Ethyl 3-mercapto-2-methylbutanoate

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  • Identifiers

    CAS number
    888021-82-7

    Molecular formula
    C7H14O2S

    SMILES
    CCOC(=O)C(C)C(C)S

  • Odor profile

    Fragrance
    Fruity 91.47%
    Tropical 67.15%
    Sulfurous 62.77%
    Grape 40.47%
    Sweet 34.09%
    Black currant 33.03%
    Meaty 32.96%
    Onion 30.17%
    Roasted 28.83%
    Cheesy 28.57%

     

    Flavor
    Fruity 81.61%
    Tropical 42.69%
    Berry 33.7%
    Pineapple 29.41%
    Ripe 27.97%
    Sulfury 26.7%
    Grape 25.94%
    Cheese 24.3%
    Sulfurous 22.86%
    Overripe fruit 21.51%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    6.74 (neutral)

    Molecular weight
    162.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    190°C

    Flash point

    • 65.91 ˚C est.

    Solubility expt.

    • Practically insoluble or insoluble in water; soluble in fats and oils
    • Soluble (in ethanol)

  • Synonyms

    • Ethyl 3-mercapto-2-methylbutanoate
    • UNII-VH5CF6RF6Q
    • VH5CF6RF6Q
    • Ethyl 2-methyl-3-sulfanylbutanoate
    • Butanoic acid, 3-mercapto-2-methyl-, ethyl ester
    • 888021-82-7
    • Ethyl 3-mercapto-2-methylbutanoate, (+/-)-
    • ethyl 3-mercapto-2-methylbutyrate
    • (+/-)-Ethyl 3-mercapto-2-methylbutanoate [FIFH]
    • DTXSID70889228
    • (+-)-Ethyl 3-mercapto-2-methylbutanoate
    • (+/-)-Ethyl 3-mercapto-2-methylbutanoate
    • (+/-)-ETHYL 3-MERCAPTO-2-METHYLBUTANOATE [FHFI]
    • (+/-)-Ethyl 3-mercapto-2-methylbutanoate (FIFH)
    • SCHEMBL819368
    • DTXCID701028492
    • Q27291834

  • Applications

    Ethyl 3-mercapto-2-methylbutanoate, CAS number: 888021-82-7, is primarily used in fragrance and flavor applications as a sulfur-containing odorant; in perfumery it contributes a distinctive sulfurous note and serves as a fragrance ingredient; in flavor formulations it may provide unique notes in confectionery and beverages; in cosmetics and personal care it is employed as a fragrance component in products such as creams, lotions, and soaps; in household products like detergents, cleaners, and air fresheners it functions as an odorant additive; in industrial manufacturing it is often processed as an intermediate for synthesis of more complex sulfur-containing aroma compounds. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 699.96
    methanol 855.0
    isopropanol 690.8
    water 11.9
    ethyl acetate 256.47
    n-propanol 562.77
    acetone 611.16
    n-butanol 447.51
    acetonitrile 626.39
    DMF 829.41
    toluene 210.84
    isobutanol 418.51
    1,4-dioxane 865.59
    methyl acetate 402.92
    THF 790.87
    2-butanone 461.3
    n-pentanol 392.93
    sec-butanol 605.87
    n-hexane 50.02
    ethylene glycol 177.21
    NMP 781.31
    cyclohexane 100.15
    DMSO 698.39
    n-butyl acetate 262.91
    n-octanol 270.92
    chloroform 1787.43
    n-propyl acetate 253.94
    acetic acid 753.58
    dichloromethane 1398.09
    cyclohexanone 709.52
    propylene glycol 254.94
    isopropyl acetate 177.56
    DMAc 621.36
    2-ethoxyethanol 432.41
    isopentanol 344.66
    n-heptane 33.7
    ethyl formate 294.97
    1,2-dichloroethane 591.63
    n-hexanol 333.35
    2-methoxyethanol 631.58
    isobutyl acetate 169.39
    tetrachloromethane 263.4
    n-pentyl acetate 234.57
    transcutol 749.51
    n-heptanol 211.44
    ethylbenzene 166.47
    MIBK 197.79
    2-propoxyethanol 408.68
    tert-butanol 679.84
    MTBE 360.25
    2-butoxyethanol 297.07
    propionic acid 470.03
    o-xylene 188.21
    formic acid 243.69
    diethyl ether 268.31
    m-xylene 154.05
    p-xylene 277.61
    chlorobenzene 396.25
    dimethyl carbonate 103.7
    n-octane 24.98
    formamide 317.11
    cyclopentanone 761.21
    2-pentanone 293.54
    anisole 310.22
    cyclopentyl methyl ether 291.31
    gamma-butyrolactone 786.6
    1-methoxy-2-propanol 423.1
    pyridine 663.29
    3-pentanone 239.79
    furfural 742.7
    n-dodecane 26.57
    diethylene glycol 344.66
    diisopropyl ether 95.5
    tert-amyl alcohol 540.28
    acetylacetone 332.49
    n-hexadecane 29.63
    acetophenone 319.38
    methyl propionate 211.5
    isopentyl acetate 242.93
    trichloroethylene 1317.47
    n-nonanol 219.13
    cyclohexanol 477.03
    benzyl alcohol 327.3
    2-ethylhexanol 203.17
    isooctanol 176.53
    dipropyl ether 135.63
    1,2-dichlorobenzene 357.88
    ethyl lactate 155.24
    propylene carbonate 421.78
    n-methylformamide 430.5
    2-pentanol 308.94
    n-pentane 50.67
    1-propoxy-2-propanol 294.06
    1-methoxy-2-propyl acetate 212.22
    2-(2-methoxypropoxy) propanol 267.97
    mesitylene 109.81
    ε-caprolactone 538.4
    p-cymene 116.66
    epichlorohydrin 701.48
    1,1,1-trichloroethane 715.46
    2-aminoethanol 329.68
    morpholine-4-carbaldehyde 689.46
    sulfolane 837.59
    2,2,4-trimethylpentane 39.2
    2-methyltetrahydrofuran 593.25
    n-hexyl acetate 356.84
    isooctane 26.9
    2-(2-butoxyethoxy)ethanol 339.61
    sec-butyl acetate 169.79
    tert-butyl acetate 223.21
    decalin 52.34
    glycerin 302.18
    diglyme 568.4
    acrylic acid 438.05
    isopropyl myristate 137.06
    n-butyric acid 442.88
    acetyl acetate 205.36
    di(2-ethylhexyl) phthalate 144.62
    ethyl propionate 188.25
    nitromethane 883.53
    1,2-diethoxyethane 259.07
    benzonitrile 468.06
    trioctyl phosphate 116.46
    1-bromopropane 358.92
    gamma-valerolactone 846.94
    n-decanol 158.33
    triethyl phosphate 116.97
    4-methyl-2-pentanol 171.01
    propionitrile 415.15
    vinylene carbonate 428.92
    1,1,2-trichlorotrifluoroethane 568.78
    DMS 211.55
    cumene 130.2
    2-octanol 196.63
    2-hexanone 315.37
    octyl acetate 177.88
    limonene 160.43
    1,2-dimethoxyethane 632.55
    ethyl orthosilicate 108.27
    tributyl phosphate 125.36
    diacetone alcohol 292.28
    N,N-dimethylaniline 217.78
    acrylonitrile 537.8
    aniline 289.72
    1,3-propanediol 430.67
    bromobenzene 396.93
    dibromomethane 854.91
    1,1,2,2-tetrachloroethane 1026.49
    2-methyl-cyclohexyl acetate 206.77
    tetrabutyl urea 158.3
    diisobutyl methanol 117.39
    2-phenylethanol 270.84
    styrene 210.73
    dioctyl adipate 184.8
    dimethyl sulfate 193.08
    ethyl butyrate 195.61
    methyl lactate 161.72
    butyl lactate 190.12
    diethyl carbonate 149.95
    propanediol butyl ether 345.93
    triethyl orthoformate 142.45
    p-tert-butyltoluene 109.26
    methyl 4-tert-butylbenzoate 263.05
    morpholine 811.22
    tert-butylamine 416.56
    n-dodecanol 119.3
    dimethoxymethane 294.53
    ethylene carbonate 316.47
    cyrene 307.17
    2-ethoxyethyl acetate 246.81
    2-ethylhexyl acetate 187.51
    1,2,4-trichlorobenzene 479.52
    4-methylpyridine 608.07
    dibutyl ether 195.12
    2,6-dimethyl-4-heptanol 117.39
    DEF 338.07
    dimethyl isosorbide 378.9
    tetrachloroethylene 640.11
    eugenol 274.68
    triacetin 295.16
    span 80 274.4
    1,4-butanediol 243.31
    1,1-dichloroethane 737.93
    2-methyl-1-pentanol 349.82
    methyl formate 349.67
    2-methyl-1-butanol 356.74
    n-decane 42.07
    butyronitrile 400.24
    3,7-dimethyl-1-octanol 209.98
    1-chlorooctane 159.6
    1-chlorotetradecane 65.45
    n-nonane 42.14
    undecane 32.25
    tert-butylcyclohexane 50.28
    cyclooctane 27.01
    cyclopentanol 550.14
    tetrahydropyran 636.67
    tert-amyl methyl ether 252.32
    2,5,8-trioxanonane 406.75
    1-hexene 192.3
    2-isopropoxyethanol 307.22
    2,2,2-trifluoroethanol 236.32
    methyl butyrate 286.54

    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