3-Mercapto-3-methyl-1-butyl acetate

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  • Identifiers

    CAS number
    50746-09-3

    Molecular formula
    C7H14O2S

    SMILES
    CC(=O)OCCC(C)(C)S

    Safety labels

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 83.81%
    Sulfurous 77.35%
    Tropical 68.27%
    Sweet 65.93%
    Meaty 47.99%
    Black currant 41.93%
    Grape 38.87%
    Onion 35.38%
    Grapefruit 34.59%
    Fresh 30.13%

     

    Flavor
    Fruity 62.99%
    Sweet 52.45%
    Tropical 48.75%
    Herbal 44.19%
    Woody 32.52%
    Fruit 30.67%
    Ripe 30.37%
    Citrus 29.69%
    Banana 27.88%
    Spicy 27.07%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.4

    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

    • 69.00 °C. @ 6.00 mm Hg

    Flash point

    • 66.57 ˚C est.

    Solubility expt.

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

  • Synonyms

    • 3-Mercapto-3-methyl-1-butyl acetate
    • 3-MERCAPTO-3-METHYLBUTYL ACETATE
    • 50746-09-3
    • 3-Methyl-3-sulfanylbutyl acetate
    • FEMA no. 4324
    • (3-methyl-3-sulfanylbutyl) acetate
    • UNII-8A69461ME8
    • 1-Butanol, 3-mercapto-3-methyl-, 1-acetate
    • 3-Mercapto-3-methyl-1-butyl acetate [FHFI]
    • 8A69461ME8
    • DTXSID50198789
    • Acetic acid, 3-mercapto-3-methylbutyl ester
    • 3-mercapto-3-methylbutyl- acetate
    • 3-M-3MBA
    • SCHEMBL4696007
    • DTXCID60121280
    • CHEBI:182977
    • (3-methyl-3-sulanylbutyl) acetate
    • AKOS006288498
    • Q27270093
    • 639-610-2

  • Applications

    3-Mercapto-3-methyl-1-butyl acetate (CAS 50746-09-3) is used primarily as a fragrance ingredient in perfumery and cosmetics, contributing sulfur-containing aroma notes that may be described as sulfurous or gourmand and can act as a fragrance fixative to extend fragrance longevity; it is also employed as an organic synthesis intermediate to prepare other thiol-containing compounds and as a reactive building block in polymer and coating formulations via thiol-ene chemistry. In household products and air care, it can be used as a fragrance additive to impart distinctive notes; use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 588.02
    methanol 907.83
    isopropanol 384.63
    water 80.46
    ethyl acetate 190.67
    n-propanol 301.79
    acetone 392.33
    n-butanol 242.46
    acetonitrile 258.03
    DMF 625.82
    toluene 53.74
    isobutanol 177.42
    1,4-dioxane 703.62
    methyl acetate 227.27
    THF 708.22
    2-butanone 192.54
    n-pentanol 143.49
    sec-butanol 229.32
    n-hexane 12.01
    ethylene glycol 301.03
    NMP 530.85
    cyclohexane 24.88
    DMSO 361.8
    n-butyl acetate 117.32
    n-octanol 161.56
    chloroform 498.12
    n-propyl acetate 120.49
    acetic acid 791.64
    dichloromethane 333.06
    cyclohexanone 287.27
    propylene glycol 414.81
    isopropyl acetate 118.17
    DMAc 470.75
    2-ethoxyethanol 328.38
    isopentanol 156.85
    n-heptane 14.78
    ethyl formate 174.35
    1,2-dichloroethane 134.13
    n-hexanol 179.03
    2-methoxyethanol 763.12
    isobutyl acetate 85.83
    tetrachloromethane 61.8
    n-pentyl acetate 98.71
    transcutol 831.8
    n-heptanol 118.01
    ethylbenzene 38.8
    MIBK 101.06
    2-propoxyethanol 393.95
    tert-butanol 393.21
    MTBE 142.9
    2-butoxyethanol 245.7
    propionic acid 316.43
    o-xylene 54.78
    formic acid 505.36
    diethyl ether 122.75
    m-xylene 50.79
    p-xylene 67.12
    chlorobenzene 93.0
    dimethyl carbonate 109.1
    n-octane 8.05
    formamide 469.22
    cyclopentanone 333.23
    2-pentanone 149.86
    anisole 145.53
    cyclopentyl methyl ether 187.54
    gamma-butyrolactone 412.63
    1-methoxy-2-propanol 484.78
    pyridine 232.06
    3-pentanone 106.24
    furfural 439.27
    n-dodecane 10.57
    diethylene glycol 429.47
    diisopropyl ether 38.64
    tert-amyl alcohol 246.07
    acetylacetone 235.12
    n-hexadecane 11.36
    acetophenone 139.78
    methyl propionate 166.01
    isopentyl acetate 111.08
    trichloroethylene 329.24
    n-nonanol 140.56
    cyclohexanol 236.11
    benzyl alcohol 146.62
    2-ethylhexanol 98.95
    isooctanol 82.98
    dipropyl ether 82.25
    1,2-dichlorobenzene 100.33
    ethyl lactate 125.53
    propylene carbonate 277.34
    n-methylformamide 366.41
    2-pentanol 135.26
    n-pentane 13.57
    1-propoxy-2-propanol 241.8
    1-methoxy-2-propyl acetate 179.13
    2-(2-methoxypropoxy) propanol 264.52
    mesitylene 35.35
    ε-caprolactone 280.49
    p-cymene 40.59
    epichlorohydrin 339.45
    1,1,1-trichloroethane 165.45
    2-aminoethanol 465.64
    morpholine-4-carbaldehyde 660.94
    sulfolane 389.11
    2,2,4-trimethylpentane 10.45
    2-methyltetrahydrofuran 333.24
    n-hexyl acetate 183.74
    isooctane 7.03
    2-(2-butoxyethoxy)ethanol 365.89
    sec-butyl acetate 83.08
    tert-butyl acetate 134.7
    decalin 14.27
    glycerin 537.8
    diglyme 531.37
    acrylic acid 320.94
    isopropyl myristate 78.13
    n-butyric acid 298.43
    acetyl acetate 174.85
    di(2-ethylhexyl) phthalate 98.17
    ethyl propionate 111.98
    nitromethane 695.3
    1,2-diethoxyethane 179.56
    benzonitrile 140.64
    trioctyl phosphate 72.98
    1-bromopropane 64.62
    gamma-valerolactone 591.72
    n-decanol 104.55
    triethyl phosphate 74.85
    4-methyl-2-pentanol 80.71
    propionitrile 155.87
    vinylene carbonate 257.53
    1,1,2-trichlorotrifluoroethane 460.04
    DMS 145.02
    cumene 35.02
    2-octanol 87.98
    2-hexanone 110.31
    octyl acetate 109.27
    limonene 57.94
    1,2-dimethoxyethane 443.2
    ethyl orthosilicate 72.78
    tributyl phosphate 86.98
    diacetone alcohol 242.78
    N,N-dimethylaniline 103.55
    acrylonitrile 201.63
    aniline 141.49
    1,3-propanediol 472.07
    bromobenzene 68.57
    dibromomethane 179.34
    1,1,2,2-tetrachloroethane 313.08
    2-methyl-cyclohexyl acetate 116.83
    tetrabutyl urea 108.69
    diisobutyl methanol 55.4
    2-phenylethanol 155.96
    styrene 44.44
    dioctyl adipate 129.76
    dimethyl sulfate 149.46
    ethyl butyrate 102.96
    methyl lactate 192.24
    butyl lactate 123.45
    diethyl carbonate 84.4
    propanediol butyl ether 327.16
    triethyl orthoformate 92.49
    p-tert-butyltoluene 42.47
    methyl 4-tert-butylbenzoate 170.63
    morpholine 726.43
    tert-butylamine 195.83
    n-dodecanol 79.85
    dimethoxymethane 323.18
    ethylene carbonate 204.62
    cyrene 245.59
    2-ethoxyethyl acetate 156.37
    2-ethylhexyl acetate 87.96
    1,2,4-trichlorobenzene 147.02
    4-methylpyridine 216.78
    dibutyl ether 98.49
    2,6-dimethyl-4-heptanol 55.4
    DEF 206.15
    dimethyl isosorbide 354.14
    tetrachloroethylene 189.92
    eugenol 185.12
    triacetin 224.2
    span 80 276.84
    1,4-butanediol 178.94
    1,1-dichloroethane 168.96
    2-methyl-1-pentanol 107.49
    methyl formate 270.58
    2-methyl-1-butanol 144.18
    n-decane 16.52
    butyronitrile 146.0
    3,7-dimethyl-1-octanol 120.82
    1-chlorooctane 58.51
    1-chlorotetradecane 27.67
    n-nonane 14.31
    undecane 12.85
    tert-butylcyclohexane 14.34
    cyclooctane 8.79
    cyclopentanol 279.19
    tetrahydropyran 335.95
    tert-amyl methyl ether 109.03
    2,5,8-trioxanonane 404.34
    1-hexene 38.05
    2-isopropoxyethanol 204.38
    2,2,2-trifluoroethanol 309.18
    methyl butyrate 148.53

    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