2-Mercapto-2-methylpentan-1-ol

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  • Identifiers

    CAS number
    258823-39-1

    Molecular formula
    C6H14OS

    SMILES
    CCCC(C)(CO)S

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 71.65%
    Meaty 56.22%
    Grapefruit 49.41%
    Savory 41.61%
    Onion 37.5%
    Roasted 36.83%
    Black currant 30.89%
    Tropical 28.23%
    Citrus 27.36%
    Vegetable 26.04%

     

    Flavor
    Sulfurous 68.51%
    Meaty 42.36%
    Onion 39.86%
    Sulfury 37.78%
    Roasted 32.33%
    Fishy 25.84%
    Burnt 25.11%
    Vegetable 24.95%
    Box tree 23.65%
    Catty 23.4%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.3

    pKa est.
    9.53 (weak base)

    Molecular weight
    134.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point

    • 57.00 to 59.00 °C. @ 0.60 mm Hg

    Flash point

    • 73.87 ˚C est.

    Solubility expt.

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

  • Synonyms

    • 258823-39-1
    • 2-MERCAPTO-2-METHYLPENTAN-1-OL
    • 2-MERCAPTO-2-METHYL-1-PENTANOL
    • 2-METHYL-2-SULFANYLPENTAN-1-OL
    • 1-Pentanol, 2-mercapto-2-methyl-
    • UNII-600J834MPF
    • 600J834MPF
    • 1-Pentanol,2-mercapto-2-methyl-
    • (+/-)2-Mercapto-2-methylpentan-1-ol
    • FEMA NO. 3995
    • DTXSID00888264
    • 2-MERCAPTO-2-METHYLPENTAN-1-OL, (+/-)-
    • 2-methyl-2-sulfanyl-pentan-1-ol
    • SCHEMBL1245834
    • 2-methyl-2-sulanylpentan-1-ol
    • CHEBI:193634
    • KMWFJTAZFAREIH-UHFFFAOYSA-N
    • DTXCID201027544
    • NS00122903
    • EN300-7593187
    • (+/-)2-MERCAPTO-2-METHYLPENTAN-1-OL [FHFI]
    • Q27263129
    • (+/-)-2-MERCAPTO-2-METHYLPENTAN-1-OL [FHFI]

  • Applications

    2-Mercapto-2-methylpentan-1-ol (CAS 258823-39-1) is primarily used as an organic synthesis intermediate in several industries, notably fragrance/odorant chemistry and pharmaceutical development. It provides a sulfur-containing building block for the preparation of thiol-bearing fragrance compounds and related cosmetic ingredients, and its thiol group enables functionalization in polymer, coating, and adhesive formulations through crosslinking or surface modification. The molecule’s hydroxyl group allows further derivatization to tune reactivity and formulation compatibility in cosmetic and personal care matrices. Additionally, it is sometimes evaluated as a precursor for specialty intermediates in broader materials and industrial applications, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 458.73
    methanol 607.84
    isopropanol 327.56
    water 20.87
    ethyl acetate 99.05
    n-propanol 335.21
    acetone 124.4
    n-butanol 287.66
    acetonitrile 79.91
    DMF 151.01
    toluene 27.21
    isobutanol 215.38
    1,4-dioxane 295.78
    methyl acetate 110.65
    THF 369.8
    2-butanone 115.52
    n-pentanol 166.11
    sec-butanol 242.98
    n-hexane 10.45
    ethylene glycol 254.55
    NMP 164.02
    cyclohexane 13.14
    DMSO 180.92
    n-butyl acetate 144.31
    n-octanol 130.28
    chloroform 158.98
    n-propyl acetate 84.41
    acetic acid 333.88
    dichloromethane 89.63
    cyclohexanone 164.41
    propylene glycol 274.85
    isopropyl acetate 80.12
    DMAc 127.11
    2-ethoxyethanol 296.81
    isopentanol 211.56
    n-heptane 21.49
    ethyl formate 86.86
    1,2-dichloroethane 54.2
    n-hexanol 317.25
    2-methoxyethanol 482.66
    isobutyl acetate 71.67
    tetrachloromethane 52.57
    n-pentyl acetate 93.57
    transcutol 509.78
    n-heptanol 169.24
    ethylbenzene 21.65
    MIBK 98.39
    2-propoxyethanol 449.99
    tert-butanol 390.71
    MTBE 173.11
    2-butoxyethanol 264.9
    propionic acid 196.27
    o-xylene 30.5
    formic acid 246.15
    diethyl ether 102.97
    m-xylene 36.38
    p-xylene 30.62
    chlorobenzene 41.82
    dimethyl carbonate 30.96
    n-octane 8.94
    formamide 146.37
    cyclopentanone 180.75
    2-pentanone 109.74
    anisole 75.07
    cyclopentyl methyl ether 143.59
    gamma-butyrolactone 189.18
    1-methoxy-2-propanol 325.6
    pyridine 89.81
    3-pentanone 60.45
    furfural 192.41
    n-dodecane 7.57
    diethylene glycol 414.5
    diisopropyl ether 45.48
    tert-amyl alcohol 278.04
    acetylacetone 105.72
    n-hexadecane 8.04
    acetophenone 72.04
    methyl propionate 74.82
    isopentyl acetate 140.15
    trichloroethylene 131.44
    n-nonanol 106.73
    cyclohexanol 173.59
    benzyl alcohol 85.57
    2-ethylhexanol 159.76
    isooctanol 130.32
    dipropyl ether 101.88
    1,2-dichlorobenzene 46.96
    ethyl lactate 75.63
    propylene carbonate 116.02
    n-methylformamide 132.33
    2-pentanol 180.2
    n-pentane 12.91
    1-propoxy-2-propanol 331.41
    1-methoxy-2-propyl acetate 152.97
    2-(2-methoxypropoxy) propanol 179.92
    mesitylene 30.58
    ε-caprolactone 155.94
    p-cymene 40.38
    epichlorohydrin 170.7
    1,1,1-trichloroethane 80.38
    2-aminoethanol 392.75
    morpholine-4-carbaldehyde 246.28
    sulfolane 215.39
    2,2,4-trimethylpentane 14.6
    2-methyltetrahydrofuran 231.73
    n-hexyl acetate 134.41
    isooctane 15.56
    2-(2-butoxyethoxy)ethanol 260.57
    sec-butyl acetate 65.7
    tert-butyl acetate 123.36
    decalin 9.97
    glycerin 375.35
    diglyme 337.6
    acrylic acid 160.25
    isopropyl myristate 55.63
    n-butyric acid 228.89
    acetyl acetate 65.76
    di(2-ethylhexyl) phthalate 65.94
    ethyl propionate 59.63
    nitromethane 195.85
    1,2-diethoxyethane 131.28
    benzonitrile 72.14
    trioctyl phosphate 57.57
    1-bromopropane 42.29
    gamma-valerolactone 263.55
    n-decanol 79.8
    triethyl phosphate 50.82
    4-methyl-2-pentanol 119.6
    propionitrile 84.18
    vinylene carbonate 94.76
    1,1,2-trichlorotrifluoroethane 225.06
    DMS 67.65
    cumene 26.42
    2-octanol 101.1
    2-hexanone 93.27
    octyl acetate 74.57
    limonene 62.55
    1,2-dimethoxyethane 258.57
    ethyl orthosilicate 57.15
    tributyl phosphate 55.88
    diacetone alcohol 206.83
    N,N-dimethylaniline 57.62
    acrylonitrile 87.41
    aniline 70.14
    1,3-propanediol 416.66
    bromobenzene 32.8
    dibromomethane 62.29
    1,1,2,2-tetrachloroethane 126.45
    2-methyl-cyclohexyl acetate 99.65
    tetrabutyl urea 65.88
    diisobutyl methanol 95.26
    2-phenylethanol 133.05
    styrene 22.93
    dioctyl adipate 74.28
    dimethyl sulfate 54.45
    ethyl butyrate 86.51
    methyl lactate 93.86
    butyl lactate 106.44
    diethyl carbonate 51.72
    propanediol butyl ether 244.85
    triethyl orthoformate 77.48
    p-tert-butyltoluene 46.05
    methyl 4-tert-butylbenzoate 111.38
    morpholine 313.16
    tert-butylamine 219.52
    n-dodecanol 60.03
    dimethoxymethane 131.93
    ethylene carbonate 81.78
    cyrene 148.4
    2-ethoxyethyl acetate 112.33
    2-ethylhexyl acetate 102.51
    1,2,4-trichlorobenzene 65.82
    4-methylpyridine 84.55
    dibutyl ether 64.64
    2,6-dimethyl-4-heptanol 95.26
    DEF 96.32
    dimethyl isosorbide 223.53
    tetrachloroethylene 108.36
    eugenol 129.05
    triacetin 103.07
    span 80 184.29
    1,4-butanediol 190.63
    1,1-dichloroethane 70.92
    2-methyl-1-pentanol 143.2
    methyl formate 95.78
    2-methyl-1-butanol 191.52
    n-decane 12.24
    butyronitrile 97.92
    3,7-dimethyl-1-octanol 124.37
    1-chlorooctane 45.71
    1-chlorotetradecane 19.54
    n-nonane 11.73
    undecane 9.21
    tert-butylcyclohexane 15.55
    cyclooctane 6.94
    cyclopentanol 198.08
    tetrahydropyran 183.83
    tert-amyl methyl ether 123.83
    2,5,8-trioxanonane 248.81
    1-hexene 31.95
    2-isopropoxyethanol 217.64
    2,2,2-trifluoroethanol 128.33
    methyl butyrate 80.15

    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