Ethyl 2-(methylthio)propionate

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  • Identifiers

    CAS number
    40800-76-8

    Molecular formula
    C6H12O2S

    SMILES
    CCOC(=O)C(C)SC

  • Odor profile

    Fragrance
    Fruity 95.87%
    Tropical 80.79%
    Sulfurous 73.78%
    Green 65.24%
    Pineapple 48.93%
    Sweet 47.69%
    Cheesy 42.52%
    Vegetable 42.3%
    Onion 39.19%
    Meaty 34.42%

     

    Flavor
    Fruity 88.54%
    Tropical 42.24%
    Green 41.07%
    Floral 40.03%
    Fatty 38.88%
    Pineapple 38.26%
    Berry 37.5%
    Sulfury 35.38%
    Citrus 35.15%
    Meaty 33.43%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    7.16 (neutral)

    Molecular weight
    148.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    183°C

    Flash point

    • 58.43 ˚C est.

  • Synonyms

    • 40800-76-8
    • Ethyl 2-(methylthio)propionate
    • ethyl 2-(methylsulfanyl)propanoate
    • ethyl 2-methylsulfanylpropanoate
    • EINECS 255-088-5
    • SCHEMBL6650858
    • ethyl2-(methylsulfanyl)propanoate
    • DTXSID20961220
    • ethyl alpha-(methylthio)propionate
    • QBA80076
    • AKOS010991395
    • NS00056402
    • EN300-78645
    • G25937

  • Applications

    Ethyl 2-(methylthio)propionate (CAS 40800-76-8) is commonly used as an intermediate in the synthesis of sulfur-containing esters for fragrance chemistry. Practically, it serves as a building block for odorant and fragrance ingredients in perfumery; it may be used as a fragrance component in cosmetics and personal-care formulations; it can be evaluated for use in the flavor industry as an aroma precursor; and it functions as a specialty chemical intermediate in broader industrial manufacturing of fragrance-related materials. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1005.53
    methanol 1306.36
    isopropanol 897.81
    water 12.47
    ethyl acetate 690.19
    n-propanol 889.84
    acetone 1282.48
    n-butanol 721.24
    acetonitrile 1440.42
    DMF 1525.22
    toluene 490.6
    isobutanol 660.15
    1,4-dioxane 1487.89
    methyl acetate 923.06
    THF 1404.14
    2-butanone 981.59
    n-pentanol 626.9
    sec-butanol 900.5
    n-hexane 144.72
    ethylene glycol 292.77
    NMP 1575.61
    cyclohexane 297.53
    DMSO 1405.76
    n-butyl acetate 656.97
    n-octanol 558.49
    chloroform 3813.1
    n-propyl acetate 641.76
    acetic acid 1430.89
    dichloromethane 3419.6
    cyclohexanone 1666.38
    propylene glycol 377.4
    isopropyl acetate 424.12
    DMAc 1100.91
    2-ethoxyethanol 777.71
    isopentanol 542.14
    n-heptane 121.24
    ethyl formate 747.11
    1,2-dichloroethane 1592.21
    n-hexanol 580.88
    2-methoxyethanol 1076.86
    isobutyl acetate 392.27
    tetrachloromethane 628.21
    n-pentyl acetate 592.34
    transcutol 1482.67
    n-heptanol 412.39
    ethylbenzene 397.47
    MIBK 405.39
    2-propoxyethanol 738.77
    tert-butanol 901.81
    MTBE 616.89
    2-butoxyethanol 599.4
    propionic acid 999.74
    o-xylene 406.8
    formic acid 431.11
    diethyl ether 579.91
    m-xylene 347.01
    p-xylene 567.85
    chlorobenzene 1027.47
    dimethyl carbonate 255.56
    n-octane 75.13
    formamide 605.99
    cyclopentanone 1660.68
    2-pentanone 659.61
    anisole 688.11
    cyclopentyl methyl ether 682.04
    gamma-butyrolactone 1818.27
    1-methoxy-2-propanol 755.56
    pyridine 1591.67
    3-pentanone 575.51
    furfural 1846.03
    n-dodecane 70.98
    diethylene glycol 564.03
    diisopropyl ether 201.53
    tert-amyl alcohol 824.89
    acetylacetone 753.74
    n-hexadecane 79.84
    acetophenone 736.11
    methyl propionate 574.8
    isopentyl acetate 519.97
    trichloroethylene 3297.3
    n-nonanol 456.69
    cyclohexanol 941.24
    benzyl alcohol 655.42
    2-ethylhexanol 428.51
    isooctanol 353.59
    dipropyl ether 372.0
    1,2-dichlorobenzene 992.44
    ethyl lactate 341.97
    propylene carbonate 1022.92
    n-methylformamide 980.4
    2-pentanol 532.77
    n-pentane 132.32
    1-propoxy-2-propanol 569.56
    1-methoxy-2-propyl acetate 454.45
    2-(2-methoxypropoxy) propanol 490.51
    mesitylene 250.03
    ε-caprolactone 1287.87
    p-cymene 265.05
    epichlorohydrin 1666.79
    1,1,1-trichloroethane 1618.57
    2-aminoethanol 500.05
    morpholine-4-carbaldehyde 1395.99
    sulfolane 2064.2
    2,2,4-trimethylpentane 83.24
    2-methyltetrahydrofuran 1194.49
    n-hexyl acetate 856.65
    isooctane 55.1
    2-(2-butoxyethoxy)ethanol 670.83
    sec-butyl acetate 387.65
    tert-butyl acetate 468.14
    decalin 136.33
    glycerin 470.79
    diglyme 1256.21
    acrylic acid 980.6
    isopropyl myristate 317.24
    n-butyric acid 993.43
    acetyl acetate 493.93
    di(2-ethylhexyl) phthalate 290.99
    ethyl propionate 489.61
    nitromethane 2039.08
    1,2-diethoxyethane 623.92
    benzonitrile 1185.2
    trioctyl phosphate 239.84
    1-bromopropane 877.77
    gamma-valerolactone 1889.8
    n-decanol 325.21
    triethyl phosphate 262.49
    4-methyl-2-pentanol 287.51
    propionitrile 978.19
    vinylene carbonate 1154.51
    1,1,2-trichlorotrifluoroethane 1327.1
    DMS 496.53
    cumene 274.63
    2-octanol 413.13
    2-hexanone 656.46
    octyl acetate 424.38
    limonene 391.92
    1,2-dimethoxyethane 1208.63
    ethyl orthosilicate 242.35
    tributyl phosphate 277.76
    diacetone alcohol 536.82
    N,N-dimethylaniline 477.23
    acrylonitrile 1323.46
    aniline 662.52
    1,3-propanediol 654.18
    bromobenzene 1075.03
    dibromomethane 2163.18
    1,1,2,2-tetrachloroethane 2450.88
    2-methyl-cyclohexyl acetate 449.81
    tetrabutyl urea 372.03
    diisobutyl methanol 242.24
    2-phenylethanol 550.08
    styrene 520.41
    dioctyl adipate 425.1
    dimethyl sulfate 434.57
    ethyl butyrate 517.23
    methyl lactate 357.36
    butyl lactate 425.85
    diethyl carbonate 385.11
    propanediol butyl ether 633.48
    triethyl orthoformate 351.48
    p-tert-butyltoluene 245.73
    methyl 4-tert-butylbenzoate 567.29
    morpholine 1485.42
    tert-butylamine 619.21
    n-dodecanol 247.08
    dimethoxymethane 625.25
    ethylene carbonate 854.28
    cyrene 512.2
    2-ethoxyethyl acetate 587.56
    2-ethylhexyl acetate 433.39
    1,2,4-trichlorobenzene 1178.84
    4-methylpyridine 1488.86
    dibutyl ether 518.89
    2,6-dimethyl-4-heptanol 242.24
    DEF 826.03
    dimethyl isosorbide 727.62
    tetrachloroethylene 1692.22
    eugenol 578.61
    triacetin 661.92
    span 80 538.05
    1,4-butanediol 375.18
    1,1-dichloroethane 1693.59
    2-methyl-1-pentanol 519.08
    methyl formate 808.91
    2-methyl-1-butanol 585.59
    n-decane 117.15
    butyronitrile 968.84
    3,7-dimethyl-1-octanol 427.63
    1-chlorooctane 430.74
    1-chlorotetradecane 164.83
    n-nonane 121.02
    undecane 88.07
    tert-butylcyclohexane 120.94
    cyclooctane 87.77
    cyclopentanol 1024.58
    tetrahydropyran 1257.99
    tert-amyl methyl ether 488.34
    2,5,8-trioxanonane 792.39
    1-hexene 457.58
    2-isopropoxyethanol 530.46
    2,2,2-trifluoroethanol 443.51
    methyl butyrate 746.29

    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