Methylsulfanyl 2-propanoyloxypropanoate

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  • Identifiers

    CAS number
    233666-16-5

    Molecular formula
    C7H12O4S

    SMILES
    CCC(=O)OC(C)C(=O)OSC

  • Odor profile

    Fragrance
    Fruity 93.08%
    Tropical 74.17%
    Sulfurous 69.07%
    Cheesy 44.54%
    Pineapple 41.57%
    Green 34.8%
    Roasted 31.67%
    Meaty 30.68%
    Dairy 29.87%
    Sweet 29.25%

     

    Flavor
    Fruity 83.48%
    Creamy 36.28%
    Fatty 32.97%
    Grape 28.23%
    Berry 27.8%
    Tropical 27.11%
    Buttery 25.74%
    Cooked 25.17%
    Mushroom 24.15%
    Cheese 23.73%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.3

    pKa est.
    8.16 (weak base)

    Molecular weight
    192.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    243°C

    Flash point

    • 81.12 ˚C est.

  • Synonyms

    • methylsulfanyl 2-propanoyloxypropanoate
    • 6WBF6PN5U9
    • SCHEMBL18339188
    • Methylthio 2-propionyloxy propionate
    • Propane(thioperoxoic) acid, 2-(1-oxopropoxy)-, OS-methyl ester
    • 233666-16-5

  • Applications

    Methylsulfanyl 2-propanoyloxypropanoate (CAS 233666-16-5) is primarily used as an organic synthesis intermediate and building block in fragrance and flavor chemistry, where the methylsulfanyl and the 2-propanoyloxypropanoate ester functionalities enable further transformation or incorporation into more complex scent or taste molecules. It may also serve as a specialty solvent or processing aid in cosmetics, personal care, and household products, leveraging its ester functionality and moderate polarity. In industrial manufacturing, it can be used as a precursor for polymers, coatings, and inks, or as a compatibilizing additive in specialty formulations. Additionally, it is evaluated for use in pharmaceutical synthesis as a synthetic intermediate under appropriate controls, with performance dependent on formulation and regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 288.45
    methanol 546.04
    isopropanol 197.47
    water 12.6
    ethyl acetate 647.08
    n-propanol 232.02
    acetone 1271.06
    n-butanol 200.12
    acetonitrile 1221.58
    DMF 2798.62
    toluene 344.18
    isobutanol 176.58
    1,4-dioxane 950.48
    methyl acetate 870.89
    THF 930.97
    2-butanone 844.04
    n-pentanol 182.86
    sec-butanol 224.04
    n-hexane 40.09
    ethylene glycol 156.62
    NMP 2459.9
    cyclohexane 60.87
    DMSO 2603.28
    n-butyl acetate 327.59
    n-octanol 84.04
    chloroform 1188.65
    n-propyl acetate 381.19
    acetic acid 1104.99
    dichloromethane 1508.47
    cyclohexanone 1028.91
    propylene glycol 105.7
    isopropyl acetate 343.81
    DMAc 2353.97
    2-ethoxyethanol 617.45
    isopentanol 197.6
    n-heptane 16.59
    ethyl formate 565.65
    1,2-dichloroethane 1171.23
    n-hexanol 122.94
    2-methoxyethanol 923.71
    isobutyl acetate 186.14
    tetrachloromethane 191.32
    n-pentyl acetate 199.02
    transcutol 942.72
    n-heptanol 66.13
    ethylbenzene 207.31
    MIBK 276.57
    2-propoxyethanol 374.29
    tert-butanol 306.41
    MTBE 404.42
    2-butoxyethanol 203.15
    propionic acid 478.94
    o-xylene 259.96
    formic acid 671.13
    diethyl ether 405.53
    m-xylene 211.77
    p-xylene 282.99
    chlorobenzene 629.79
    dimethyl carbonate 460.43
    n-octane 10.09
    formamide 1131.85
    cyclopentanone 1315.92
    2-pentanone 541.36
    anisole 580.65
    cyclopentyl methyl ether 493.54
    gamma-butyrolactone 1632.88
    1-methoxy-2-propanol 492.79
    pyridine 1044.6
    3-pentanone 570.62
    furfural 1902.57
    n-dodecane 9.52
    diethylene glycol 390.72
    diisopropyl ether 113.92
    tert-amyl alcohol 324.38
    acetylacetone 957.92
    n-hexadecane 11.33
    acetophenone 647.12
    methyl propionate 652.19
    isopentyl acetate 268.46
    trichloroethylene 2265.93
    n-nonanol 75.73
    cyclohexanol 278.17
    benzyl alcohol 405.36
    2-ethylhexanol 93.96
    isooctanol 60.56
    dipropyl ether 131.2
    1,2-dichlorobenzene 648.56
    ethyl lactate 208.98
    propylene carbonate 770.87
    n-methylformamide 1189.05
    2-pentanol 150.25
    n-pentane 32.43
    1-propoxy-2-propanol 221.3
    1-methoxy-2-propyl acetate 347.01
    2-(2-methoxypropoxy) propanol 246.56
    mesitylene 132.27
    ε-caprolactone 933.49
    p-cymene 91.87
    epichlorohydrin 1488.16
    1,1,1-trichloroethane 796.53
    2-aminoethanol 212.83
    morpholine-4-carbaldehyde 1880.36
    sulfolane 2148.83
    2,2,4-trimethylpentane 28.04
    2-methyltetrahydrofuran 711.34
    n-hexyl acetate 263.25
    isooctane 13.57
    2-(2-butoxyethoxy)ethanol 280.69
    sec-butyl acetate 240.47
    tert-butyl acetate 372.06
    decalin 46.3
    glycerin 266.01
    diglyme 713.32
    acrylic acid 622.46
    isopropyl myristate 99.28
    n-butyric acid 493.97
    acetyl acetate 566.72
    di(2-ethylhexyl) phthalate 127.97
    ethyl propionate 385.71
    nitromethane 3191.59
    1,2-diethoxyethane 336.24
    benzonitrile 650.55
    trioctyl phosphate 78.46
    1-bromopropane 424.52
    gamma-valerolactone 1899.92
    n-decanol 55.08
    triethyl phosphate 162.0
    4-methyl-2-pentanol 91.99
    propionitrile 529.21
    vinylene carbonate 848.04
    1,1,2-trichlorotrifluoroethane 1124.27
    DMS 415.71
    cumene 129.92
    2-octanol 57.33
    2-hexanone 365.62
    octyl acetate 130.69
    limonene 126.89
    1,2-dimethoxyethane 1132.57
    ethyl orthosilicate 139.11
    tributyl phosphate 121.46
    diacetone alcohol 371.69
    N,N-dimethylaniline 397.48
    acrylonitrile 925.7
    aniline 426.87
    1,3-propanediol 299.53
    bromobenzene 650.51
    dibromomethane 856.9
    1,1,2,2-tetrachloroethane 1510.32
    2-methyl-cyclohexyl acetate 207.29
    tetrabutyl urea 182.43
    diisobutyl methanol 64.75
    2-phenylethanol 236.45
    styrene 305.04
    dioctyl adipate 174.36
    dimethyl sulfate 1023.9
    ethyl butyrate 238.12
    methyl lactate 332.74
    butyl lactate 161.17
    diethyl carbonate 206.82
    propanediol butyl ether 186.33
    triethyl orthoformate 170.46
    p-tert-butyltoluene 85.13
    methyl 4-tert-butylbenzoate 291.8
    morpholine 1043.14
    tert-butylamine 180.74
    n-dodecanol 43.47
    dimethoxymethane 954.7
    ethylene carbonate 649.11
    cyrene 387.3
    2-ethoxyethyl acetate 345.08
    2-ethylhexyl acetate 225.15
    1,2,4-trichlorobenzene 787.13
    4-methylpyridine 1173.21
    dibutyl ether 131.66
    2,6-dimethyl-4-heptanol 64.75
    DEF 1033.32
    dimethyl isosorbide 490.34
    tetrachloroethylene 1016.81
    eugenol 295.63
    triacetin 354.24
    span 80 179.33
    1,4-butanediol 163.58
    1,1-dichloroethane 759.49
    2-methyl-1-pentanol 202.87
    methyl formate 992.5
    2-methyl-1-butanol 210.31
    n-decane 14.69
    butyronitrile 422.19
    3,7-dimethyl-1-octanol 89.73
    1-chlorooctane 69.86
    1-chlorotetradecane 32.28
    n-nonane 13.85
    undecane 11.35
    tert-butylcyclohexane 34.49
    cyclooctane 23.08
    cyclopentanol 313.79
    tetrahydropyran 601.87
    tert-amyl methyl ether 370.82
    2,5,8-trioxanonane 467.18
    1-hexene 130.84
    2-isopropoxyethanol 341.51
    2,2,2-trifluoroethanol 536.57
    methyl butyrate 535.34

    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