Methyl 2-methyl-3-(methylthio)propionate

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  • Identifiers

    CAS number
    80986-28-3

    Molecular formula
    C6H12O2S

    SMILES
    CC(CSC)C(=O)OC

    Safety labels

  • Odor profile

    Fragrance
    Fruity 94.4%
    Tropical 77.15%
    Sulfurous 67.42%
    Green 64.89%
    Sweet 57.27%
    Pineapple 53.69%
    Vegetable 48.23%
    Cheesy 48.07%
    Onion 39.38%
    Ripe 34.76%

     

    Flavor
    Fruity 51.26%
    Sulfurous 40.59%
    Tropical 38.14%
    Onion 36.25%
    Sulfury 34.34%
    Cheese 34.12%
    Cabbage 31.17%
    Ripe 29.16%
    Vegetable 28.4%
    Pineapple 27.85%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.3

    pKa est.
    6.76 (neutral)

    Molecular weight
    148.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    193°C

    Flash point

    • 68.44 ˚C est.

  • Synonyms

    • 80986-28-3
    • Methyl 2-methyl-3-(methylthio)propionate
    • EINECS 279-641-5
    • METHYL 2-METHYL-3-(METHYLSULFANYL)PROPANOATE
    • SCHEMBL11273542
    • DTXSID301001678
    • methyl-3-methylthio-2-methylpropanoate
    • NS00060470
    • 80986-28-3

  • Applications

    Methyl 2-methyl-3-(methylthio)propionate is used as an intermediate in fragrance and flavor chemistry, with the methylthio substituent contributing sulfur-containing odor characteristics that make it a useful building block for sulfur-bearing aroma compounds. It serves as a precursor for synthesizing fragrance and flavor molecules and is used in formulation development for both perfumery and taste applications. In cosmetics and personal care, it may be employed as a fragrance ingredient or scent precursor within limited formulations and subject to local regulatory limits. In industrial manufacturing, it can function as an intermediate in the synthesis of specialized esters or as a reactive building block for polymers and coatings. Given its ester structure and thioether group, formulation scientists may evaluate it as a processing solvent or aid under appropriate regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1000.19
    methanol 1486.91
    isopropanol 581.31
    water 6.32
    ethyl acetate 293.38
    n-propanol 611.42
    acetone 481.17
    n-butanol 558.66
    acetonitrile 648.63
    DMF 639.32
    toluene 294.16
    isobutanol 400.35
    1,4-dioxane 1057.1
    methyl acetate 383.92
    THF 840.74
    2-butanone 414.05
    n-pentanol 489.28
    sec-butanol 491.41
    n-hexane 50.77
    ethylene glycol 209.32
    NMP 565.9
    cyclohexane 134.56
    DMSO 705.39
    n-butyl acetate 355.9
    n-octanol 240.64
    chloroform 1711.42
    n-propyl acetate 315.81
    acetic acid 848.52
    dichloromethane 1403.55
    cyclohexanone 707.85
    propylene glycol 201.07
    isopropyl acetate 169.93
    DMAc 493.45
    2-ethoxyethanol 665.56
    isopentanol 400.37
    n-heptane 53.36
    ethyl formate 407.1
    1,2-dichloroethane 625.13
    n-hexanol 381.52
    2-methoxyethanol 843.64
    isobutyl acetate 185.14
    tetrachloromethane 312.22
    n-pentyl acetate 272.97
    transcutol 1117.0
    n-heptanol 229.06
    ethylbenzene 189.42
    MIBK 185.08
    2-propoxyethanol 524.78
    tert-butanol 562.15
    MTBE 343.0
    2-butoxyethanol 388.19
    propionic acid 410.52
    o-xylene 189.45
    formic acid 477.03
    diethyl ether 340.65
    m-xylene 173.97
    p-xylene 255.98
    chlorobenzene 424.58
    dimethyl carbonate 90.66
    n-octane 27.25
    formamide 572.04
    cyclopentanone 581.16
    2-pentanone 298.41
    anisole 362.91
    cyclopentyl methyl ether 352.0
    gamma-butyrolactone 597.51
    1-methoxy-2-propanol 442.92
    pyridine 888.63
    3-pentanone 201.53
    furfural 901.68
    n-dodecane 24.5
    diethylene glycol 398.57
    diisopropyl ether 90.03
    tert-amyl alcohol 454.99
    acetylacetone 274.06
    n-hexadecane 27.97
    acetophenone 343.2
    methyl propionate 202.74
    isopentyl acetate 296.65
    trichloroethylene 1304.99
    n-nonanol 204.41
    cyclohexanol 502.13
    benzyl alcohol 401.44
    2-ethylhexanol 251.89
    isooctanol 193.11
    dipropyl ether 214.08
    1,2-dichlorobenzene 393.92
    ethyl lactate 142.9
    propylene carbonate 374.38
    n-methylformamide 512.73
    2-pentanol 296.6
    n-pentane 60.1
    1-propoxy-2-propanol 362.43
    1-methoxy-2-propyl acetate 234.3
    2-(2-methoxypropoxy) propanol 282.61
    mesitylene 114.46
    ε-caprolactone 591.51
    p-cymene 129.66
    epichlorohydrin 756.93
    1,1,1-trichloroethane 656.14
    2-aminoethanol 395.0
    morpholine-4-carbaldehyde 785.58
    sulfolane 624.33
    2,2,4-trimethylpentane 32.19
    2-methyltetrahydrofuran 662.06
    n-hexyl acetate 335.37
    isooctane 22.64
    2-(2-butoxyethoxy)ethanol 421.32
    sec-butyl acetate 182.17
    tert-butyl acetate 205.84
    decalin 55.13
    glycerin 260.71
    diglyme 828.37
    acrylic acid 403.37
    isopropyl myristate 127.07
    n-butyric acid 526.19
    acetyl acetate 197.52
    di(2-ethylhexyl) phthalate 142.58
    ethyl propionate 197.93
    nitromethane 867.56
    1,2-diethoxyethane 424.89
    benzonitrile 630.56
    trioctyl phosphate 106.29
    1-bromopropane 382.18
    gamma-valerolactone 913.94
    n-decanol 143.08
    triethyl phosphate 121.51
    4-methyl-2-pentanol 160.43
    propionitrile 440.86
    vinylene carbonate 457.57
    1,1,2-trichlorotrifluoroethane 631.6
    DMS 175.28
    cumene 128.26
    2-octanol 172.53
    2-hexanone 354.15
    octyl acetate 169.96
    limonene 187.87
    1,2-dimethoxyethane 849.68
    ethyl orthosilicate 131.39
    tributyl phosphate 123.13
    diacetone alcohol 261.85
    N,N-dimethylaniline 240.9
    acrylonitrile 558.04
    aniline 386.59
    1,3-propanediol 539.84
    bromobenzene 428.96
    dibromomethane 899.95
    1,1,2,2-tetrachloroethane 962.51
    2-methyl-cyclohexyl acetate 230.1
    tetrabutyl urea 165.92
    diisobutyl methanol 135.69
    2-phenylethanol 334.98
    styrene 252.87
    dioctyl adipate 187.46
    dimethyl sulfate 131.28
    ethyl butyrate 253.04
    methyl lactate 129.83
    butyl lactate 206.66
    diethyl carbonate 180.45
    propanediol butyl ether 319.18
    triethyl orthoformate 185.41
    p-tert-butyltoluene 112.66
    methyl 4-tert-butylbenzoate 249.23
    morpholine 1105.59
    tert-butylamine 379.13
    n-dodecanol 107.03
    dimethoxymethane 333.59
    ethylene carbonate 338.11
    cyrene 283.86
    2-ethoxyethyl acetate 325.78
    2-ethylhexyl acetate 244.36
    1,2,4-trichlorobenzene 453.74
    4-methylpyridine 764.61
    dibutyl ether 238.79
    2,6-dimethyl-4-heptanol 135.69
    DEF 354.8
    dimethyl isosorbide 424.49
    tetrachloroethylene 724.71
    eugenol 297.99
    triacetin 270.54
    span 80 281.67
    1,4-butanediol 280.03
    1,1-dichloroethane 647.06
    2-methyl-1-pentanol 390.89
    methyl formate 356.99
    2-methyl-1-butanol 375.63
    n-decane 41.5
    butyronitrile 563.27
    3,7-dimethyl-1-octanol 208.8
    1-chlorooctane 157.16
    1-chlorotetradecane 60.39
    n-nonane 40.04
    undecane 30.5
    tert-butylcyclohexane 50.3
    cyclooctane 37.24
    cyclopentanol 471.1
    tetrahydropyran 825.58
    tert-amyl methyl ether 246.5
    2,5,8-trioxanonane 520.79
    1-hexene 200.4
    2-isopropoxyethanol 399.9
    2,2,2-trifluoroethanol 250.25
    methyl butyrate 337.57

    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