Methyl 2-(methylsulfanyl)propanoate

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  • Identifiers

    CAS number
    61366-76-5

    Molecular formula
    C5H10O2S

    SMILES
    CC(C(=O)OC)SC

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 93.27%
    Tropical 77.55%
    Sulfurous 75.01%
    Green 60.49%
    Sweet 51.69%
    Vegetable 50.13%
    Cheesy 49.7%
    Pineapple 44.48%
    Onion 43.14%
    Meaty 38.18%

     

    Flavor
    Fruity 78.63%
    Tropical 38.09%
    Sulfury 33.95%
    Cabbage 32.49%
    Berry 31.9%
    Cheese 31.33%
    Meaty 31.28%
    Onion 30.25%
    Cooked 29.66%
    Floral 29.35%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    6.58 (neutral)

    Molecular weight
    134.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    172°C

    Flash point

    • 49.1 ˚C est.

  • Synonyms

    • 61366-76-5
    • Methyl 2-(methylsulfanyl)propanoate
    • RefChem:813745
    • 696-657-1
    • methyl 2-(methylthio)propionate
    • 33178-98-2
    • methyl 2-methylsulfanylpropanoate
    • MFCD02683079
    • METHYL 2-(METHYLMERCAPTO)PROPIONATE
    • methyl 2-(methyl thio) propionate
    • methyl 2-(methylthio)propanoate
    • METHYL2-(METHYLTHIO)PROPIONATE
    • dimethyl sulphoniopropionate
    • Propanoic acid, 2-(methylthio)-, methyl ester
    • SCHEMBL1171502
    • SCHEMBL27672502
    • DTXSID40338319
    • QMPSBIWJVUCDKV-UHFFFAOYSA-N
    • AKOS009158238
    • Methyl 2-(methylsulfanyl)propanoate #
    • FM35564
    • AS-60007
    • CS-0272270
    • 2-METHYLTHIOPROPIONIC ACID METHYL ESTER
    • EN300-127509
    • Z821313006
    • 33178-98-2

  • Applications

    Methyl 2-(methylsulfanyl)propanoate (CAS 61366-76-5) is an alpha-thioether ester bearing a methylsulfanyl group (-S-CH3) that can serve as a versatile building block in organic synthesis; in practice it is used as a precursor to sulfur-containing thioether derivatives and related compounds. Its applications include acting as an intermediate for sulfur-containing fragrance materials in the flavor and perfumery industries, as a starting material in the synthesis of pharmaceutical and agrochemical candidates, and, to some extent, in cosmetics and personal care as a source for fragrance-related compounds, with adherence to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1094.65
    methanol 1579.93
    isopropanol 781.03
    water 57.3
    ethyl acetate 476.35
    n-propanol 773.95
    acetone 861.32
    n-butanol 586.21
    acetonitrile 890.83
    DMF 965.79
    toluene 234.25
    isobutanol 553.83
    1,4-dioxane 1171.71
    methyl acetate 622.88
    THF 1042.91
    2-butanone 664.84
    n-pentanol 486.63
    sec-butanol 694.22
    n-hexane 63.63
    ethylene glycol 427.38
    NMP 1034.05
    cyclohexane 92.75
    DMSO 1000.09
    n-butyl acetate 330.28
    n-octanol 301.31
    chloroform 1869.22
    n-propyl acetate 382.33
    acetic acid 1446.26
    dichloromethane 1469.32
    cyclohexanone 901.99
    propylene glycol 383.58
    isopropyl acetate 299.07
    DMAc 685.45
    2-ethoxyethanol 846.57
    isopentanol 452.46
    n-heptane 43.67
    ethyl formate 474.36
    1,2-dichloroethane 833.2
    n-hexanol 373.81
    2-methoxyethanol 1122.33
    isobutyl acetate 232.74
    tetrachloromethane 401.59
    n-pentyl acetate 331.66
    transcutol 1279.08
    n-heptanol 262.3
    ethylbenzene 175.29
    MIBK 320.02
    2-propoxyethanol 656.92
    tert-butanol 844.19
    MTBE 506.22
    2-butoxyethanol 494.7
    propionic acid 772.89
    o-xylene 215.86
    formic acid 821.27
    diethyl ether 474.87
    m-xylene 199.34
    p-xylene 245.31
    chlorobenzene 436.79
    dimethyl carbonate 162.05
    n-octane 27.64
    formamide 866.42
    cyclopentanone 1002.76
    2-pentanone 480.45
    anisole 402.43
    cyclopentyl methyl ether 516.18
    gamma-butyrolactone 1167.06
    1-methoxy-2-propanol 712.72
    pyridine 729.65
    3-pentanone 366.7
    furfural 1084.91
    n-dodecane 23.72
    diethylene glycol 598.69
    diisopropyl ether 161.9
    tert-amyl alcohol 694.58
    acetylacetone 540.59
    n-hexadecane 26.6
    acetophenone 386.27
    methyl propionate 379.12
    isopentyl acetate 291.02
    trichloroethylene 1808.52
    n-nonanol 234.21
    cyclohexanol 585.07
    benzyl alcohol 390.26
    2-ethylhexanol 221.84
    isooctanol 219.86
    dipropyl ether 205.48
    1,2-dichlorobenzene 466.81
    ethyl lactate 220.12
    propylene carbonate 565.17
    n-methylformamide 763.72
    2-pentanol 431.79
    n-pentane 63.94
    1-propoxy-2-propanol 410.69
    1-methoxy-2-propyl acetate 315.06
    2-(2-methoxypropoxy) propanol 340.0
    mesitylene 143.21
    ε-caprolactone 787.75
    p-cymene 122.24
    epichlorohydrin 1087.77
    1,1,1-trichloroethane 885.32
    2-aminoethanol 635.0
    morpholine-4-carbaldehyde 1012.46
    sulfolane 1307.42
    2,2,4-trimethylpentane 51.71
    2-methyltetrahydrofuran 847.04
    n-hexyl acetate 454.29
    isooctane 36.0
    2-(2-butoxyethoxy)ethanol 489.36
    sec-butyl acetate 245.08
    tert-butyl acetate 383.81
    decalin 58.14
    glycerin 536.66
    diglyme 886.63
    acrylic acid 716.11
    isopropyl myristate 143.33
    n-butyric acid 769.93
    acetyl acetate 322.88
    di(2-ethylhexyl) phthalate 150.7
    ethyl propionate 281.31
    nitromethane 1747.52
    1,2-diethoxyethane 403.41
    benzonitrile 559.23
    trioctyl phosphate 120.88
    1-bromopropane 428.31
    gamma-valerolactone 1228.88
    n-decanol 160.11
    triethyl phosphate 139.72
    4-methyl-2-pentanol 238.07
    propionitrile 568.2
    vinylene carbonate 575.55
    1,1,2-trichlorotrifluoroethane 960.87
    DMS 288.83
    cumene 142.47
    2-octanol 229.63
    2-hexanone 386.78
    octyl acetate 197.66
    limonene 175.77
    1,2-dimethoxyethane 878.61
    ethyl orthosilicate 138.6
    tributyl phosphate 137.97
    diacetone alcohol 475.09
    N,N-dimethylaniline 295.36
    acrylonitrile 764.9
    aniline 416.15
    1,3-propanediol 744.25
    bromobenzene 400.72
    dibromomethane 923.84
    1,1,2,2-tetrachloroethane 1335.64
    2-methyl-cyclohexyl acetate 247.35
    tetrabutyl urea 173.02
    diisobutyl methanol 141.51
    2-phenylethanol 334.99
    styrene 213.71
    dioctyl adipate 207.17
    dimethyl sulfate 303.56
    ethyl butyrate 248.94
    methyl lactate 262.53
    butyl lactate 258.2
    diethyl carbonate 167.75
    propanediol butyl ether 459.95
    triethyl orthoformate 181.75
    p-tert-butyltoluene 118.75
    methyl 4-tert-butylbenzoate 337.42
    morpholine 1134.36
    tert-butylamine 506.81
    n-dodecanol 117.49
    dimethoxymethane 486.22
    ethylene carbonate 445.01
    cyrene 381.98
    2-ethoxyethyl acetate 398.67
    2-ethylhexyl acetate 233.61
    1,2,4-trichlorobenzene 578.03
    4-methylpyridine 740.32
    dibutyl ether 211.3
    2,6-dimethyl-4-heptanol 141.51
    DEF 526.86
    dimethyl isosorbide 505.03
    tetrachloroethylene 1098.24
    eugenol 370.26
    triacetin 361.78
    span 80 317.45
    1,4-butanediol 414.36
    1,1-dichloroethane 868.21
    2-methyl-1-pentanol 399.09
    methyl formate 568.43
    2-methyl-1-butanol 473.1
    n-decane 41.94
    butyronitrile 558.65
    3,7-dimethyl-1-octanol 228.9
    1-chlorooctane 173.39
    1-chlorotetradecane 63.58
    n-nonane 41.78
    undecane 30.12
    tert-butylcyclohexane 63.26
    cyclooctane 33.63
    cyclopentanol 645.25
    tetrahydropyran 785.42
    tert-amyl methyl ether 403.03
    2,5,8-trioxanonane 528.66
    1-hexene 210.21
    2-isopropoxyethanol 551.28
    2,2,2-trifluoroethanol 528.67
    methyl butyrate 420.86

    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