Ethyl 4-(acetylthio)butyrate

Overview IFRA Request a quote

  • Identifiers

    CAS number
    104228-51-5

    Molecular formula
    C8H14O3S

    SMILES
    CCOC(=O)CCCSC(=O)C

    Safety labels

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 83.7%
    Tropical 57.7%
    Meaty 57.45%
    Fruity 57.13%
    Roasted 47.64%
    Onion 44.95%
    Savory 40.64%
    Alliaceous 36.24%
    Cheesy 35.6%
    Sweet 34.4%

     

    Flavor
    Fruity 76.48%
    Sulfury 47.58%
    Pineapple 38.98%
    Tropical 37.16%
    Cheese 35.31%
    Fatty 33.05%
    Cabbage 32.23%
    Cooked 30.82%
    Sulfurous 30.57%
    Vegetable 30.34%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    8.7 (weak base)

    Molecular weight
    190.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point

    • 262.00 °C. @ 760.00 mm Hg

    Flash point

    • 109.37 ˚C est.

    Solubility expt.

    • Insoluble in water; soluble in non-polar solvents
    • soluble (in ethanol)

  • Synonyms

    • Ethyl 4-(acetylthio)butyrate
    • 104228-51-5
    • ethyl 4-acetylsulfanylbutanoate
    • FEMA No. 3974
    • Ethyl 4-(acetyl thio) butyrate
    • Butanoic acid, 4-(acetylthio)-, ethyl ester
    • Ethyl 4-(acetylthio)butyrate [FIFH]
    • ETHYL4-(ACETYLTHIO)BUTYRATE
    • UNII-9579R62878
    • ETHYL 4-(ACETYLSULFANYL)BUTANOATE
    • 9579R62878
    • DTXSID40146355
    • ETHYL 4-(ACETYLTHIO)BUTYRATE [FHFI]
    • Ethyl 4-(acetylthio)butyrate (FIFH)
    • ethyl 4-acetylsulanylbutanoate
    • SCHEMBL8197233
    • DTXCID2068846
    • AKUUBUQNHOTPHG-UHFFFAOYSA-N
    • CHEBI:173908
    • LMFA07010866
    • NS00120120
    • Q27271759

  • Applications

    Ethyl 4-(acetylthio)butyrate (CAS 104228-51-5) is primarily used as an aroma intermediate in perfumery, contributing sulfur-containing notes to fragrance formulations. It is commonly evaluated as a fragrance ingredient or potential fixative in cosmetics and personal care products, and may be incorporated into household fragrance applications such as cleaners and air fresheners to modulate odor. In industrial manufacturing it serves as a chemical intermediate for the synthesis of sulfur-containing fragrance compounds and other thioester building blocks. It is also of interest as a starting material in specialty polymer or plastics chemistries where thioester functionalities are leveraged in copolymers or cross-linking systems. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 259.02
    methanol 411.47
    isopropanol 187.15
    water 3.09
    ethyl acetate 290.03
    n-propanol 189.09
    acetone 774.24
    n-butanol 159.83
    acetonitrile 541.61
    DMF 1760.4
    toluene 164.05
    isobutanol 139.87
    1,4-dioxane 506.47
    methyl acetate 373.22
    THF 585.96
    2-butanone 475.23
    n-pentanol 148.15
    sec-butanol 183.97
    n-hexane 16.99
    ethylene glycol 102.97
    NMP 1388.87
    cyclohexane 21.65
    DMSO 1783.22
    n-butyl acetate 183.96
    n-octanol 67.89
    chloroform 956.93
    n-propyl acetate 189.81
    acetic acid 849.86
    dichloromethane 933.23
    cyclohexanone 626.88
    propylene glycol 122.51
    isopropyl acetate 181.39
    DMAc 1423.8
    2-ethoxyethanol 413.6
    isopentanol 147.91
    n-heptane 6.84
    ethyl formate 255.57
    1,2-dichloroethane 573.6
    n-hexanol 102.23
    2-methoxyethanol 676.0
    isobutyl acetate 113.6
    tetrachloromethane 94.89
    n-pentyl acetate 133.08
    transcutol 1022.86
    n-heptanol 47.09
    ethylbenzene 97.45
    MIBK 183.41
    2-propoxyethanol 271.15
    tert-butanol 283.92
    MTBE 242.7
    2-butoxyethanol 142.21
    propionic acid 356.76
    o-xylene 129.72
    formic acid 363.35
    diethyl ether 203.26
    m-xylene 107.89
    p-xylene 129.38
    chlorobenzene 329.37
    dimethyl carbonate 154.76
    n-octane 3.76
    formamide 548.6
    cyclopentanone 764.9
    2-pentanone 310.36
    anisole 322.2
    cyclopentyl methyl ether 281.15
    gamma-butyrolactone 839.97
    1-methoxy-2-propanol 403.1
    pyridine 557.05
    3-pentanone 265.17
    furfural 994.22
    n-dodecane 4.04
    diethylene glycol 286.72
    diisopropyl ether 53.17
    tert-amyl alcohol 253.81
    acetylacetone 504.28
    n-hexadecane 4.78
    acetophenone 353.75
    methyl propionate 269.22
    isopentyl acetate 165.05
    trichloroethylene 1308.08
    n-nonanol 58.92
    cyclohexanol 199.69
    benzyl alcohol 249.28
    2-ethylhexanol 68.12
    isooctanol 42.69
    dipropyl ether 70.57
    1,2-dichlorobenzene 348.37
    ethyl lactate 126.64
    propylene carbonate 417.21
    n-methylformamide 655.7
    2-pentanol 107.63
    n-pentane 11.17
    1-propoxy-2-propanol 173.42
    1-methoxy-2-propyl acetate 230.03
    2-(2-methoxypropoxy) propanol 231.12
    mesitylene 64.13
    ε-caprolactone 529.07
    p-cymene 47.84
    epichlorohydrin 792.49
    1,1,1-trichloroethane 476.17
    2-aminoethanol 185.27
    morpholine-4-carbaldehyde 1041.04
    sulfolane 1349.55
    2,2,4-trimethylpentane 12.5
    2-methyltetrahydrofuran 443.27
    n-hexyl acetate 193.46
    isooctane 6.86
    2-(2-butoxyethoxy)ethanol 280.58
    sec-butyl acetate 135.27
    tert-butyl acetate 235.68
    decalin 19.75
    glycerin 262.53
    diglyme 543.0
    acrylic acid 421.9
    isopropyl myristate 67.82
    n-butyric acid 359.84
    acetyl acetate 251.05
    di(2-ethylhexyl) phthalate 94.93
    ethyl propionate 168.34
    nitromethane 1640.9
    1,2-diethoxyethane 241.38
    benzonitrile 343.91
    trioctyl phosphate 53.28
    1-bromopropane 234.73
    gamma-valerolactone 1051.85
    n-decanol 41.54
    triethyl phosphate 100.63
    4-methyl-2-pentanol 66.8
    propionitrile 263.26
    vinylene carbonate 442.78
    1,1,2-trichlorotrifluoroethane 761.58
    DMS 228.73
    cumene 61.82
    2-octanol 41.44
    2-hexanone 227.69
    octyl acetate 88.44
    limonene 75.86
    1,2-dimethoxyethane 669.27
    ethyl orthosilicate 89.59
    tributyl phosphate 84.68
    diacetone alcohol 299.7
    N,N-dimethylaniline 217.06
    acrylonitrile 429.7
    aniline 260.03
    1,3-propanediol 264.55
    bromobenzene 324.19
    dibromomethane 521.09
    1,1,2,2-tetrachloroethane 936.68
    2-methyl-cyclohexyl acetate 141.04
    tetrabutyl urea 122.57
    diisobutyl methanol 45.54
    2-phenylethanol 152.78
    styrene 147.02
    dioctyl adipate 131.01
    dimethyl sulfate 414.17
    ethyl butyrate 133.96
    methyl lactate 192.49
    butyl lactate 129.95
    diethyl carbonate 106.3
    propanediol butyl ether 190.81
    triethyl orthoformate 103.36
    p-tert-butyltoluene 46.99
    methyl 4-tert-butylbenzoate 210.0
    morpholine 648.06
    tert-butylamine 145.14
    n-dodecanol 30.91
    dimethoxymethane 438.05
    ethylene carbonate 305.7
    cyrene 304.1
    2-ethoxyethyl acetate 234.8
    2-ethylhexyl acetate 132.65
    1,2,4-trichlorobenzene 446.55
    4-methylpyridine 638.9
    dibutyl ether 84.31
    2,6-dimethyl-4-heptanol 45.54
    DEF 524.88
    dimethyl isosorbide 384.19
    tetrachloroethylene 512.75
    eugenol 208.97
    triacetin 262.71
    span 80 183.43
    1,4-butanediol 119.82
    1,1-dichloroethane 487.15
    2-methyl-1-pentanol 147.46
    methyl formate 441.9
    2-methyl-1-butanol 149.75
    n-decane 6.82
    butyronitrile 245.89
    3,7-dimethyl-1-octanol 75.82
    1-chlorooctane 43.66
    1-chlorotetradecane 17.59
    n-nonane 6.16
    undecane 4.94
    tert-butylcyclohexane 17.38
    cyclooctane 7.36
    cyclopentanol 220.27
    tetrahydropyran 355.07
    tert-amyl methyl ether 206.11
    2,5,8-trioxanonane 384.68
    1-hexene 76.17
    2-isopropoxyethanol 234.5
    2,2,2-trifluoroethanol 310.84
    methyl butyrate 254.33

    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