3-Mercapto-2-methylpentan-1-ol

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  • Identifiers

    CAS number
    227456-27-1

    Molecular formula
    C6H14OS

    SMILES
    CCC(C(C)CO)S

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 85.23%
    Meaty 58.01%
    Onion 57.7%
    Savory 49.97%
    Tropical 47.59%
    Fruity 46.27%
    Grapefruit 44.86%
    Roasted 44.62%
    Alliaceous 43.13%
    Black currant 37.4%

     

    Flavor
    Sulfurous 65.45%
    Onion 52.99%
    Meaty 35.13%
    Sulfury 27.71%
    Roasted 25.83%
    Fishy 24.94%
    Vegetable 24.6%
    Bloody 22.41%
    Glue 22.07%
    Cooked 21.26%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    9.29 (weak base)

    Molecular weight
    134.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point

    • 50.00 °C. @ 0.50 mm Hg

    Flash point

    • 77.36 ˚C est.

    Solubility expt.

    • slightly
    • Slightly soluble in water; soluble in organic solvents
    • soluble (in ethanol)

  • Synonyms

    • 227456-27-1
    • 3-Mercapto-2-methylpenta-1-ol
    • 3-mercapto-2-methylpentan-1-ol
    • 2-methyl-3-sulfanylpentan-1-ol
    • 3-mercapto-2-methylpentanol
    • 1-Pentanol, 3-mercapto-2-methyl-
    • FEMA no. 3996
    • UNII-7XRY329G5S
    • 7XRY329G5S
    • 3-mercapto-2-methyl-1-pentanol
    • 3-Mercapto-2-methylpentan-1-ol (racemic)
    • 3-Mercapto-2-methylpentan-1-ol, (+/-)-
    • 3-Mercapto-2-methylpentan-1-ol (racemic) [FHFI]
    • DTXSID20870267
    • MFCD08741458
    • SCHEMBL1011492
    • 2-methyl-3-sulanylpentan-1-ol
    • DTXCID50818036
    • 2-Methyl-3-sulphanylpentan-1-ol
    • CHEBI:193636
    • AKOS006291547
    • M3274
    • NS00121816
    • A10541
    • Q27268990
    • 607-151-7
    • 927-385-6

  • Applications

    3-Mercapto-2-methylpentan-1-ol, CAS 227456-27-1, is a bifunctional sulfur-containing alcohol featuring a thiol (-SH) and a hydroxyl (-OH) group, and is commonly used as an intermediate in organic synthesis. In fragrance and cosmetics, it may be employed as a fragrance ingredient or odorant intermediate for formulation. In polymers and plastics, it can participate in thiol-ene chemistry to form thioether linkages and may serve as a functional thiol-containing monomer or crosslinking agent to tailor network properties in coatings such as polyurethane, epoxy, and UV-curable resins. In coatings, inks, and adhesives, it can act as a reactive monomer or crosslinking component to influence cure kinetics and adhesion. In industrial manufacturing, it is often evaluated as an intermediate for the synthesis of sulfur-containing compounds and specialty chemicals. For household cleaning and consumer products, it may be used as an odorant or fragrance component, depending on formulation and regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 468.04
    methanol 584.52
    isopropanol 362.48
    water 10.21
    ethyl acetate 95.23
    n-propanol 312.48
    acetone 144.62
    n-butanol 250.19
    acetonitrile 113.39
    DMF 199.53
    toluene 27.64
    isobutanol 210.18
    1,4-dioxane 413.61
    methyl acetate 130.89
    THF 483.08
    2-butanone 128.24
    n-pentanol 150.54
    sec-butanol 212.78
    n-hexane 6.35
    ethylene glycol 181.93
    NMP 211.93
    cyclohexane 12.27
    DMSO 393.88
    n-butyl acetate 133.12
    n-octanol 86.97
    chloroform 200.71
    n-propyl acetate 82.71
    acetic acid 321.17
    dichloromethane 126.62
    cyclohexanone 226.76
    propylene glycol 178.0
    isopropyl acetate 66.66
    DMAc 121.96
    2-ethoxyethanol 242.99
    isopentanol 183.54
    n-heptane 11.38
    ethyl formate 97.28
    1,2-dichloroethane 85.51
    n-hexanol 244.77
    2-methoxyethanol 439.64
    isobutyl acetate 60.9
    tetrachloromethane 70.34
    n-pentyl acetate 83.91
    transcutol 476.05
    n-heptanol 118.58
    ethylbenzene 19.36
    MIBK 74.91
    2-propoxyethanol 339.89
    tert-butanol 362.52
    MTBE 142.95
    2-butoxyethanol 193.11
    propionic acid 199.57
    o-xylene 30.57
    formic acid 194.12
    diethyl ether 90.7
    m-xylene 31.41
    p-xylene 27.94
    chlorobenzene 61.44
    dimethyl carbonate 25.41
    n-octane 5.6
    formamide 167.02
    cyclopentanone 272.98
    2-pentanone 96.45
    anisole 65.62
    cyclopentyl methyl ether 138.03
    gamma-butyrolactone 287.71
    1-methoxy-2-propanol 263.53
    pyridine 153.71
    3-pentanone 54.69
    furfural 244.02
    n-dodecane 5.14
    diethylene glycol 326.7
    diisopropyl ether 32.69
    tert-amyl alcohol 225.34
    acetylacetone 112.92
    n-hexadecane 5.57
    acetophenone 69.26
    methyl propionate 66.2
    isopentyl acetate 112.31
    trichloroethylene 193.16
    n-nonanol 74.49
    cyclohexanol 172.48
    benzyl alcohol 82.71
    2-ethylhexanol 109.02
    isooctanol 92.95
    dipropyl ether 71.59
    1,2-dichlorobenzene 62.89
    ethyl lactate 56.85
    propylene carbonate 128.16
    n-methylformamide 154.54
    2-pentanol 132.89
    n-pentane 7.9
    1-propoxy-2-propanol 228.42
    1-methoxy-2-propyl acetate 123.85
    2-(2-methoxypropoxy) propanol 136.18
    mesitylene 24.53
    ε-caprolactone 187.67
    p-cymene 32.56
    epichlorohydrin 235.21
    1,1,1-trichloroethane 113.97
    2-aminoethanol 286.49
    morpholine-4-carbaldehyde 256.19
    sulfolane 358.07
    2,2,4-trimethylpentane 8.82
    2-methyltetrahydrofuran 280.86
    n-hexyl acetate 107.92
    isooctane 8.54
    2-(2-butoxyethoxy)ethanol 203.35
    sec-butyl acetate 51.85
    tert-butyl acetate 90.86
    decalin 8.43
    glycerin 248.05
    diglyme 304.35
    acrylic acid 167.83
    isopropyl myristate 44.55
    n-butyric acid 224.68
    acetyl acetate 64.22
    di(2-ethylhexyl) phthalate 51.76
    ethyl propionate 48.43
    nitromethane 257.7
    1,2-diethoxyethane 128.62
    benzonitrile 94.69
    trioctyl phosphate 46.92
    1-bromopropane 49.04
    gamma-valerolactone 325.74
    n-decanol 55.01
    triethyl phosphate 42.11
    4-methyl-2-pentanol 83.73
    propionitrile 100.81
    vinylene carbonate 116.54
    1,1,2-trichlorotrifluoroethane 223.23
    DMS 64.83
    cumene 22.38
    2-octanol 70.8
    2-hexanone 92.95
    octyl acetate 59.19
    limonene 51.28
    1,2-dimethoxyethane 261.26
    ethyl orthosilicate 43.66
    tributyl phosphate 48.21
    diacetone alcohol 153.43
    N,N-dimethylaniline 46.72
    acrylonitrile 121.06
    aniline 83.79
    1,3-propanediol 364.89
    bromobenzene 45.72
    dibromomethane 87.16
    1,1,2,2-tetrachloroethane 167.68
    2-methyl-cyclohexyl acetate 79.95
    tetrabutyl urea 57.14
    diisobutyl methanol 64.57
    2-phenylethanol 118.25
    styrene 22.93
    dioctyl adipate 62.11
    dimethyl sulfate 57.79
    ethyl butyrate 73.98
    methyl lactate 71.53
    butyl lactate 85.87
    diethyl carbonate 44.88
    propanediol butyl ether 163.33
    triethyl orthoformate 61.37
    p-tert-butyltoluene 34.05
    methyl 4-tert-butylbenzoate 91.18
    morpholine 399.83
    tert-butylamine 183.18
    n-dodecanol 42.36
    dimethoxymethane 112.94
    ethylene carbonate 98.66
    cyrene 124.4
    2-ethoxyethyl acetate 105.96
    2-ethylhexyl acetate 83.07
    1,2,4-trichlorobenzene 85.5
    4-methylpyridine 119.13
    dibutyl ether 51.42
    2,6-dimethyl-4-heptanol 64.57
    DEF 92.62
    dimethyl isosorbide 193.08
    tetrachloroethylene 146.32
    eugenol 106.77
    triacetin 88.38
    span 80 138.9
    1,4-butanediol 144.18
    1,1-dichloroethane 96.98
    2-methyl-1-pentanol 114.1
    methyl formate 103.24
    2-methyl-1-butanol 158.72
    n-decane 8.02
    butyronitrile 116.76
    3,7-dimethyl-1-octanol 78.34
    1-chlorooctane 35.14
    1-chlorotetradecane 14.47
    n-nonane 7.27
    undecane 6.22
    tert-butylcyclohexane 10.42
    cyclooctane 4.94
    cyclopentanol 232.29
    tetrahydropyran 265.02
    tert-amyl methyl ether 83.16
    2,5,8-trioxanonane 216.79
    1-hexene 25.41
    2-isopropoxyethanol 166.11
    2,2,2-trifluoroethanol 121.62
    methyl butyrate 77.39

    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