O-methyl ethanethioate

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  • Identifiers

    CAS number
    21119-13-1

    Molecular formula
    C3H6OS

    SMILES
    CC(=S)OC

  • Odor profile

    Fragrance
    Sulfurous 77.02%
    Fruity 60.51%
    Cheesy 53.75%
    Vegetable 45.81%
    Onion 44.5%
    Meaty 43.08%
    Pungent 41.37%
    Tropical 41.02%
    Cabbage 40.59%
    Alliaceous 39.48%

     

    Flavor
    Fruity 71.56%
    Ethereal 59.86%
    Ether 52.72%
    Bitter 49.08%
    Sweet 45.34%
    Solvent 44.38%
    Pungent 37.6%
    Banana 32.85%
    Apple 31.85%
    Green 30.37%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.7

    pKa est.
    9.74 (weak base)

    Molecular weight
    90.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    117°C

    Flash point

    • -5.85 ˚C est.

  • Synonyms

    • O-methyl ethanethioate
    • CH3C(S)OCH3
    • 21119-13-1
    • CH3C(=S)OCH3
    • thioacetic acid methyl ester
    • CHEBI:51281
    • Q27122504

  • Applications

    O-methyl ethanethioate (CAS 21119-13-1) is a small thioester primarily used as an intermediate in organic synthesis and acyl-transfer reactions, especially for making thioester derivatives and related acylated products. In industrial chemical manufacturing, it is viewed as a building block and intermediate in thioester chemistry, enabling route steps in acyl-transfer sequences. It is also considered a precursor and feedstock for pharmaceutical R&D as well as fragrance chemistry, where thioester motifs appear in aroma-related synthesis. In analytical and research contexts, it can be used as a reagent for evaluating acylation reactions or as a reference standard for methods involving thioesters.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1281.91
    methanol 1742.25
    isopropanol 1007.74
    water 162.35
    ethyl acetate 1143.52
    n-propanol 862.96
    acetone 2153.95
    n-butanol 578.87
    acetonitrile 2178.27
    DMF 2738.81
    toluene 472.67
    isobutanol 551.36
    1,4-dioxane 2319.99
    methyl acetate 1614.48
    THF 1374.0
    2-butanone 1389.79
    n-pentanol 327.9
    sec-butanol 830.61
    n-hexane 40.04
    ethylene glycol 621.93
    NMP 1667.79
    cyclohexane 100.01
    DMSO 1993.37
    n-butyl acetate 171.17
    n-octanol 139.39
    chloroform 2445.33
    n-propyl acetate 302.16
    acetic acid 1611.03
    dichloromethane 2083.78
    cyclohexanone 846.72
    propylene glycol 750.97
    isopropyl acetate 480.59
    DMAc 2775.36
    2-ethoxyethanol 984.41
    isopentanol 353.44
    n-heptane 38.83
    ethyl formate 708.45
    1,2-dichloroethane 950.67
    n-hexanol 210.92
    2-methoxyethanol 2050.78
    isobutyl acetate 138.08
    tetrachloromethane 598.93
    n-pentyl acetate 162.01
    transcutol 1087.58
    n-heptanol 127.2
    ethylbenzene 133.98
    MIBK 287.07
    2-propoxyethanol 558.93
    tert-butanol 1018.38
    MTBE 734.61
    2-butoxyethanol 312.2
    propionic acid 1015.5
    o-xylene 291.03
    formic acid 1065.62
    diethyl ether 891.49
    m-xylene 220.13
    p-xylene 211.17
    chlorobenzene 496.76
    dimethyl carbonate 506.63
    n-octane 16.81
    formamide 1918.4
    cyclopentanone 1069.76
    2-pentanone 740.2
    anisole 553.8
    cyclopentyl methyl ether 593.73
    gamma-butyrolactone 1180.48
    1-methoxy-2-propanol 1297.11
    pyridine 1460.67
    3-pentanone 710.04
    furfural 1395.85
    n-dodecane 13.59
    diethylene glycol 581.47
    diisopropyl ether 169.22
    tert-amyl alcohol 811.64
    acetylacetone 980.24
    n-hexadecane 15.25
    acetophenone 446.09
    methyl propionate 1002.34
    isopentyl acetate 133.29
    trichloroethylene 2035.2
    n-nonanol 126.13
    cyclohexanol 496.49
    benzyl alcohol 441.49
    2-ethylhexanol 110.28
    isooctanol 93.86
    dipropyl ether 185.37
    1,2-dichlorobenzene 384.47
    ethyl lactate 197.09
    propylene carbonate 448.87
    n-methylformamide 1685.81
    2-pentanol 399.77
    n-pentane 74.54
    1-propoxy-2-propanol 334.68
    1-methoxy-2-propyl acetate 319.0
    2-(2-methoxypropoxy) propanol 278.29
    mesitylene 111.65
    ε-caprolactone 713.64
    p-cymene 74.19
    epichlorohydrin 1387.86
    1,1,1-trichloroethane 1409.45
    2-aminoethanol 930.21
    morpholine-4-carbaldehyde 2091.92
    sulfolane 910.99
    2,2,4-trimethylpentane 35.1
    2-methyltetrahydrofuran 1061.68
    n-hexyl acetate 219.15
    isooctane 16.53
    2-(2-butoxyethoxy)ethanol 336.28
    sec-butyl acetate 196.24
    tert-butyl acetate 392.81
    decalin 31.33
    glycerin 910.2
    diglyme 820.57
    acrylic acid 958.8
    isopropyl myristate 81.76
    n-butyric acid 726.11
    acetyl acetate 713.77
    di(2-ethylhexyl) phthalate 85.39
    ethyl propionate 341.87
    nitromethane 3565.32
    1,2-diethoxyethane 371.87
    benzonitrile 443.34
    trioctyl phosphate 50.57
    1-bromopropane 488.53
    gamma-valerolactone 1737.65
    n-decanol 86.09
    triethyl phosphate 109.57
    4-methyl-2-pentanol 153.0
    propionitrile 868.94
    vinylene carbonate 533.03
    1,1,2-trichlorotrifluoroethane 1392.15
    DMS 293.59
    cumene 77.04
    2-octanol 93.6
    2-hexanone 318.45
    octyl acetate 114.07
    limonene 118.3
    1,2-dimethoxyethane 1212.86
    ethyl orthosilicate 103.28
    tributyl phosphate 62.34
    diacetone alcohol 534.12
    N,N-dimethylaniline 303.53
    acrylonitrile 1185.81
    aniline 747.76
    1,3-propanediol 935.52
    bromobenzene 427.71
    dibromomethane 1118.78
    1,1,2,2-tetrachloroethane 1471.05
    2-methyl-cyclohexyl acetate 126.26
    tetrabutyl urea 95.07
    diisobutyl methanol 67.97
    2-phenylethanol 264.35
    styrene 218.56
    dioctyl adipate 129.47
    dimethyl sulfate 742.54
    ethyl butyrate 174.97
    methyl lactate 529.24
    butyl lactate 121.31
    diethyl carbonate 135.07
    propanediol butyl ether 252.96
    triethyl orthoformate 134.23
    p-tert-butyltoluene 77.85
    methyl 4-tert-butylbenzoate 246.56
    morpholine 2339.61
    tert-butylamine 529.05
    n-dodecanol 63.96
    dimethoxymethane 1355.08
    ethylene carbonate 421.12
    cyrene 341.38
    2-ethoxyethyl acetate 333.96
    2-ethylhexyl acetate 107.12
    1,2,4-trichlorobenzene 556.35
    4-methylpyridine 1182.01
    dibutyl ether 140.86
    2,6-dimethyl-4-heptanol 67.97
    DEF 1083.62
    dimethyl isosorbide 390.05
    tetrachloroethylene 975.96
    eugenol 253.93
    triacetin 340.76
    span 80 204.88
    1,4-butanediol 333.97
    1,1-dichloroethane 1427.05
    2-methyl-1-pentanol 225.81
    methyl formate 1133.78
    2-methyl-1-butanol 405.55
    n-decane 23.99
    butyronitrile 622.44
    3,7-dimethyl-1-octanol 113.98
    1-chlorooctane 85.87
    1-chlorotetradecane 34.9
    n-nonane 23.12
    undecane 17.32
    tert-butylcyclohexane 28.68
    cyclooctane 31.31
    cyclopentanol 618.61
    tetrahydropyran 1145.2
    tert-amyl methyl ether 514.42
    2,5,8-trioxanonane 545.89
    1-hexene 125.62
    2-isopropoxyethanol 534.38
    2,2,2-trifluoroethanol 861.87
    methyl butyrate 384.16

    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