3-Mercapto-1-butyl acetate

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  • Identifiers

    CAS number
    89534-38-3

    Molecular formula
    C6H12O2S

    SMILES
    CC(CCOC(=O)C)S

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 75.27%
    Sulfurous 69.16%
    Meaty 54.92%
    Tropical 52.84%
    Onion 41.67%
    Sweet 41.64%
    Roasted 39.3%
    Grape 37.07%
    Black currant 35.25%
    Grapefruit 32.31%

     

    Flavor
    Fruity 78.02%
    Tropical 54.7%
    Floral 38.16%
    Sweet 35.94%
    Ripe 33.88%
    Sulfurous 32.86%
    Pineapple 30.99%
    Sulfury 29.88%
    Spicy 28.55%
    Fruit 26.7%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    7.16 (neutral)

    Molecular weight
    148.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    194°C

    Flash point

    • 64.28 ˚C est.

    Solubility expt.

    • Slightly soluble in water; soluble in many non-polar solvents
    • Soluble (in ethanol)

  • Synonyms

    • 3-sulfanylbutyl acetate
    • 89534-38-3
    • 3-MERCAPTOBUTYL ACETATE
    • 3-Thiobutyl acetate
    • 3-Mercapto-1-butyl acetate
    • FEMA no. 4325
    • 1,3-Butanedithiol,1-acetate
    • 3-mercaptobutyl-acetate
    • 1,3-Butanedithiol, 1-acetate
    • (+/-)-3-mercapto-1-butyl acetate
    • 8D8DW6O2XV
    • 1-Butanol, 3-mercapto-, 1-acetate
    • 3-Mercapto-1-butyl acetate, (+/-)-
    • (+/-)-3-Mercapto-1-butyl acetate [FHFI]
    • UNII-8D8DW6O2XV
    • 3-sulfanylbutylacetate
    • GMXSGLCDVHHWIB-UHFFFAOYSA-N
    • DTXSID901008860
    • AKOS006291548
    • Q27270216
    • 618-280-3

  • Applications

    3-Mercapto-1-butyl acetate is used primarily as a fragrance ingredient and fixative in perfumery and cosmetics, with the thiol group enabling formation or tuning of sulfur-containing notes; it is also employed as a chemical synthesis intermediate for a range of organosulfur compounds and derivatives in industrial chemistry; in polymers and plastics, it can serve as a building block or intermediate for sulfur-containing monomers and may participate in thiol-ene reactions to form networks and adjust resin properties; in coatings and inks, it can function as a reactive intermediate or additive to improve binding and durability of films; in general industrial manufacturing, it is often evaluated as an intermediary for sulfur-containing derivatives and other functionalized products, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 614.73
    methanol 912.16
    isopropanol 411.79
    water 49.36
    ethyl acetate 135.97
    n-propanol 310.51
    acetone 437.59
    n-butanol 266.04
    acetonitrile 270.08
    DMF 628.56
    toluene 40.31
    isobutanol 187.96
    1,4-dioxane 665.09
    methyl acetate 187.77
    THF 616.35
    2-butanone 178.37
    n-pentanol 165.63
    sec-butanol 232.32
    n-hexane 10.04
    ethylene glycol 249.12
    NMP 518.52
    cyclohexane 25.79
    DMSO 525.27
    n-butyl acetate 81.86
    n-octanol 113.48
    chloroform 433.7
    n-propyl acetate 85.95
    acetic acid 784.44
    dichloromethane 337.77
    cyclohexanone 308.2
    propylene glycol 285.18
    isopropyl acetate 78.2
    DMAc 467.19
    2-ethoxyethanol 299.59
    isopentanol 165.71
    n-heptane 9.5
    ethyl formate 141.25
    1,2-dichloroethane 138.48
    n-hexanol 144.82
    2-methoxyethanol 621.21
    isobutyl acetate 56.7
    tetrachloromethane 43.33
    n-pentyl acetate 75.0
    transcutol 775.6
    n-heptanol 77.54
    ethylbenzene 29.73
    MIBK 75.9
    2-propoxyethanol 272.14
    tert-butanol 371.67
    MTBE 123.75
    2-butoxyethanol 163.22
    propionic acid 291.51
    o-xylene 45.66
    formic acid 362.15
    diethyl ether 113.87
    m-xylene 36.14
    p-xylene 53.6
    chlorobenzene 81.78
    dimethyl carbonate 60.15
    n-octane 5.03
    formamide 363.13
    cyclopentanone 324.93
    2-pentanone 129.73
    anisole 112.33
    cyclopentyl methyl ether 150.35
    gamma-butyrolactone 377.38
    1-methoxy-2-propanol 365.95
    pyridine 232.25
    3-pentanone 90.36
    furfural 399.73
    n-dodecane 6.64
    diethylene glycol 299.77
    diisopropyl ether 28.29
    tert-amyl alcohol 226.41
    acetylacetone 185.08
    n-hexadecane 7.22
    acetophenone 115.14
    methyl propionate 113.23
    isopentyl acetate 77.26
    trichloroethylene 298.29
    n-nonanol 97.76
    cyclohexanol 238.23
    benzyl alcohol 130.97
    2-ethylhexanol 73.6
    isooctanol 57.7
    dipropyl ether 56.5
    1,2-dichlorobenzene 85.89
    ethyl lactate 83.06
    propylene carbonate 195.69
    n-methylformamide 311.78
    2-pentanol 128.94
    n-pentane 11.18
    1-propoxy-2-propanol 168.9
    1-methoxy-2-propyl acetate 108.7
    2-(2-methoxypropoxy) propanol 197.26
    mesitylene 25.62
    ε-caprolactone 249.7
    p-cymene 29.12
    epichlorohydrin 313.43
    1,1,1-trichloroethane 134.03
    2-aminoethanol 365.42
    morpholine-4-carbaldehyde 581.12
    sulfolane 397.77
    2,2,4-trimethylpentane 7.69
    2-methyltetrahydrofuran 304.98
    n-hexyl acetate 138.41
    isooctane 5.08
    2-(2-butoxyethoxy)ethanol 285.07
    sec-butyl acetate 54.41
    tert-butyl acetate 87.96
    decalin 11.53
    glycerin 382.42
    diglyme 429.46
    acrylic acid 293.1
    isopropyl myristate 55.58
    n-butyric acid 263.78
    acetyl acetate 116.93
    di(2-ethylhexyl) phthalate 74.52
    ethyl propionate 73.16
    nitromethane 694.1
    1,2-diethoxyethane 149.52
    benzonitrile 136.05
    trioctyl phosphate 53.11
    1-bromopropane 66.96
    gamma-valerolactone 516.75
    n-decanol 72.52
    triethyl phosphate 51.61
    4-methyl-2-pentanol 67.17
    propionitrile 137.93
    vinylene carbonate 193.96
    1,1,2-trichlorotrifluoroethane 339.79
    DMS 102.92
    cumene 27.73
    2-octanol 57.49
    2-hexanone 99.34
    octyl acetate 77.48
    limonene 46.33
    1,2-dimethoxyethane 417.17
    ethyl orthosilicate 49.53
    tributyl phosphate 64.54
    diacetone alcohol 166.18
    N,N-dimethylaniline 81.93
    acrylonitrile 186.05
    aniline 120.69
    1,3-propanediol 420.24
    bromobenzene 61.73
    dibromomethane 175.04
    1,1,2,2-tetrachloroethane 263.61
    2-methyl-cyclohexyl acetate 84.5
    tetrabutyl urea 86.44
    diisobutyl methanol 41.85
    2-phenylethanol 113.64
    styrene 38.79
    dioctyl adipate 100.38
    dimethyl sulfate 101.0
    ethyl butyrate 68.36
    methyl lactate 120.31
    butyl lactate 93.22
    diethyl carbonate 58.22
    propanediol butyl ether 232.64
    triethyl orthoformate 64.18
    p-tert-butyltoluene 29.03
    methyl 4-tert-butylbenzoate 122.76
    morpholine 643.67
    tert-butylamine 181.21
    n-dodecanol 54.79
    dimethoxymethane 250.68
    ethylene carbonate 150.83
    cyrene 186.14
    2-ethoxyethyl acetate 119.74
    2-ethylhexyl acetate 60.18
    1,2,4-trichlorobenzene 122.7
    4-methylpyridine 203.89
    dibutyl ether 76.19
    2,6-dimethyl-4-heptanol 41.85
    DEF 177.4
    dimethyl isosorbide 248.38
    tetrachloroethylene 156.02
    eugenol 136.99
    triacetin 169.58
    span 80 201.58
    1,4-butanediol 171.62
    1,1-dichloroethane 153.62
    2-methyl-1-pentanol 123.59
    methyl formate 229.61
    2-methyl-1-butanol 153.11
    n-decane 10.1
    butyronitrile 159.03
    3,7-dimethyl-1-octanol 90.06
    1-chlorooctane 41.67
    1-chlorotetradecane 19.35
    n-nonane 8.93
    undecane 7.91
    tert-butylcyclohexane 11.07
    cyclooctane 6.52
    cyclopentanol 273.54
    tetrahydropyran 339.52
    tert-amyl methyl ether 90.3
    2,5,8-trioxanonane 344.73
    1-hexene 37.18
    2-isopropoxyethanol 171.07
    2,2,2-trifluoroethanol 236.48
    methyl butyrate 109.44

    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