2-Mercapto-3-butanol

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  • Identifiers

    CAS number
    54812-86-1

    Molecular formula
    C4H10OS

    SMILES
    CC(C(C)S)O

  • Odor profile

    Fragrance
    Sulfurous 88.69%
    Meaty 87.46%
    Roasted 71.73%
    Savory 65.02%
    Onion 63.84%
    Alliaceous 48.49%
    Beefy 45.91%
    Burnt 42.85%
    Garlic 42.67%
    Cooked 39.06%

     

    Flavor
    Sulfurous 51.03%
    Onion 50.12%
    Meaty 36.73%
    Odorless 29.57%
    Sulfury 27.43%
    Fishy 26.93%
    Roasted 25.22%
    Cooked 21.0%
    Glue 20.64%
    Very slight 20.55%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.7

    pKa est.
    9.74 (weak base)

    Molecular weight
    106.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    166°C

    Flash point

    • 53.68 ˚C est.

    Solubility expt.

    • insoluble in water; miscible in alcohol and fat

  • Synonyms

    • 3-Mercapto-2-butanol
    • 54812-86-1
    • 3-sulfanylbutan-2-ol
    • 2-Mercapto-3-butanol
    • 2-Butanol, 3-mercapto-
    • 2-Hydroxy-3-butanethiol
    • 3-Hydroxy-2-butanethiol
    • 3-mercaptobutan-2-ol
    • MFCD00010271
    • 3-sulanylbutan-2-ol
    • SCHEMBL152116
    • FEMA 3502
    • DTXSID80865891
    • CHEBI:193944
    • (R*,S*)-2-mercapto-3-butanol
    • AKOS015897453
    • SB46663
    • AS-57362
    • DB-003283
    • M1843
    • NS00057689
    • EN300-94822
    • D91539

  • Applications

    2-Mercapto-3-butanol (CAS 54812-86-1) is typically used as an organic-synthesis intermediate to make sulfur- and hydroxyl-containing fine chemicals. In the polymer and coatings industries, it can serve as a thiol-based crosslinker or chain-terminating agent for thiol-ene and epoxy formulations, enabling network formation and viscosity control. It may be used as a precursor for sulfur-containing fragrances and as an odorant or fragrance ingredient in perfumery and cosmetics, subject to regulatory limits. In radical polymerization systems, it can act as a chain-transfer agent, helping to tailor molecular weight and polymer properties for plastics, coatings, and inks. It can also function as a versatile intermediate in specialty chemical synthesis, where the SH and OH functionalities allow further functionalization. It may be used in cleaning and household-product formulations as a scent component or reactant for formulation adjustments, again subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 426.8
    methanol 629.56
    isopropanol 265.97
    water 127.13
    ethyl acetate 71.0
    n-propanol 277.11
    acetone 120.81
    n-butanol 241.88
    acetonitrile 100.15
    DMF 205.52
    toluene 11.9
    isobutanol 169.59
    1,4-dioxane 191.32
    methyl acetate 92.4
    THF 215.42
    2-butanone 96.52
    n-pentanol 146.62
    sec-butanol 223.45
    n-hexane 7.64
    ethylene glycol 265.67
    NMP 160.21
    cyclohexane 8.73
    DMSO 176.8
    n-butyl acetate 48.26
    n-octanol 81.68
    chloroform 95.43
    n-propyl acetate 44.1
    acetic acid 411.7
    dichloromethane 57.22
    cyclohexanone 103.78
    propylene glycol 293.65
    isopropyl acetate 43.69
    DMAc 180.71
    2-ethoxyethanol 252.33
    isopentanol 159.96
    n-heptane 10.11
    ethyl formate 77.41
    1,2-dichloroethane 34.03
    n-hexanol 142.88
    2-methoxyethanol 444.9
    isobutyl acetate 29.11
    tetrachloromethane 37.95
    n-pentyl acetate 50.36
    transcutol 385.44
    n-heptanol 99.84
    ethylbenzene 9.22
    MIBK 44.15
    2-propoxyethanol 225.86
    tert-butanol 254.75
    MTBE 82.16
    2-butoxyethanol 176.73
    propionic acid 225.08
    o-xylene 16.11
    formic acid 363.98
    diethyl ether 61.59
    m-xylene 13.35
    p-xylene 14.63
    chlorobenzene 21.61
    dimethyl carbonate 25.38
    n-octane 4.48
    formamide 322.9
    cyclopentanone 137.27
    2-pentanone 68.82
    anisole 39.12
    cyclopentyl methyl ether 72.19
    gamma-butyrolactone 139.74
    1-methoxy-2-propanol 248.33
    pyridine 79.17
    3-pentanone 46.47
    furfural 151.63
    n-dodecane 3.87
    diethylene glycol 267.24
    diisopropyl ether 19.4
    tert-amyl alcohol 207.35
    acetylacetone 71.95
    n-hexadecane 3.93
    acetophenone 41.9
    methyl propionate 59.64
    isopentyl acetate 44.36
    trichloroethylene 74.5
    n-nonanol 70.54
    cyclohexanol 121.53
    benzyl alcohol 67.6
    2-ethylhexanol 67.27
    isooctanol 72.59
    dipropyl ether 37.62
    1,2-dichlorobenzene 23.16
    ethyl lactate 46.12
    propylene carbonate 71.49
    n-methylformamide 181.86
    2-pentanol 127.34
    n-pentane 9.45
    1-propoxy-2-propanol 148.13
    1-methoxy-2-propyl acetate 59.83
    2-(2-methoxypropoxy) propanol 117.67
    mesitylene 10.48
    ε-caprolactone 99.34
    p-cymene 14.46
    epichlorohydrin 114.49
    1,1,1-trichloroethane 41.98
    2-aminoethanol 385.77
    morpholine-4-carbaldehyde 193.36
    sulfolane 141.94
    2,2,4-trimethylpentane 7.45
    2-methyltetrahydrofuran 137.18
    n-hexyl acetate 68.28
    isooctane 4.93
    2-(2-butoxyethoxy)ethanol 173.99
    sec-butyl acetate 30.37
    tert-butyl acetate 50.73
    decalin 5.18
    glycerin 365.19
    diglyme 227.71
    acrylic acid 200.23
    isopropyl myristate 25.84
    n-butyric acid 212.53
    acetyl acetate 46.7
    di(2-ethylhexyl) phthalate 36.51
    ethyl propionate 33.41
    nitromethane 235.23
    1,2-diethoxyethane 71.87
    benzonitrile 42.56
    trioctyl phosphate 29.28
    1-bromopropane 21.1
    gamma-valerolactone 181.23
    n-decanol 48.1
    triethyl phosphate 25.96
    4-methyl-2-pentanol 66.86
    propionitrile 73.12
    vinylene carbonate 63.89
    1,1,2-trichlorotrifluoroethane 186.37
    DMS 36.5
    cumene 11.29
    2-octanol 58.05
    2-hexanone 50.88
    octyl acetate 38.23
    limonene 23.8
    1,2-dimethoxyethane 189.8
    ethyl orthosilicate 27.13
    tributyl phosphate 28.59
    diacetone alcohol 122.08
    N,N-dimethylaniline 33.09
    acrylonitrile 85.94
    aniline 61.73
    1,3-propanediol 381.37
    bromobenzene 13.18
    dibromomethane 37.07
    1,1,2,2-tetrachloroethane 73.67
    2-methyl-cyclohexyl acetate 42.95
    tetrabutyl urea 35.75
    diisobutyl methanol 33.58
    2-phenylethanol 68.92
    styrene 10.46
    dioctyl adipate 40.02
    dimethyl sulfate 40.25
    ethyl butyrate 37.24
    methyl lactate 76.87
    butyl lactate 60.75
    diethyl carbonate 24.49
    propanediol butyl ether 168.3
    triethyl orthoformate 34.99
    p-tert-butyltoluene 15.16
    methyl 4-tert-butylbenzoate 66.19
    morpholine 229.46
    tert-butylamine 122.26
    n-dodecanol 33.93
    dimethoxymethane 90.29
    ethylene carbonate 53.12
    cyrene 100.57
    2-ethoxyethyl acetate 66.13
    2-ethylhexyl acetate 34.43
    1,2,4-trichlorobenzene 34.0
    4-methylpyridine 61.73
    dibutyl ether 33.61
    2,6-dimethyl-4-heptanol 33.58
    DEF 82.75
    dimethyl isosorbide 124.59
    tetrachloroethylene 74.21
    eugenol 82.01
    triacetin 67.98
    span 80 117.25
    1,4-butanediol 170.91
    1,1-dichloroethane 38.37
    2-methyl-1-pentanol 111.18
    methyl formate 102.88
    2-methyl-1-butanol 159.83
    n-decane 6.29
    butyronitrile 78.81
    3,7-dimethyl-1-octanol 61.6
    1-chlorooctane 20.71
    1-chlorotetradecane 8.56
    n-nonane 5.83
    undecane 4.72
    tert-butylcyclohexane 6.62
    cyclooctane 3.8
    cyclopentanol 159.8
    tetrahydropyran 113.2
    tert-amyl methyl ether 64.44
    2,5,8-trioxanonane 166.46
    1-hexene 20.55
    2-isopropoxyethanol 155.21
    2,2,2-trifluoroethanol 180.79
    methyl butyrate 50.58

    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