone 587.84
    furfural 943.01
    n-dodecane 61.62
    diethylene glycol 672.34
    diisopropyl ether 313.3
    tert-amyl alcohol 1035.92
    acetylacetone 828.88
    n-hexadecane 67.31
    acetophenone 607.03
    methyl propionate 564.87
    isopentyl acetate 491.22
    trichloroethylene 1789.97
    n-nonanol 364.66
    cyclohexanol 775.85
    benzyl alcohol 518.64
    2-ethylhexanol 364.06
    isooctanol 317.47
    dipropyl ether 340.87
    1,2-dichlorobenzene 546.67
    ethyl lactate 319.9
    propylene carbonate 650.04
    n-methylformamide 699.17
    2-pentanol 622.62
    n-pentane 171.0
    1-propoxy-2-propanol 577.3
    1-methoxy-2-propyl acetate 475.5
    2-(2-methoxypropoxy) propanol 461.7
    mesitylene 282.48
    ε-caprolactone 838.72
    p-cymene 226.29
    epichlorohydrin 995.16
    1,1,1-trichloroethane 1314.56
    2-aminoethanol 527.43
    morpholine-4-carbaldehyde 1112.66
    sulfolane 1013.99
    2,2,4-trimethylpentane 130.47
    2-methyltetrahydrofuran 939.67
    n-hexyl acetate 654.85
    isooctane 97.81
    2-(2-butoxyethoxy)ethanol 612.4
    sec-butyl acetate 403.6
    tert-butyl acetate 634.23
    decalin 126.47
    glycerin 586.53
    diglyme 1029.39
    acrylic acid 622.27
    isopropyl myristate 245.23
    n-butyric acid 738.81
    acetyl acetate 527.88
    di(2-ethylhexyl) phthalate 237.01
    ethyl propionate 441.28
    nitromethane 1346.74
    1,2-diethoxyethane 511.1
    benzonitrile 604.37
    trioctyl phosphate 197.14
    1-bromopropane 626.12
    gamma-valerolactone 1209.15
    n-decanol 261.33
    triethyl phosphate 221.73
    4-methyl-2-pentanol 382.64
    propionitrile 622.3
    vinylene carbonate 677.63
    1,1,2-trichlorotrifluoroethane 1025.91
    DMS 459.28
    cumene 269.92
    2-octanol 358.06
    2-hexanone 587.42
    octyl acetate 318.56
    limonene 307.0
    1,2-dimethoxyethane 1162.93
    ethyl orthosilicate 228.68
    tributyl phosphate 222.16
    diacetone alcohol 680.1
    N,N-dimethylaniline 486.0
    acrylonitrile 738.13
    aniline 452.76
    1,3-propanediol 656.17
    bromobenzene 535.77
    dibromomethane 1080.29
    1,1,2,2-tetrachloroethane 1572.9
    2-methyl-cyclohexyl acetate 341.16
    tetrabutyl urea 267.83
    diisobutyl methanol 253.18
    2-phenylethanol 449.51
    styrene 371.39
    dioctyl adipate 298.78
    dimethyl sulfate 492.84
    ethyl butyrate 376.24
    methyl lactate 370.74
    butyl lactate 334.55
    diethyl carbonate 270.85
    propanediol butyl ether 619.77
    triethyl orthoformate 284.04
    p-tert-butyltoluene 243.89
    methyl 4-tert-butylbenzoate 484.0
    morpholine 1023.92
    tert-butylamine 780.53
    n-dodecanol 203.29
    dimethoxymethane 774.11
    ethylene carbonate 529.52
    cyrene 471.61
    2-ethoxyethyl acetate 459.84
    2-ethylhexyl acetate 396.91
    1,2,4-trichlorobenzene 681.9
    4-methylpyridine 918.99
    dibutyl ether 346.76
    2,6-dimethyl-4-heptanol 253.18
    DEF 807.66
    dimethyl isosorbide 615.36
    tetrachloroethylene 1121.85
    eugenol 473.22
    triacetin 516.74
    span 80 420.95
    1,4-butanediol 407.03
    1,1-dichloroethane 1157.94
    2-methyl-1-pentanol 548.87
    methyl formate 640.04
    2-methyl-1-butanol 672.74
    n-decane 101.38
    butyronitrile 693.33
    3,7-dimethyl-1-octanol 391.88
    1-chlorooctane 301.2
    1-chlorotetradecane 127.82
    n-nonane 105.15
    undecane 74.84
    tert-butylcyclohexane 147.23
    cyclooctane 92.22
    cyclopentanol 668.09
    tetrahydropyran 857.33
    tert-amyl methyl ether 725.54
    2,5,8-trioxanonane 662.24
    1-hexene 405.47
    2-isopropoxyethanol 674.14
    2,2,2-trifluoroethanol 456.12
    methyl butyrate 612.08

    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