Ethyl 3-mercapto-2-methylpropanoate

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  • Identifiers

    CAS number
    80750-11-4

    Molecular formula
    C6H12O2S

    SMILES
    CCOC(=O)C(C)CS

  • Odor profile

    Fragrance
    Fruity 96.07%
    Tropical 79.19%
    Sulfurous 69.87%
    Pineapple 44.31%
    Grape 41.31%
    Cheesy 41.06%
    Ripe 39.16%
    Green 36.51%
    Sweet 36.17%
    Onion 30.86%

     

    Flavor
    Fruity 79.55%
    Tropical 42.09%
    Pineapple 40.77%
    Sweet 37.94%
    Berry 34.95%
    Cheese 33.44%
    Ripe 30.56%
    Grape 30.18%
    Sulfury 28.15%
    Fatty 25.95%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.3

    pKa est.
    7.32 (neutral)

    Molecular weight
    148.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    187°C

    Flash point

    • 62.09 ˚C est.

  • Synonyms

    • ethyl 3-mercapto-2-methylpropanoate
    • 80750-11-4
    • SCHEMBL818188
    • LYHVMRGYESPMHE-UHFFFAOYSA-N
    • AKOS010986002
    • DA-21180

  • Applications

    Ethyl 3-mercapto-2-methylpropanoate (CAS 80750-11-4) is a sulfur-containing ester primarily used as a fragrance ingredient and odorant precursor in the fragrance industry; it is also employed as a building block or intermediate in the synthesis of sulfur-containing aroma compounds and may be used in flavor applications as an aroma-active intermediate; in cosmetics and personal care, it can serve as a fragrance component with formulation constraints; in household products and cleaners, it may be added to impart or stabilize odor; in industrial manufacturing it serves as a reactive building block for the synthesis of specialty sulfur-containing compounds, including thioesters and related derivatives; it may be used in coatings and inks as an odorant or formulation-dependent additive.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 773.44
    methanol 1227.59
    isopropanol 594.46
    water 15.42
    ethyl acetate 355.33
    n-propanol 540.42
    acetone 899.77
    n-butanol 448.57
    acetonitrile 986.25
    DMF 1168.95
    toluene 231.51
    isobutanol 399.57
    1,4-dioxane 846.31
    methyl acetate 551.74
    THF 778.63
    2-butanone 597.1
    n-pentanol 452.38
    sec-butanol 517.6
    n-hexane 67.98
    ethylene glycol 235.02
    NMP 992.43
    cyclohexane 106.26
    DMSO 1107.41
    n-butyl acetate 327.44
    n-octanol 284.44
    chloroform 1946.99
    n-propyl acetate 368.47
    acetic acid 976.1
    dichloromethane 1957.67
    cyclohexanone 784.74
    propylene glycol 230.31
    isopropyl acetate 227.39
    DMAc 903.52
    2-ethoxyethanol 603.67
    isopentanol 352.48
    n-heptane 46.38
    ethyl formate 415.29
    1,2-dichloroethane 891.1
    n-hexanol 316.9
    2-methoxyethanol 783.57
    isobutyl acetate 224.65
    tetrachloromethane 305.91
    n-pentyl acetate 299.31
    transcutol 987.99
    n-heptanol 214.79
    ethylbenzene 198.62
    MIBK 245.87
    2-propoxyethanol 468.37
    tert-butanol 582.22
    MTBE 388.91
    2-butoxyethanol 359.45
    propionic acid 543.65
    o-xylene 219.4
    formic acid 383.14
    diethyl ether 333.47
    m-xylene 178.19
    p-xylene 317.46
    chlorobenzene 489.72
    dimethyl carbonate 150.96
    n-octane 32.3
    formamide 500.2
    cyclopentanone 877.85
    2-pentanone 397.79
    anisole 392.53
    cyclopentyl methyl ether 308.84
    gamma-butyrolactone 918.86
    1-methoxy-2-propanol 480.28
    pyridine 828.25
    3-pentanone 328.7
    furfural 994.57
    n-dodecane 33.32
    diethylene glycol 413.38
    diisopropyl ether 113.48
    tert-amyl alcohol 487.21
    acetylacetone 464.48
    n-hexadecane 37.06
    acetophenone 439.19
    methyl propionate 300.35
    isopentyl acetate 272.42
    trichloroethylene 1788.38
    n-nonanol 225.09
    cyclohexanol 421.88
    benzyl alcohol 387.92
    2-ethylhexanol 205.6
    isooctanol 183.83
    dipropyl ether 191.18
    1,2-dichlorobenzene 477.1
    ethyl lactate 192.43
    propylene carbonate 478.64
    n-methylformamide 640.21
    2-pentanol 291.97
    n-pentane 66.01
    1-propoxy-2-propanol 321.21
    1-methoxy-2-propyl acetate 239.0
    2-(2-methoxypropoxy) propanol 314.04
    mesitylene 129.93
    ε-caprolactone 612.38
    p-cymene 136.88
    epichlorohydrin 919.01
    1,1,1-trichloroethane 819.52
    2-aminoethanol 354.65
    morpholine-4-carbaldehyde 882.17
    sulfolane 1038.34
    2,2,4-trimethylpentane 45.53
    2-methyltetrahydrofuran 603.39
    n-hexyl acetate 425.97
    isooctane 30.58
    2-(2-butoxyethoxy)ethanol 415.11
    sec-butyl acetate 221.57
    tert-butyl acetate 264.22
    decalin 60.49
    glycerin 318.71
    diglyme 781.28
    acrylic acid 578.52
    isopropyl myristate 160.89
    n-butyric acid 519.29
    acetyl acetate 282.96
    di(2-ethylhexyl) phthalate 160.9
    ethyl propionate 273.59
    nitromethane 1334.19
    1,2-diethoxyethane 371.06
    benzonitrile 626.3
    trioctyl phosphate 129.09
    1-bromopropane 473.63
    gamma-valerolactone 989.52
    n-decanol 161.82
    triethyl phosphate 138.5
    4-methyl-2-pentanol 167.35
    propionitrile 566.12
    vinylene carbonate 538.84
    1,1,2-trichlorotrifluoroethane 714.13
    DMS 279.91
    cumene 149.26
    2-octanol 194.58
    2-hexanone 416.51
    octyl acetate 206.25
    limonene 188.17
    1,2-dimethoxyethane 900.71
    ethyl orthosilicate 132.02
    tributyl phosphate 149.19
    diacetone alcohol 301.76
    N,N-dimethylaniline 280.96
    acrylonitrile 822.33
    aniline 333.4
    1,3-propanediol 464.97
    bromobenzene 515.85
    dibromomethane 1130.05
    1,1,2,2-tetrachloroethane 1221.02
    2-methyl-cyclohexyl acetate 230.12
    tetrabutyl urea 205.49
    diisobutyl methanol 122.37
    2-phenylethanol 289.81
    styrene 272.26
    dioctyl adipate 222.07
    dimethyl sulfate 280.93
    ethyl butyrate 260.19
    methyl lactate 206.11
    butyl lactate 226.67
    diethyl carbonate 191.56
    propanediol butyl ether 368.49
    triethyl orthoformate 171.43
    p-tert-butyltoluene 122.11
    methyl 4-tert-butylbenzoate 312.73
    morpholine 797.06
    tert-butylamine 389.82
    n-dodecanol 123.21
    dimethoxymethane 444.89
    ethylene carbonate 388.34
    cyrene 324.83
    2-ethoxyethyl acetate 334.22
    2-ethylhexyl acetate 216.84
    1,2,4-trichlorobenzene 575.99
    4-methylpyridine 765.9
    dibutyl ether 252.85
    2,6-dimethyl-4-heptanol 122.37
    DEF 492.57
    dimethyl isosorbide 420.35
    tetrachloroethylene 844.66
    eugenol 342.28
    triacetin 372.78
    span 80 290.29
    1,4-butanediol 301.61
    1,1-dichloroethane 902.16
    2-methyl-1-pentanol 361.87
    methyl formate 514.9
    2-methyl-1-butanol 360.22
    n-decane 52.37
    butyronitrile 529.63
    3,7-dimethyl-1-octanol 223.85
    1-chlorooctane 194.51
    1-chlorotetradecane 77.99
    n-nonane 51.34
    undecane 40.29
    tert-butylcyclohexane 58.32
    cyclooctane 32.13
    cyclopentanol 495.2
    tetrahydropyran 587.32
    tert-amyl methyl ether 284.11
    2,5,8-trioxanonane 516.56
    1-hexene 237.49
    2-isopropoxyethanol 386.14
    2,2,2-trifluoroethanol 309.25
    methyl butyrate 427.79

    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