Ethyl 3-(methylthio)butyrate

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  • Identifiers

    CAS number
    233665-96-8

    Molecular formula
    C7H14O2S

    SMILES
    CCOC(=O)CC(C)SC

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 80.93%
    Sulfurous 69.89%
    Tropical 65.8%
    Sweet 54.78%
    Cheesy 49.38%
    Pineapple 48.38%
    Green 39.01%
    Vegetable 37.52%
    Onion 36.96%
    Ripe 34.46%

     

    Flavor
    Fruity 77.96%
    Tropical 51.82%
    Pineapple 49.98%
    Sulfury 49.62%
    Green 37.71%
    Ripe 37.12%
    Sulfurous 36.22%
    Vegetable 35.25%
    Tomato 32.93%
    Cheese 32.82%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    7.46 (neutral)

    Molecular weight
    162.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    200°C

    Flash point

    • 70.27 ˚C est.

    Solubility expt.

    • very slightly soluble in water; soluble in alcohols and oils

  • Synonyms

    • K3KKZ020B3
    • ethyl 3-(methylsulfanyl)butanoate
    • UNII-K3KKZ020B3
    • ethyl 3-(methylthio)butyrate
    • 233665-96-8
    • Ethyl 3-methylsulfanylbutanoate
    • Ethyl 3-(methylthio)butanoate
    • Tropical 3-thiobutyrate
    • FEMA No. 3836
    • Butanoic acid, 3-(methylthio)-, ethyl ester
    • Ethyl 3-(methylthio)butyrate [FIFH]
    • ETHYL 3-(METHYLTHIO)BUTYRATE [FHFI]
    • Ethyl 3-(methylthio)butyrate (FIFH)
    • Ethyl3-(methylthio)butanoate
    • ethyl 3-methylsulanylbutanoate
    • SCHEMBL1131553
    • FEMA 3836
    • DTXSID20946037
    • CHEBI:168753
    • OBOGJNGOEGQVPL-UHFFFAOYSA-N
    • AKOS010983681
    • DB-264952
    • Q27281905

  • Applications

    Ethyl 3-(methylthio)butyrate is primarily used as an aroma/flavor ingredient and as an intermediate in the synthesis of sulfur-containing fragrance compounds. In perfumery, it can contribute distinctive sulfurous, savory or fruity notes and serves as a building block for more complex fragrance blends. In flavor applications, it may be used to support savory or onion-like flavor profiles, often in conjunction with other sulfur-containing esters. In cosmetics/personal care, it is employed as a fragrance ingredient within formulations, subject to regulatory limits. In household products and cleaning products, it functions as an odorant/fragrance component to impart or refresh scents. In industrial manufacturing, it is used as an intermediate for the synthesis of other sulfur-containing esters and related compounds, underpinning downstream aroma and flavor ingredient supply chains.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1309.29
    methanol 1668.47
    isopropanol 1131.7
    water 5.97
    ethyl acetate 479.96
    n-propanol 954.09
    acetone 995.91
    n-butanol 776.51
    acetonitrile 881.51
    DMF 1302.4
    toluene 493.26
    isobutanol 669.3
    1,4-dioxane 1759.41
    methyl acetate 561.36
    THF 1675.6
    2-butanone 654.68
    n-pentanol 555.5
    sec-butanol 852.25
    n-hexane 97.37
    ethylene glycol 283.68
    NMP 999.34
    cyclohexane 348.96
    DMSO 1197.64
    n-butyl acetate 390.61
    n-octanol 333.91
    chloroform 2969.5
    n-propyl acetate 316.4
    acetic acid 1244.45
    dichloromethane 1838.57
    cyclohexanone 1251.82
    propylene glycol 482.08
    isopropyl acetate 266.56
    DMAc 861.3
    2-ethoxyethanol 609.96
    isopentanol 531.99
    n-heptane 70.49
    ethyl formate 447.67
    1,2-dichloroethane 877.07
    n-hexanol 567.81
    2-methoxyethanol 1102.85
    isobutyl acetate 209.35
    tetrachloromethane 387.59
    n-pentyl acetate 304.89
    transcutol 1358.6
    n-heptanol 258.86
    ethylbenzene 249.51
    MIBK 268.17
    2-propoxyethanol 701.62
    tert-butanol 1047.57
    MTBE 523.45
    2-butoxyethanol 410.67
    propionic acid 730.71
    o-xylene 305.01
    formic acid 370.2
    diethyl ether 498.25
    m-xylene 280.92
    p-xylene 383.35
    chlorobenzene 706.75
    dimethyl carbonate 140.88
    n-octane 34.54
    formamide 415.9
    cyclopentanone 1147.54
    2-pentanone 450.03
    anisole 447.07
    cyclopentyl methyl ether 621.25
    gamma-butyrolactone 1087.53
    1-methoxy-2-propanol 800.96
    pyridine 1496.75
    3-pentanone 329.01
    furfural 1156.5
    n-dodecane 30.85
    diethylene glycol 539.65
    diisopropyl ether 119.0
    tert-amyl alcohol 748.32
    acetylacetone 481.9
    n-hexadecane 35.37
    acetophenone 421.92
    methyl propionate 350.97
    isopentyl acetate 332.37
    trichloroethylene 1897.24
    n-nonanol 279.18
    cyclohexanol 1021.62
    benzyl alcohol 471.98
    2-ethylhexanol 305.99
    isooctanol 207.83
    dipropyl ether 243.78
    1,2-dichlorobenzene 568.62
    ethyl lactate 189.5
    propylene carbonate 618.04
    n-methylformamide 626.23
    2-pentanol 487.88
    n-pentane 91.07
    1-propoxy-2-propanol 506.67
    1-methoxy-2-propyl acetate 349.11
    2-(2-methoxypropoxy) propanol 382.7
    mesitylene 176.21
    ε-caprolactone 937.12
    p-cymene 141.66
    epichlorohydrin 1124.8
    1,1,1-trichloroethane 1095.66
    2-aminoethanol 562.16
    morpholine-4-carbaldehyde 1085.38
    sulfolane 1149.33
    2,2,4-trimethylpentane 44.39
    2-methyltetrahydrofuran 1182.46
    n-hexyl acetate 476.75
    isooctane 30.52
    2-(2-butoxyethoxy)ethanol 547.25
    sec-butyl acetate 209.06
    tert-butyl acetate 299.26
    decalin 92.08
    glycerin 517.07
    diglyme 903.47
    acrylic acid 644.73
    isopropyl myristate 175.11
    n-butyric acid 874.84
    acetyl acetate 341.45
    di(2-ethylhexyl) phthalate 186.9
    ethyl propionate 239.91
    nitromethane 1306.74
    1,2-diethoxyethane 419.86
    benzonitrile 774.21
    trioctyl phosphate 141.49
    1-bromopropane 582.25
    gamma-valerolactone 1460.11
    n-decanol 196.05
    triethyl phosphate 146.92
    4-methyl-2-pentanol 235.78
    propionitrile 687.06
    vinylene carbonate 685.08
    1,1,2-trichlorotrifluoroethane 922.96
    DMS 275.38
    cumene 149.46
    2-octanol 223.37
    2-hexanone 390.03
    octyl acetate 228.99
    limonene 231.73
    1,2-dimethoxyethane 989.86
    ethyl orthosilicate 146.86
    tributyl phosphate 166.97
    diacetone alcohol 412.33
    N,N-dimethylaniline 287.59
    acrylonitrile 800.48
    aniline 616.4
    1,3-propanediol 744.56
    bromobenzene 729.14
    dibromomethane 1295.17
    1,1,2,2-tetrachloroethane 1595.66
    2-methyl-cyclohexyl acetate 272.03
    tetrabutyl urea 220.22
    diisobutyl methanol 168.8
    2-phenylethanol 424.87
    styrene 360.64
    dioctyl adipate 251.29
    dimethyl sulfate 232.29
    ethyl butyrate 267.09
    methyl lactate 248.55
    butyl lactate 265.73
    diethyl carbonate 203.0
    propanediol butyl ether 510.09
    triethyl orthoformate 213.11
    p-tert-butyltoluene 142.07
    methyl 4-tert-butylbenzoate 337.46
    morpholine 1924.45
    tert-butylamine 600.0
    n-dodecanol 150.09
    dimethoxymethane 483.01
    ethylene carbonate 544.32
    cyrene 381.25
    2-ethoxyethyl acetate 360.05
    2-ethylhexyl acetate 270.29
    1,2,4-trichlorobenzene 701.63
    4-methylpyridine 1221.99
    dibutyl ether 285.84
    2,6-dimethyl-4-heptanol 168.8
    DEF 522.87
    dimethyl isosorbide 524.43
    tetrachloroethylene 1083.6
    eugenol 372.52
    triacetin 395.97
    span 80 461.86
    1,4-butanediol 315.45
    1,1-dichloroethane 1123.9
    2-methyl-1-pentanol 423.06
    methyl formate 457.44
    2-methyl-1-butanol 526.77
    n-decane 54.54
    butyronitrile 744.71
    3,7-dimethyl-1-octanol 281.36
    1-chlorooctane 196.01
    1-chlorotetradecane 79.54
    n-nonane 56.25
    undecane 38.93
    tert-butylcyclohexane 70.28
    cyclooctane 74.12
    cyclopentanol 1023.93
    tetrahydropyran 1684.11
    tert-amyl methyl ether 354.06
    2,5,8-trioxanonane 626.08
    1-hexene 343.4
    2-isopropoxyethanol 385.69
    2,2,2-trifluoroethanol 343.22
    methyl butyrate 379.25

    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