Ethyl (methylthio)acetate

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  • Identifiers

    CAS number
    4455-13-4

    Molecular formula
    C5H10O2S

    SMILES
    CCOC(=O)CSC

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 92.96%
    Sulfurous 83.03%
    Tropical 76.28%
    Green 70.91%
    Vegetable 52.04%
    Onion 51.92%
    Cheesy 48.74%
    Sweet 48.56%
    Pineapple 47.4%
    Alliaceous 42.0%

     

    Flavor
    Fruity 85.91%
    Green 59.98%
    Floral 59.92%
    Fatty 59.17%
    Vegetable 57.39%
    Nutty 55.9%
    Spicy 54.76%
    Woody 54.24%
    Earthy 54.04%
    Citrus 53.94%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    7.06 (neutral)

    Molecular weight
    134.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point

    • 70.00 to 72.00 °C. @ 12.00 mm Hg

    Flash point

    • 53.3 ˚C est.

    Solubility expt.

    • very slightly
    • very slightly soluble in water; soluble in alcohols and oils

  • Synonyms

    • Ethyl (methylthio)acetate
    • 4455-13-4
    • Ethyl 2-(methylthio)acetate
    • ethyl 2-methylsulfanylacetate
    • Acetic acid, (methylthio)-, ethyl ester
    • Ethyl 2-(methylthio)-acetate
    • ethyl 2-(methylsulfanyl)acetate
    • Ethyl alpha-(methylthio)acetate
    • 6148QQN25T
    • (Methylthio)acetic acid ethyl ester
    • Ethyl 2-methylthioacetate
    • EINECS 224-700-2
    • methylsulfanyl-acetic acid ethyl ester
    • NSC-165655
    • ETHYL(METHYLTHIO)ACETATE
    • FEMA NO. 3835
    • Ethyl .alpha.(methylthio)acetate
    • Methylthioacetic acid ethyl ester
    • DTXSID40196219
    • NSC 165655
    • (METHYLTHIO)ACETIC ACID ETHYL ESTS
    • ETHYL 2-(METHYLTHIO)ACETATE [FHFI]
    • ACETIC ACID, 2-(METHYLTHIO)-, ETHYL ESTER
    • UNII-6148QQN25T
    • ethyl 2-(methyl thio) acetate
    • MFCD00009182
    • MeSCH2CO2Et
    • Ethyl2-(methylthio)acetate
    • ethyl 2-methylsulanylacetate
    • Ethyl a-(methylthio)acetate
    • ethyl(methylsulphanyl)acetate
    • Ethyl (methylsulfanyl)acetate
    • ethyl (methylsulphanyl)acetate
    • ethyl(methylsulphanyl)-acetate
    • Ethyl alpha(methylthio)acetate
    • SCHEMBL891469
    • ethyl (methylsulphanyl)-acetate
    • Ethyl (methylsulfanyl)acetate #
    • Ethyl (methylthio)acetate, 98%
    • ethyl alpha-(methylthio)-acetate
    • FEMA 3835
    • MDIAKIHKBBNYHF-UHFFFAOYSA-
    • DTXCID00118710
    • CHEBI:173553
    • Methyl thioacetic acid ethyl ester
    • NSC165655
    • AKOS008952050
    • FE35570
    • Ethyl (methylthio)acetate, >=98%, FG
    • LS-13077
    • DB-051229
    • CS-0133049
    • M0897
    • NS00008203
    • EN300-83008
    • I10203
    • Q27263284
    • (Methylthio)acetic acid ethyl ester, Ethyl alpha-(methylthio)acetate
    • InChI=1/C5H10O2S/c1-3-7-5(6)4-8-2/h3-4H2,1-2H3
    • 224-700-2

  • Applications

    Ethyl (methylthio)acetate, also known as ethyl 2-(methylthio)acetate, is an ester with a distinctive fruity odor reminiscent of mango, peach, and wine, making it a valuable flavor ingredient in foods, beverages, confectionery, dairy products, and tobacco formulations for adding tropical nuances; in perfumery it provides depth and a bright sulfurous lift to fruity, white-flower, and gourmand accords; because it is chemically stable and easily quantifiable, the compound is used as an analytical reference in chromatographic studies of volatile sulfur compounds; on the industrial scale it serves as an intermediate in the synthesis of pharmaceuticals, agrochemicals, and other organosulfur molecules, and is being explored as an additive that enhances lubricity in specialized oils; furthermore, its moderate volatility and solvent compatibility allow it to function as a selective extraction solvent and as an odor-masking agent in cosmetic and household chemical preparations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 560.82
    methanol 899.2
    isopropanol 389.85
    water 12.47
    ethyl acetate 276.0
    n-propanol 389.43
    acetone 619.79
    n-butanol 310.37
    acetonitrile 599.37
    DMF 1039.47
    toluene 165.74
    isobutanol 261.85
    1,4-dioxane 646.61
    methyl acetate 342.5
    THF 769.84
    2-butanone 352.42
    n-pentanol 249.98
    sec-butanol 311.13
    n-hexane 68.87
    ethylene glycol 260.2
    NMP 979.17
    cyclohexane 160.67
    DMSO 1042.54
    n-butyl acetate 197.26
    n-octanol 219.34
    chloroform 1154.14
    n-propyl acetate 195.39
    acetic acid 1090.79
    dichloromethane 1064.86
    cyclohexanone 677.87
    propylene glycol 262.8
    isopropyl acetate 155.74
    DMAc 644.94
    2-ethoxyethanol 350.02
    isopentanol 199.17
    n-heptane 62.84
    ethyl formate 290.37
    1,2-dichloroethane 511.45
    n-hexanol 237.95
    2-methoxyethanol 655.54
    isobutyl acetate 124.08
    tetrachloromethane 151.42
    n-pentyl acetate 182.94
    transcutol 866.57
    n-heptanol 134.7
    ethylbenzene 124.41
    MIBK 149.42
    2-propoxyethanol 364.77
    tert-butanol 359.79
    MTBE 181.23
    2-butoxyethanol 212.84
    propionic acid 499.61
    o-xylene 140.45
    formic acid 342.46
    diethyl ether 229.61
    m-xylene 122.42
    p-xylene 166.44
    chlorobenzene 332.64
    dimethyl carbonate 126.28
    n-octane 28.83
    formamide 373.9
    cyclopentanone 750.2
    2-pentanone 266.39
    anisole 246.74
    cyclopentyl methyl ether 326.57
    gamma-butyrolactone 865.17
    1-methoxy-2-propanol 452.33
    pyridine 640.41
    3-pentanone 222.65
    furfural 871.03
    n-dodecane 31.02
    diethylene glycol 369.79
    diisopropyl ether 66.38
    tert-amyl alcohol 279.73
    acetylacetone 339.96
    n-hexadecane 34.46
    acetophenone 280.96
    methyl propionate 258.32
    isopentyl acetate 155.25
    trichloroethylene 981.49
    n-nonanol 182.27
    cyclohexanol 390.18
    benzyl alcohol 277.08
    2-ethylhexanol 156.04
    isooctanol 111.07
    dipropyl ether 154.64
    1,2-dichlorobenzene 353.35
    ethyl lactate 153.46
    propylene carbonate 439.82
    n-methylformamide 537.16
    2-pentanol 189.36
    n-pentane 65.53
    1-propoxy-2-propanol 247.59
    1-methoxy-2-propyl acetate 197.35
    2-(2-methoxypropoxy) propanol 262.78
    mesitylene 86.15
    ε-caprolactone 534.99
    p-cymene 93.58
    epichlorohydrin 655.09
    1,1,1-trichloroethane 432.16
    2-aminoethanol 354.39
    morpholine-4-carbaldehyde 799.38
    sulfolane 1046.28
    2,2,4-trimethylpentane 28.4
    2-methyltetrahydrofuran 471.89
    n-hexyl acetate 306.11
    isooctane 19.55
    2-(2-butoxyethoxy)ethanol 355.7
    sec-butyl acetate 117.4
    tert-butyl acetate 166.68
    decalin 60.59
    glycerin 381.15
    diglyme 574.3
    acrylic acid 552.04
    isopropyl myristate 126.82
    n-butyric acid 466.44
    acetyl acetate 212.07
    di(2-ethylhexyl) phthalate 139.88
    ethyl propionate 178.54
    nitromethane 1135.22
    1,2-diethoxyethane 237.6
    benzonitrile 421.38
    trioctyl phosphate 108.92
    1-bromopropane 283.63
    gamma-valerolactone 912.08
    n-decanol 141.03
    triethyl phosphate 108.36
    4-methyl-2-pentanol 98.64
    propionitrile 367.99
    vinylene carbonate 475.45
    1,1,2-trichlorotrifluoroethane 627.87
    DMS 211.77
    cumene 94.65
    2-octanol 120.0
    2-hexanone 214.8
    octyl acetate 172.98
    limonene 143.93
    1,2-dimethoxyethane 528.89
    ethyl orthosilicate 100.43
    tributyl phosphate 124.01
    diacetone alcohol 226.37
    N,N-dimethylaniline 198.01
    acrylonitrile 543.6
    aniline 277.82
    1,3-propanediol 372.11
    bromobenzene 323.38
    dibromomethane 695.16
    1,1,2,2-tetrachloroethane 790.5
    2-methyl-cyclohexyl acetate 175.31
    tetrabutyl urea 187.5
    diisobutyl methanol 90.5
    2-phenylethanol 219.28
    styrene 175.05
    dioctyl adipate 199.22
    dimethyl sulfate 241.46
    ethyl butyrate 175.62
    methyl lactate 211.39
    butyl lactate 175.53
    diethyl carbonate 139.92
    propanediol butyl ether 297.79
    triethyl orthoformate 131.23
    p-tert-butyltoluene 84.83
    methyl 4-tert-butylbenzoate 240.74
    morpholine 662.86
    tert-butylamine 230.38
    n-dodecanol 113.1
    dimethoxymethane 381.12
    ethylene carbonate 333.8
    cyrene 279.11
    2-ethoxyethyl acetate 210.21
    2-ethylhexyl acetate 127.82
    1,2,4-trichlorobenzene 416.38
    4-methylpyridine 530.05
    dibutyl ether 195.35
    2,6-dimethyl-4-heptanol 90.5
    DEF 379.5
    dimethyl isosorbide 394.2
    tetrachloroethylene 551.9
    eugenol 265.81
    triacetin 305.25
    span 80 294.22
    1,4-butanediol 184.14
    1,1-dichloroethane 487.73
    2-methyl-1-pentanol 188.82
    methyl formate 418.66
    2-methyl-1-butanol 215.01
    n-decane 47.32
    butyronitrile 339.06
    3,7-dimethyl-1-octanol 178.67
    1-chlorooctane 154.06
    1-chlorotetradecane 67.99
    n-nonane 47.38
    undecane 36.71
    tert-butylcyclohexane 48.39
    cyclooctane 44.51
    cyclopentanol 454.54
    tetrahydropyran 550.78
    tert-amyl methyl ether 155.75
    2,5,8-trioxanonane 452.83
    1-hexene 176.45
    2-isopropoxyethanol 208.96
    2,2,2-trifluoroethanol 278.39
    methyl butyrate 254.42

    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