4-Mercapto-3-methyl-2-butanol

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  • Identifiers

    CAS number
    33959-27-2

    Molecular formula
    C5H12OS

    SMILES
    CC(CS)C(C)O

  • Odor profile

    Fragrance
    Sulfurous 85.11%
    Meaty 68.86%
    Onion 61.97%
    Fruity 61.55%
    Savory 53.29%
    Tropical 51.29%
    Roasted 49.96%
    Grapefruit 45.2%
    Alliaceous 44.4%
    Black currant 41.41%

     

    Flavor
    Sulfurous 51.46%
    Onion 49.94%
    Meaty 30.71%
    Fishy 25.78%
    Roasted 25.02%
    Odorless 24.73%
    Sulfury 23.98%
    Vegetable 22.25%
    Tropical 22.18%
    Bloody 21.56%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.1

    pKa est.
    9.11 (weak base)

    Molecular weight
    120.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    190°C

    Flash point

    • 66.2 ˚C est.

    Solubility expt.

    • Soluble in water
    • Soluble (in ethanol)

  • Synonyms

    • 4-mercapto-3-methyl-2-butanol
    • 4-mercapto-3-methylbutan-2-ol
    • Fema No. 4698
    • 39ZUV0K5ZO
    • 4-Thio-3-methyl-2-butanol
    • 3-Methyl-4-sulfanyl-2-butanol
    • UNII-39ZUV0K5ZO
    • 33959-27-2
    • 3-Methyl-4-sulfanylbutan-2-ol
    • SCHEMBL17220922
    • DTXSID901019790
    • NS00120340

  • Applications

    4-Mercapto-3-methyl-2-butanol (CAS 33959-27-2) is viewed as a sulfur-containing intermediate and fragrance-building block, with applications in perfumery and cosmetics where the thiol group can contribute distinctive notes. It is also used as an intermediate in organic synthesis to prepare thiolated derivatives and to serve as a linking or monomer partner in polymer systems, including coatings and inks. In coatings and inks, it can participate as part of thiol-functional networks to initiate curing or reinforce polymer matrices. In adhesives, it may be used to enhance bonding through thiol-containing linkages such as thiol-ene or related chemistry. In industrial manufacturing, it can serve as a precursor for sulfur-containing compounds or as an additive to tailor material properties. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 566.98
    methanol 816.65
    isopropanol 317.73
    water 19.41
    ethyl acetate 81.98
    n-propanol 319.57
    acetone 161.06
    n-butanol 299.26
    acetonitrile 102.11
    DMF 139.44
    toluene 19.98
    isobutanol 199.06
    1,4-dioxane 305.52
    methyl acetate 93.09
    THF 423.56
    2-butanone 115.49
    n-pentanol 185.36
    sec-butanol 215.75
    n-hexane 18.29
    ethylene glycol 172.26
    NMP 159.82
    cyclohexane 22.38
    DMSO 257.25
    n-butyl acetate 114.01
    n-octanol 92.52
    chloroform 150.91
    n-propyl acetate 69.49
    acetic acid 352.79
    dichloromethane 106.23
    cyclohexanone 166.89
    propylene glycol 166.49
    isopropyl acetate 55.24
    DMAc 103.02
    2-ethoxyethanol 252.74
    isopentanol 196.86
    n-heptane 23.29
    ethyl formate 78.07
    1,2-dichloroethane 66.51
    n-hexanol 241.2
    2-methoxyethanol 417.69
    isobutyl acetate 50.46
    tetrachloromethane 52.15
    n-pentyl acetate 75.13
    transcutol 536.66
    n-heptanol 119.01
    ethylbenzene 13.75
    MIBK 62.46
    2-propoxyethanol 294.46
    tert-butanol 302.58
    MTBE 129.17
    2-butoxyethanol 180.64
    propionic acid 179.43
    o-xylene 21.09
    formic acid 231.82
    diethyl ether 129.38
    m-xylene 20.55
    p-xylene 21.5
    chlorobenzene 40.22
    dimethyl carbonate 15.65
    n-octane 8.71
    formamide 190.68
    cyclopentanone 194.45
    2-pentanone 93.41
    anisole 49.28
    cyclopentyl methyl ether 127.08
    gamma-butyrolactone 183.25
    1-methoxy-2-propanol 218.62
    pyridine 108.98
    3-pentanone 55.06
    furfural 168.38
    n-dodecane 6.44
    diethylene glycol 279.9
    diisopropyl ether 35.67
    tert-amyl alcohol 211.36
    acetylacetone 87.04
    n-hexadecane 6.78
    acetophenone 49.45
    methyl propionate 52.72
    isopentyl acetate 87.03
    trichloroethylene 120.39
    n-nonanol 79.79
    cyclohexanol 161.12
    benzyl alcohol 63.72
    2-ethylhexanol 112.11
    isooctanol 87.3
    dipropyl ether 86.93
    1,2-dichlorobenzene 37.4
    ethyl lactate 42.27
    propylene carbonate 87.78
    n-methylformamide 121.71
    2-pentanol 145.31
    n-pentane 20.81
    1-propoxy-2-propanol 199.68
    1-methoxy-2-propyl acetate 92.59
    2-(2-methoxypropoxy) propanol 133.33
    mesitylene 16.5
    ε-caprolactone 135.94
    p-cymene 24.17
    epichlorohydrin 157.04
    1,1,1-trichloroethane 70.72
    2-aminoethanol 273.21
    morpholine-4-carbaldehyde 190.44
    sulfolane 198.45
    2,2,4-trimethylpentane 11.79
    2-methyltetrahydrofuran 243.65
    n-hexyl acetate 95.92
    isooctane 9.73
    2-(2-butoxyethoxy)ethanol 194.92
    sec-butyl acetate 44.95
    tert-butyl acetate 70.0
    decalin 9.72
    glycerin 218.6
    diglyme 265.91
    acrylic acid 145.09
    isopropyl myristate 39.03
    n-butyric acid 197.89
    acetyl acetate 51.55
    di(2-ethylhexyl) phthalate 47.12
    ethyl propionate 41.34
    nitromethane 197.75
    1,2-diethoxyethane 139.47
    benzonitrile 62.62
    trioctyl phosphate 38.62
    1-bromopropane 51.45
    gamma-valerolactone 224.93
    n-decanol 57.44
    triethyl phosphate 35.9
    4-methyl-2-pentanol 83.19
    propionitrile 80.39
    vinylene carbonate 74.76
    1,1,2-trichlorotrifluoroethane 160.88
    DMS 47.99
    cumene 16.71
    2-octanol 68.06
    2-hexanone 86.64
    octyl acetate 52.39
    limonene 42.84
    1,2-dimethoxyethane 236.78
    ethyl orthosilicate 38.62
    tributyl phosphate 42.31
    diacetone alcohol 114.9
    N,N-dimethylaniline 37.37
    acrylonitrile 80.39
    aniline 67.24
    1,3-propanediol 333.22
    bromobenzene 27.38
    dibromomethane 78.56
    1,1,2,2-tetrachloroethane 109.82
    2-methyl-cyclohexyl acetate 67.4
    tetrabutyl urea 49.2
    diisobutyl methanol 55.33
    2-phenylethanol 88.99
    styrene 16.29
    dioctyl adipate 57.7
    dimethyl sulfate 30.19
    ethyl butyrate 68.24
    methyl lactate 52.76
    butyl lactate 72.94
    diethyl carbonate 38.58
    propanediol butyl ether 160.4
    triethyl orthoformate 56.93
    p-tert-butyltoluene 24.23
    methyl 4-tert-butylbenzoate 69.8
    morpholine 321.11
    tert-butylamine 179.84
    n-dodecanol 42.82
    dimethoxymethane 90.73
    ethylene carbonate 64.3
    cyrene 103.12
    2-ethoxyethyl acetate 94.59
    2-ethylhexyl acetate 69.91
    1,2,4-trichlorobenzene 50.78
    4-methylpyridine 82.46
    dibutyl ether 63.81
    2,6-dimethyl-4-heptanol 55.33
    DEF 78.91
    dimethyl isosorbide 166.44
    tetrachloroethylene 106.81
    eugenol 85.3
    triacetin 83.94
    span 80 136.9
    1,4-butanediol 150.86
    1,1-dichloroethane 69.42
    2-methyl-1-pentanol 138.2
    methyl formate 74.51
    2-methyl-1-butanol 178.65
    n-decane 10.96
    butyronitrile 104.45
    3,7-dimethyl-1-octanol 80.56
    1-chlorooctane 35.43
    1-chlorotetradecane 14.86
    n-nonane 10.55
    undecane 8.04
    tert-butylcyclohexane 12.12
    cyclooctane 7.88
    cyclopentanol 203.41
    tetrahydropyran 249.9
    tert-amyl methyl ether 83.43
    2,5,8-trioxanonane 206.48
    1-hexene 49.02
    2-isopropoxyethanol 156.02
    2,2,2-trifluoroethanol 108.85
    methyl butyrate 61.59

    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