Ethyl 3-(ethylthio)butyrate

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  • Identifiers

    CAS number
    90201-28-8

    Molecular formula
    C8H16O2S

    SMILES
    CCOC(=O)CC(C)SCC

  • Odor profile

    Fragrance
    Fruity 81.1%
    Sulfurous 74.92%
    Tropical 67.34%
    Sweet 39.75%
    Onion 39.21%
    Cheesy 37.63%
    Meaty 37.63%
    Pineapple 35.39%
    Roasted 33.14%
    Black currant 30.79%

     

    Flavor
    Fruity 76.78%
    Tropical 54.95%
    Sulfury 47.65%
    Pineapple 45.65%
    Ripe 36.08%
    Sulfurous 35.93%
    Green 35.33%
    Vegetable 29.5%
    Cheese 28.51%
    Tomato 27.31%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    7.19 (neutral)

    Molecular weight
    176.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    213°C

    Flash point

    • 78.5 ˚C est.

    Solubility expt.

    • Practically insoluble or insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • Ethyl 3-(ethylthio)butyrate
    • 90201-28-8
    • ethyl 3-(ethylsulfanyl)butanoate
    • ethyl 3-ethylsulfanylbutanoate
    • Ethyl 3-(ethylthio)butanoate
    • EINECS 290-671-8
    • GTO77Z933P
    • FEMA NO. 4572
    • (+/-)-ETHYL 3-(ETHYLTHIO)BUTYRATE
    • Butanoic acid, 3-(ethylthio)-, ethyl ester
    • ETHYL 3-(ETHYLTHIO)BUTYRATE, (+/-)-
    • BUTYRIC ACID, 3-(ETHYLTHIO)-, ETHYL ESTER
    • UNII-GTO77Z933P
    • ethyl3-(ethylsulfanyl)butanoate
    • SCHEMBL1148942
    • DTXSID10869049
    • QDA20128
    • AKOS008148760
    • NS00065321
    • EN300-78383
    • G45357
    • Q27279270
    • 290-671-8

  • Applications

    Ethyl 3-(ethylthio)butyrate (CAS 90201-28-8) is a sulfur-containing ester primarily used as a fragrance ingredient and odorant in perfumery, contributing sulfurous or fruity notes; it is commonly evaluated as an aroma component in cosmetics and personal care products and may be employed in household and cleaning formulations to impart or customize scent; it also serves as an intermediate in the synthesis of other sulfur-containing aroma compounds, and may find use in coatings, inks, and other industrial formulations to impart a distinctive odor profile; use is typically subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3404.93
    methanol 3700.51
    isopropanol 2686.58
    water 2.43
    ethyl acetate 2416.21
    n-propanol 2359.36
    acetone 4295.7
    n-butanol 2024.26
    acetonitrile 3097.48
    DMF 3597.54
    toluene 1489.57
    isobutanol 1643.39
    1,4-dioxane 5036.76
    methyl acetate 1960.45
    THF 5621.38
    2-butanone 2368.43
    n-pentanol 1310.51
    sec-butanol 1988.97
    n-hexane 293.63
    ethylene glycol 460.24
    NMP 3435.08
    cyclohexane 1022.95
    DMSO 3565.5
    n-butyl acetate 1702.54
    n-octanol 719.48
    chloroform 7323.44
    n-propyl acetate 1216.54
    acetic acid 3723.19
    dichloromethane 5527.34
    cyclohexanone 4890.28
    propylene glycol 760.7
    isopropyl acetate 1316.12
    DMAc 2167.44
    2-ethoxyethanol 1466.31
    isopentanol 1441.65
    n-heptane 198.2
    ethyl formate 1584.85
    1,2-dichloroethane 3127.21
    n-hexanol 1490.41
    2-methoxyethanol 2644.07
    isobutyl acetate 694.47
    tetrachloromethane 991.91
    n-pentyl acetate 1077.35
    transcutol 4152.4
    n-heptanol 559.31
    ethylbenzene 626.38
    MIBK 1000.17
    2-propoxyethanol 1845.89
    tert-butanol 2474.49
    MTBE 1848.12
    2-butoxyethanol 913.34
    propionic acid 1943.43
    o-xylene 756.53
    formic acid 855.34
    diethyl ether 2129.42
    m-xylene 852.99
    p-xylene 883.54
    chlorobenzene 2184.33
    dimethyl carbonate 491.34
    n-octane 80.24
    formamide 1126.43
    cyclopentanone 4232.11
    2-pentanone 2043.32
    anisole 1108.95
    cyclopentyl methyl ether 2356.31
    gamma-butyrolactone 4172.71
    1-methoxy-2-propanol 1854.92
    pyridine 4339.5
    3-pentanone 1287.52
    furfural 3423.14
    n-dodecane 63.28
    diethylene glycol 1194.97
    diisopropyl ether 500.81
    tert-amyl alcohol 1813.42
    acetylacetone 2146.46
    n-hexadecane 75.34
    acetophenone 1014.75
    methyl propionate 1368.82
    isopentyl acetate 1347.19
    trichloroethylene 6495.62
    n-nonanol 577.88
    cyclohexanol 2907.26
    benzyl alcohol 1064.84
    2-ethylhexanol 764.22
    isooctanol 432.66
    dipropyl ether 789.39
    1,2-dichlorobenzene 1524.06
    ethyl lactate 424.01
    propylene carbonate 2094.88
    n-methylformamide 1732.93
    2-pentanol 1313.08
    n-pentane 276.01
    1-propoxy-2-propanol 1302.82
    1-methoxy-2-propyl acetate 1292.74
    2-(2-methoxypropoxy) propanol 809.94
    mesitylene 496.1
    ε-caprolactone 3567.62
    p-cymene 337.52
    epichlorohydrin 4138.01
    1,1,1-trichloroethane 3670.48
    2-aminoethanol 1044.67
    morpholine-4-carbaldehyde 3239.13
    sulfolane 3917.48
    2,2,4-trimethylpentane 111.81
    2-methyltetrahydrofuran 4311.17
    n-hexyl acetate 1539.6
    isooctane 84.82
    2-(2-butoxyethoxy)ethanol 1204.76
    sec-butyl acetate 791.17
    tert-butyl acetate 1272.11
    decalin 236.93
    glycerin 836.53
    diglyme 2306.09
    acrylic acid 1574.01
    isopropyl myristate 483.57
    n-butyric acid 2921.93
    acetyl acetate 1532.6
    di(2-ethylhexyl) phthalate 423.24
    ethyl propionate 876.54
    nitromethane 4453.1
    1,2-diethoxyethane 1510.81
    benzonitrile 1946.05
    trioctyl phosphate 328.91
    1-bromopropane 1972.67
    gamma-valerolactone 4992.29
    n-decanol 385.78
    triethyl phosphate 391.31
    4-methyl-2-pentanol 591.92
    propionitrile 2006.29
    vinylene carbonate 2107.86
    1,1,2-trichlorotrifluoroethane 2527.2
    DMS 852.62
    cumene 338.39
    2-octanol 505.11
    2-hexanone 1334.36
    octyl acetate 634.15
    limonene 648.81
    1,2-dimethoxyethane 2700.74
    ethyl orthosilicate 388.5
    tributyl phosphate 424.8
    diacetone alcohol 1273.79
    N,N-dimethylaniline 627.28
    acrylonitrile 2193.81
    aniline 1649.51
    1,3-propanediol 1500.78
    bromobenzene 2374.88
    dibromomethane 3972.44
    1,1,2,2-tetrachloroethane 4924.45
    2-methyl-cyclohexyl acetate 807.13
    tetrabutyl urea 544.15
    diisobutyl methanol 398.95
    2-phenylethanol 988.47
    styrene 927.0
    dioctyl adipate 680.13
    dimethyl sulfate 759.14
    ethyl butyrate 960.7
    methyl lactate 595.25
    butyl lactate 725.58
    diethyl carbonate 588.7
    propanediol butyl ether 987.03
    triethyl orthoformate 650.5
    p-tert-butyltoluene 332.27
    methyl 4-tert-butylbenzoate 760.14
    morpholine 5711.33
    tert-butylamine 1474.03
    n-dodecanol 285.05
    dimethoxymethane 1626.88
    ethylene carbonate 1800.34
    cyrene 814.83
    2-ethoxyethyl acetate 1275.04
    2-ethylhexyl acetate 1030.21
    1,2,4-trichlorobenzene 1837.67
    4-methylpyridine 3878.81
    dibutyl ether 927.36
    2,6-dimethyl-4-heptanol 398.95
    DEF 2026.34
    dimethyl isosorbide 1398.2
    tetrachloroethylene 3139.26
    eugenol 740.5
    triacetin 1074.91
    span 80 958.89
    1,4-butanediol 564.4
    1,1-dichloroethane 3861.42
    2-methyl-1-pentanol 990.61
    methyl formate 1367.95
    2-methyl-1-butanol 1382.09
    n-decane 117.71
    butyronitrile 2434.41
    3,7-dimethyl-1-octanol 635.99
    1-chlorooctane 519.1
    1-chlorotetradecane 182.51
    n-nonane 127.15
    undecane 80.79
    tert-butylcyclohexane 181.69
    cyclooctane 213.27
    cyclopentanol 2603.66
    tetrahydropyran 5785.73
    tert-amyl methyl ether 1156.78
    2,5,8-trioxanonane 1354.23
    1-hexene 1030.81
    2-isopropoxyethanol 989.49
    2,2,2-trifluoroethanol 883.99
    methyl butyrate 1413.6

    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