3-Mercapto-3-methylbutyl formate

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  • Identifiers

    CAS number
    50746-10-6

    Molecular formula
    C6H12O2S

    SMILES
    CC(C)(CCOC=O)S

  • Odor profile

    Fragrance
    Sulfurous 82.25%
    Tropical 62.52%
    Meaty 62.24%
    Onion 51.48%
    Roasted 51.16%
    Fruity 50.05%
    Sweet 44.35%
    Black currant 39.34%
    Savory 38.16%
    Coffee 34.11%

     

    Flavor
    Fruity 71.92%
    Herbal 48.66%
    Tropical 46.04%
    Roasted 34.56%
    Green 31.34%
    Sweet 30.29%
    Spicy 30.18%
    Pineapple 30.02%
    Ripe 29.84%
    Fruit 26.96%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    8.4 (weak base)

    Molecular weight
    148.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point

    • 181.00 °C. @ 760.00 mm Hg

    Flash point

    • 51.3 ˚C est.

    Solubility expt.

    • soluble in water at 1000 mg/L, white petrolatum 250 g/kg at 20oC, acetone and 95% ethanol at 20oC

  • Synonyms

    • 3-Mercapto-3-methylbutyl formate
    • 50746-10-6
    • 3-Methyl-3-sulfanylbutyl formate
    • (3-methyl-3-sulfanylbutyl) formate
    • 3-mercapto-3-methylbutylformate
    • 3-Mercapto-3-methylbutyl formate (ester)
    • UNII-52GQ058752
    • 52GQ058752
    • FEMA NO. 3855
    • Formic acid 3-mercapto-3-methyl-butyl ester
    • 1-Butanol, 3-mercapto-3-methyl-, 1-formate
    • FEMA 3855
    • DTXSID60198790
    • 3-METHYL-3-THIOBUTYL FORMATE
    • 3-MERCAPTO-3-METHYLBUTYL FORMATE [FHFI]
    • 3-mercapto-3-methyl butyl formate
    • MFCD08457872
    • SCHEMBL3504407
    • DTXCID20121281
    • CHEBI:191604
    • (3-methyl-3-sulanylbutyl) ormate
    • 3-Methyl-3-sulphanylbutyl formate
    • 3-Methyl-3-sulfanylbutyl formate #
    • 3-Mercapto-3-methylbutyl formic acid
    • 3-Methyl-3-sulfanylbutyl formic acid
    • 3-Methyl-3-sulphanylbutyl formic acid
    • AKOS006288255
    • DS-11256
    • NS00126118
    • D70907
    • 3-Mercapto-3-methyl-1-butyl-1-formate, AldrichCPR
    • Q27261006
    • 3-Mercapto-3-methylbutyl formate, analytical reference material

  • Applications

    3-Mercapto-3-methylbutyl formate (CAS 50746-10-6) is encountered primarily as an odorant and fragrance-building block; in perfumery it can carry sulfur-containing notes and may function as a fixative or fragrance modifier. In cosmetics and personal care, it may be used as a fragrance ingredient within formulations; in household products such as cleaners and air fresheners, it serves as a fragrance additive. It is also evaluated as an intermediate in fragrance synthesis for generating sulfur-containing aroma compounds, and in industrial manufacturing contexts as a specialty fragrance precursor for scent-release applications in coatings or inks. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 135.84
    methanol 173.07
    isopropanol 82.62
    water 18.91
    ethyl acetate 81.33
    n-propanol 90.02
    acetone 121.69
    n-butanol 62.0
    acetonitrile 72.42
    DMF 196.69
    toluene 10.09
    isobutanol 59.05
    1,4-dioxane 99.86
    methyl acetate 112.5
    THF 199.71
    2-butanone 101.29
    n-pentanol 34.66
    sec-butanol 73.47
    n-hexane 1.83
    ethylene glycol 105.51
    NMP 307.41
    cyclohexane 2.78
    DMSO 178.35
    n-butyl acetate 74.3
    n-octanol 43.86
    chloroform 154.53
    n-propyl acetate 56.28
    acetic acid 353.46
    dichloromethane 109.26
    cyclohexanone 129.44
    propylene glycol 154.25
    isopropyl acetate 52.98
    DMAc 195.59
    2-ethoxyethanol 96.49
    isopentanol 43.37
    n-heptane 3.6
    ethyl formate 64.25
    1,2-dichloroethane 54.15
    n-hexanol 69.5
    2-methoxyethanol 203.01
    isobutyl acetate 39.99
    tetrachloromethane 21.57
    n-pentyl acetate 44.83
    transcutol 298.89
    n-heptanol 44.69
    ethylbenzene 10.44
    MIBK 44.36
    2-propoxyethanol 159.64
    tert-butanol 100.05
    MTBE 36.14
    2-butoxyethanol 94.74
    propionic acid 188.12
    o-xylene 15.57
    formic acid 199.77
    diethyl ether 22.37
    m-xylene 15.01
    p-xylene 19.41
    chlorobenzene 32.4
    dimethyl carbonate 56.94
    n-octane 1.99
    formamide 193.85
    cyclopentanone 218.54
    2-pentanone 61.74
    anisole 45.2
    cyclopentyl methyl ether 64.08
    gamma-butyrolactone 278.08
    1-methoxy-2-propanol 163.8
    pyridine 69.65
    3-pentanone 49.68
    furfural 234.78
    n-dodecane 2.5
    diethylene glycol 169.74
    diisopropyl ether 9.97
    tert-amyl alcohol 85.74
    acetylacetone 117.84
    n-hexadecane 2.67
    acetophenone 72.13
    methyl propionate 88.47
    isopentyl acetate 73.99
    trichloroethylene 176.79
    n-nonanol 39.13
    cyclohexanol 61.12
    benzyl alcohol 52.4
    2-ethylhexanol 43.04
    isooctanol 35.04
    dipropyl ether 26.08
    1,2-dichlorobenzene 46.71
    ethyl lactate 72.66
    propylene carbonate 179.43
    n-methylformamide 139.53
    2-pentanol 40.23
    n-pentane 1.87
    1-propoxy-2-propanol 116.83
    1-methoxy-2-propyl acetate 108.96
    2-(2-methoxypropoxy) propanol 127.35
    mesitylene 11.88
    ε-caprolactone 138.68
    p-cymene 19.51
    epichlorohydrin 187.05
    1,1,1-trichloroethane 72.53
    2-aminoethanol 148.29
    morpholine-4-carbaldehyde 225.44
    sulfolane 348.72
    2,2,4-trimethylpentane 2.86
    2-methyltetrahydrofuran 115.87
    n-hexyl acetate 75.77
    isooctane 2.24
    2-(2-butoxyethoxy)ethanol 141.15
    sec-butyl acetate 39.66
    tert-butyl acetate 75.93
    decalin 3.38
    glycerin 222.61
    diglyme 188.05
    acrylic acid 197.13
    isopropyl myristate 34.55
    n-butyric acid 150.79
    acetyl acetate 80.16
    di(2-ethylhexyl) phthalate 51.04
    ethyl propionate 54.05
    nitromethane 333.44
    1,2-diethoxyethane 47.46
    benzonitrile 52.21
    trioctyl phosphate 37.05
    1-bromopropane 19.33
    gamma-valerolactone 254.64
    n-decanol 30.77
    triethyl phosphate 41.35
    4-methyl-2-pentanol 28.28
    propionitrile 55.73
    vinylene carbonate 139.21
    1,1,2-trichlorotrifluoroethane 274.16
    DMS 83.79
    cumene 13.58
    2-octanol 28.38
    2-hexanone 46.68
    octyl acetate 47.4
    limonene 28.05
    1,2-dimethoxyethane 97.54
    ethyl orthosilicate 35.26
    tributyl phosphate 43.76
    diacetone alcohol 142.25
    N,N-dimethylaniline 40.78
    acrylonitrile 88.5
    aniline 42.99
    1,3-propanediol 136.68
    bromobenzene 24.41
    dibromomethane 55.68
    1,1,2,2-tetrachloroethane 151.87
    2-methyl-cyclohexyl acetate 70.1
    tetrabutyl urea 55.95
    diisobutyl methanol 27.27
    2-phenylethanol 74.6
    styrene 10.93
    dioctyl adipate 63.16
    dimethyl sulfate 117.98
    ethyl butyrate 56.55
    methyl lactate 114.87
    butyl lactate 67.08
    diethyl carbonate 45.22
    propanediol butyl ether 124.14
    triethyl orthoformate 42.85
    p-tert-butyltoluene 21.11
    methyl 4-tert-butylbenzoate 106.67
    morpholine 130.15
    tert-butylamine 42.2
    n-dodecanol 23.88
    dimethoxymethane 85.17
    ethylene carbonate 97.03
    cyrene 148.31
    2-ethoxyethyl acetate 70.98
    2-ethylhexyl acetate 53.85
    1,2,4-trichlorobenzene 73.62
    4-methylpyridine 59.38
    dibutyl ether 22.49
    2,6-dimethyl-4-heptanol 27.27
    DEF 75.55
    dimethyl isosorbide 210.0
    tetrachloroethylene 99.79
    eugenol 106.8
    triacetin 118.52
    span 80 125.8
    1,4-butanediol 52.6
    1,1-dichloroethane 61.12
    2-methyl-1-pentanol 32.13
    methyl formate 108.64
    2-methyl-1-butanol 49.39
    n-decane 3.46
    butyronitrile 41.3
    3,7-dimethyl-1-octanol 46.04
    1-chlorooctane 17.09
    1-chlorotetradecane 7.98
    n-nonane 3.0
    undecane 2.91
    tert-butylcyclohexane 4.23
    cyclooctane 1.39
    cyclopentanol 110.78
    tetrahydropyran 62.99
    tert-amyl methyl ether 34.96
    2,5,8-trioxanonane 156.32
    1-hexene 7.18
    2-isopropoxyethanol 69.78
    2,2,2-trifluoroethanol 176.39
    methyl butyrate 71.77

    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