Ethyl 4-(methylthio)butyrate

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  • Identifiers

    CAS number
    22014-48-8

    Molecular formula
    C7H14O2S

    SMILES
    CCOC(=O)CCCSC

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Sulfurous 82.59%
    Fruity 71.34%
    Tropical 63.77%
    Cheesy 50.2%
    Vegetable 48.26%
    Onion 48.13%
    Pineapple 46.5%
    Green 45.83%
    Meaty 43.13%
    Savory 42.87%

    Scent© AI

  • Properties

    XLogP3-AA
    1.4

    Molecular weight
    162.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point

    • 95.00 °C. @ 15.00 mm Hg

    Flash point est.
    77.69 ˚C

    Solubility expt.

    • soluble in water; miscible in fats

  • Synonyms

    • Ethyl 4-(methylthio)butyrate
    • Ethyl 4-(methylthio)butanoate
    • 22014-48-8
    • ethyl 4-methylsulfanylbutanoate
    • FEMA No. 3681
    • W0F51T4V09
    • Butyric acid, 4-(methylthio)-, ethyl ester
    • Butanoic acid, 4-(methylthio)-, ethyl ester
    • UNII-W0F51T4V09
    • ethyl 4-(methylsulfanyl)butanoate
    • EINECS 244-720-5
    • DTXSID70176463
    • ETHYL 4-(METHYLTHIO)BUTYRATE [FHFI]
    • ethyl 4-methylsulanylbutanoate
    • SCHEMBL2211593
    • DTXCID2098954
    • FEMA 3681
    • CHEBI:193743
    • LMFA07010867
    • NS00021863
    • Q27292141
    • 244-720-5

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4692.91
    methanol 5942.09
    isopropanol 3305.2
    water 6.24
    ethyl acetate 3316.81
    n-propanol 3067.1
    acetone 7947.67
    n-butanol 2584.38
    acetonitrile 5430.97
    DMF 6417.68
    toluene 1529.37
    isobutanol 2198.29
    1,4-dioxane 5660.86
    methyl acetate 2916.91
    THF 6039.96
    2-butanone 3941.37
    n-pentanol 1720.44
    sec-butanol 2461.4
    n-hexane 310.72
    ethylene glycol 766.88
    NMP 5376.57
    cyclohexane 838.93
    DMSO 7138.33
    n-butyl acetate 1771.05
    n-octanol 673.2
    chloroform 7610.4
    n-propyl acetate 1675.86
    acetic acid 7356.74
    dichloromethane 6513.72
    cyclohexanone 6353.53
    propylene glycol 943.87
    isopropyl acetate 1683.4
    DMAc 3682.75
    2-ethoxyethanol 2354.2
    isopentanol 1907.8
    n-heptane 159.29
    ethyl formate 2083.4
    1,2-dichloroethane 4027.47
    n-hexanol 1294.77
    2-methoxyethanol 4088.91
    isobutyl acetate 903.56
    tetrachloromethane 967.63
    n-pentyl acetate 1196.22
    transcutol 6027.05
    n-heptanol 525.01
    ethylbenzene 608.0
    MIBK 1306.75
    2-propoxyethanol 1967.14
    tert-butanol 3182.84
    MTBE 2262.52
    2-butoxyethanol 1018.94
    propionic acid 3126.62
    o-xylene 777.6
    formic acid 2016.43
    diethyl ether 2829.74
    m-xylene 830.31
    p-xylene 931.64
    chlorobenzene 2310.63
    dimethyl carbonate 737.08
    n-octane 69.32
    formamide 2784.51
    cyclopentanone 5753.18
    2-pentanone 2970.18
    anisole 1331.31
    cyclopentyl methyl ether 2836.33
    gamma-butyrolactone 5329.39
    1-methoxy-2-propanol 2561.69
    pyridine 5402.63
    3-pentanone 1939.67
    furfural 4469.75
    n-dodecane 52.95
    diethylene glycol 1472.26
    diisopropyl ether 548.36
    tert-amyl alcohol 2184.25
    acetylacetone 3141.19
    n-hexadecane 62.18
    acetophenone 1321.35
    methyl propionate 2014.69
    isopentyl acetate 1363.64
    trichloroethylene 8016.14
    n-nonanol 525.61
    cyclohexanol 3187.85
    benzyl alcohol 1267.16
    2-ethylhexanol 668.11
    isooctanol 429.18
    dipropyl ether 823.43
    1,2-dichlorobenzene 1674.47
    ethyl lactate 515.88
    propylene carbonate 2409.57
    n-methylformamide 3333.43
    2-pentanol 1565.76
    n-pentane 290.81
    1-propoxy-2-propanol 1347.42
    1-methoxy-2-propyl acetate 1348.65
    2-(2-methoxypropoxy) propanol 875.15
    mesitylene 482.1
    ε-caprolactone 4449.71
    p-cymene 311.58
    epichlorohydrin 4889.92
    1,1,1-trichloroethane 3887.32
    2-aminoethanol 1544.59
    morpholine-4-carbaldehyde 4488.17
    sulfolane 5452.56
    2,2,4-trimethylpentane 108.71
    2-methyltetrahydrofuran 4744.36
    n-hexyl acetate 1544.44
    isooctane 79.21
    2-(2-butoxyethoxy)ethanol 1410.92
    sec-butyl acetate 981.55
    tert-butyl acetate 1554.97
    decalin 213.93
    glycerin 1194.59
    diglyme 2650.41
    acrylic acid 2685.66
    isopropyl myristate 443.26
    n-butyric acid 4105.61
    acetyl acetate 1933.72
    di(2-ethylhexyl) phthalate 424.36
    ethyl propionate 1190.6
    nitromethane 9074.86
    1,2-diethoxyethane 1881.67
    benzonitrile 2276.49
    trioctyl phosphate 309.29
    1-bromopropane 2309.03
    gamma-valerolactone 6649.13
    n-decanol 339.35
    triethyl phosphate 413.88
    4-methyl-2-pentanol 672.06
    propionitrile 2785.69
    vinylene carbonate 2422.67
    1,1,2-trichlorotrifluoroethane 3350.13
    DMS 1042.92
    cumene 346.67
    2-octanol 464.27
    2-hexanone 1830.49
    octyl acetate 580.23
    limonene 583.51
    1,2-dimethoxyethane 3773.73
    ethyl orthosilicate 415.31
    tributyl phosphate 427.88
    diacetone alcohol 1604.01
    N,N-dimethylaniline 800.44
    acrylonitrile 3518.13
    aniline 1998.38
    1,3-propanediol 2167.23
    bromobenzene 2464.13
    dibromomethane 4303.4
    1,1,2,2-tetrachloroethane 5570.24
    2-methyl-cyclohexyl acetate 769.48
    tetrabutyl urea 589.83
    diisobutyl methanol 378.48
    2-phenylethanol 954.71
    styrene 1015.26
    dioctyl adipate 679.05
    dimethyl sulfate 1184.24
    ethyl butyrate 1008.27
    methyl lactate 820.01
    butyl lactate 808.62
    diethyl carbonate 619.33
    propanediol butyl ether 1146.77
    triethyl orthoformate 649.98
    p-tert-butyltoluene 298.88
    methyl 4-tert-butylbenzoate 818.26
    morpholine 6899.93
    tert-butylamine 1827.64
    n-dodecanol 248.07
    dimethoxymethane 2386.25
    ethylene carbonate 2101.26
    cyrene 942.21
    2-ethoxyethyl acetate 1500.4
    2-ethylhexyl acetate 1002.5
    1,2,4-trichlorobenzene 1936.35
    4-methylpyridine 4820.95
    dibutyl ether 991.56
    2,6-dimethyl-4-heptanol 378.48
    DEF 3237.49
    dimethyl isosorbide 1528.18
    tetrachloroethylene 3890.15
    eugenol 834.11
    triacetin 1254.52
    span 80 950.29
    1,4-butanediol 831.41
    1,1-dichloroethane 4434.5
    2-methyl-1-pentanol 1244.64
    methyl formate 2205.61
    2-methyl-1-butanol 1760.06
    n-decane 98.05
    butyronitrile 3201.92
    3,7-dimethyl-1-octanol 596.52
    1-chlorooctane 464.03
    1-chlorotetradecane 156.3
    n-nonane 103.84
    undecane 68.25
    tert-butylcyclohexane 165.3
    cyclooctane 159.3
    cyclopentanol 3193.32
    tetrahydropyran 6282.29
    tert-amyl methyl ether 1387.58
    2,5,8-trioxanonane 1616.79
    1-hexene 1155.13
    2-isopropoxyethanol 1410.57
    2,2,2-trifluoroethanol 1534.61
    methyl butyrate 1910.44

    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