4-Mercapto-4-methyl-2-pentanol, (+/-)-

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  • Identifiers

    CAS number
    31539-84-1

    Molecular formula
    C6H14OS

    SMILES
    CC(CC(C)(C)S)O

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 60.97%
    Grapefruit 55.21%
    Sulfurous 53.7%
    Meaty 50.79%
    Tropical 44.08%
    Sweet 40.39%
    Roasted 38.07%
    Citrus 35.31%
    Black currant 34.88%
    Onion 34.39%

     

    Flavor
    Sulfurous 59.97%
    Meaty 42.87%
    Tropical 37.39%
    Onion 33.17%
    Sulfury 32.51%
    Roasted 31.1%
    Vegetable 30.15%
    Sweet 28.85%
    Box tree 26.8%
    Catty 25.43%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    8.9 (weak base)

    Molecular weight
    134.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point

    • 50.00 to 51.00 °C. @ 1.00 mm Hg

    Flash point

    • 64.45 ˚C est.

    Solubility expt.

    • Soluble in water
    • Soluble (in ethanol)

  • Synonyms

    • 4-mercapto-4-methyl-2-pentanol
    • 31539-84-1
    • 4-methyl-4-sulfanylpentan-2-ol
    • 4-MERCAPTO-4-METHYLPENTAN-2-OL
    • (+/-)-4-Mercapto-4-methyl-2-pentanol
    • FEMA no. 4158
    • 2-Pentanol, 4-mercapto-4-methyl-
    • TG884YY7A6
    • 4-Mercapto-4-methyl-2-pentanol, (+/-)-
    • (+/-)-4-Mercapto-4-methyl-2-pentanol [FHFI]
    • 2-Pentanol, 4-mercapto-4-methyl
    • UNII-TG884YY7A6
    • MFCD10688294
    • SCHEMBL309465
    • 4-methyl-4-sulanylpentan-2-ol
    • DTXSID40953521
    • CHEBI:193635
    • 4-mercapto-4-methyl pentan-2-ol
    • 4-Methyl-4-sulfanyl-pentan-2-ol
    • AKOS006281387
    • 4-mercapto-4-methylpentan-2-ol, AldrichCPR
    • NS00121261
    • G69191
    • Q27289951
    • 679-102-8

  • Applications

    4-Mercapto-4-methyl-2-pentanol, (+/-) (CAS number: 31539-84-1) can serve as a versatile building block in organic synthesis, leveraging its thiol and hydroxyl functional groups for transformations such as thiol-ene coupling and thioether formation; it is commonly evaluated as an odorant or fragrance intermediate in perfumery and cosmetic formulations; in polymer and coatings industries it can act as a functional crosslinking partner or chain-transfer agent for thiol-ene systems and related formulations; and it may be used as a precursor to specialty chemicals in industrial manufacturing.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1041.83
    methanol 1564.61
    isopropanol 692.74
    water 57.11
    ethyl acetate 261.11
    n-propanol 784.35
    acetone 394.09
    n-butanol 664.54
    acetonitrile 257.47
    DMF 402.41
    toluene 92.91
    isobutanol 486.36
    1,4-dioxane 533.34
    methyl acetate 302.42
    THF 858.3
    2-butanone 333.73
    n-pentanol 360.4
    sec-butanol 589.98
    n-hexane 107.39
    ethylene glycol 412.36
    NMP 474.6
    cyclohexane 105.69
    DMSO 293.13
    n-butyl acetate 292.37
    n-octanol 345.26
    chloroform 406.63
    n-propyl acetate 186.09
    acetic acid 874.86
    dichloromethane 234.3
    cyclohexanone 421.58
    propylene glycol 554.76
    isopropyl acetate 183.97
    DMAc 367.97
    2-ethoxyethanol 463.52
    isopentanol 416.4
    n-heptane 140.02
    ethyl formate 220.29
    1,2-dichloroethane 155.21
    n-hexanol 788.88
    2-methoxyethanol 823.55
    isobutyl acetate 146.37
    tetrachloromethane 113.75
    n-pentyl acetate 188.62
    transcutol 889.39
    n-heptanol 312.79
    ethylbenzene 57.99
    MIBK 195.78
    2-propoxyethanol 847.89
    tert-butanol 702.19
    MTBE 409.41
    2-butoxyethanol 415.86
    propionic acid 487.68
    o-xylene 81.92
    formic acid 523.64
    diethyl ether 388.14
    m-xylene 90.82
    p-xylene 77.74
    chlorobenzene 111.2
    dimethyl carbonate 95.57
    n-octane 42.77
    formamide 248.43
    cyclopentanone 432.33
    2-pentanone 285.52
    anisole 134.21
    cyclopentyl methyl ether 382.39
    gamma-butyrolactone 467.8
    1-methoxy-2-propanol 585.9
    pyridine 217.64
    3-pentanone 211.79
    furfural 338.25
    n-dodecane 32.56
    diethylene glycol 621.68
    diisopropyl ether 141.5
    tert-amyl alcohol 572.06
    acetylacetone 228.94
    n-hexadecane 33.85
    acetophenone 122.69
    methyl propionate 223.13
    isopentyl acetate 251.6
    trichloroethylene 275.48
    n-nonanol 274.96
    cyclohexanol 475.86
    benzyl alcohol 138.26
    2-ethylhexanol 353.64
    isooctanol 209.65
    dipropyl ether 307.68
    1,2-dichlorobenzene 98.66
    ethyl lactate 136.36
    propylene carbonate 266.39
    n-methylformamide 324.05
    2-pentanol 420.97
    n-pentane 133.58
    1-propoxy-2-propanol 566.23
    1-methoxy-2-propyl acetate 258.85
    2-(2-methoxypropoxy) propanol 319.24
    mesitylene 65.57
    ε-caprolactone 392.94
    p-cymene 86.78
    epichlorohydrin 368.54
    1,1,1-trichloroethane 212.01
    2-aminoethanol 621.31
    morpholine-4-carbaldehyde 475.49
    sulfolane 409.35
    2,2,4-trimethylpentane 62.81
    2-methyltetrahydrofuran 570.45
    n-hexyl acetate 319.78
    isooctane 50.13
    2-(2-butoxyethoxy)ethanol 440.76
    sec-butyl acetate 127.23
    tert-butyl acetate 234.55
    decalin 41.13
    glycerin 616.19
    diglyme 545.0
    acrylic acid 393.33
    isopropyl myristate 132.37
    n-butyric acid 507.04
    acetyl acetate 167.93
    di(2-ethylhexyl) phthalate 132.14
    ethyl propionate 154.48
    nitromethane 486.01
    1,2-diethoxyethane 269.33
    benzonitrile 137.95
    trioctyl phosphate 113.95
    1-bromopropane 173.65
    gamma-valerolactone 568.81
    n-decanol 198.48
    triethyl phosphate 97.94
    4-methyl-2-pentanol 221.13
    propionitrile 235.05
    vinylene carbonate 208.56
    1,1,2-trichlorotrifluoroethane 368.96
    DMS 157.57
    cumene 55.13
    2-octanol 211.93
    2-hexanone 220.66
    octyl acetate 181.24
    limonene 154.48
    1,2-dimethoxyethane 449.0
    ethyl orthosilicate 108.99
    tributyl phosphate 127.27
    diacetone alcohol 321.33
    N,N-dimethylaniline 103.55
    acrylonitrile 213.62
    aniline 161.7
    1,3-propanediol 622.93
    bromobenzene 86.68
    dibromomethane 203.09
    1,1,2,2-tetrachloroethane 242.01
    2-methyl-cyclohexyl acetate 183.54
    tetrabutyl urea 155.1
    diisobutyl methanol 166.29
    2-phenylethanol 218.53
    styrene 60.37
    dioctyl adipate 161.33
    dimethyl sulfate 124.38
    ethyl butyrate 183.65
    methyl lactate 179.27
    butyl lactate 193.2
    diethyl carbonate 113.56
    propanediol butyl ether 444.81
    triethyl orthoformate 153.09
    p-tert-butyltoluene 93.18
    methyl 4-tert-butylbenzoate 194.7
    morpholine 653.51
    tert-butylamine 496.92
    n-dodecanol 153.72
    dimethoxymethane 316.01
    ethylene carbonate 190.94
    cyrene 226.96
    2-ethoxyethyl acetate 204.49
    2-ethylhexyl acetate 204.93
    1,2,4-trichlorobenzene 130.1
    4-methylpyridine 213.73
    dibutyl ether 211.39
    2,6-dimethyl-4-heptanol 166.29
    DEF 253.89
    dimethyl isosorbide 389.68
    tetrachloroethylene 191.87
    eugenol 206.22
    triacetin 225.89
    span 80 335.28
    1,4-butanediol 285.97
    1,1-dichloroethane 220.43
    2-methyl-1-pentanol 262.0
    methyl formate 251.83
    2-methyl-1-butanol 442.05
    n-decane 57.9
    butyronitrile 259.62
    3,7-dimethyl-1-octanol 267.12
    1-chlorooctane 147.69
    1-chlorotetradecane 63.76
    n-nonane 59.94
    undecane 41.01
    tert-butylcyclohexane 57.12
    cyclooctane 46.14
    cyclopentanol 482.47
    tetrahydropyran 551.75
    tert-amyl methyl ether 314.36
    2,5,8-trioxanonane 406.14
    1-hexene 194.24
    2-isopropoxyethanol 311.82
    2,2,2-trifluoroethanol 268.41
    methyl butyrate 196.79

    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