4-Mercapto-4-methyl-2-hexanone

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  • Identifiers

    CAS number
    851768-52-0

    Molecular formula
    C7H14OS

    SMILES
    CCC(C)(CC(=O)C)S

  • Odor profile

    Fragrance
    Fruity 87.5%
    Sulfurous 67.85%
    Tropical 61.18%
    Floral 60.49%
    Grapefruit 58.78%
    Black currant 56.28%
    Meaty 50.57%
    Citrus 45.96%
    Grape 39.69%
    Berry 33.08%

     

    Flavor
    Sulfurous 60.93%
    Meaty 41.03%
    Sulfury 39.96%
    Tropical 36.79%
    Onion 33.84%
    Vegetable 32.77%
    Green 28.98%
    Roasted 28.67%
    Box tree 28.55%
    Burnt 27.32%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.3

    pKa est.
    8.94 (weak base)

    Molecular weight
    146.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    189°C

    Flash point

    • 63.41 ˚C est.

    Solubility expt.

    • Practically insoluble or insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • 4-Mercapto-4-methyl-2-hexanone
    • 4-Methyl-4-sulfanylhexan-2-one
    • FEMA No. 4583
    • 4-Mercapto-4-methylhexan-2-one
    • UNII-78S0ASX1LS
    • 78S0ASX1LS
    • 2-Hexanone, 4-mercapto-4-methyl-
    • 851768-52-0
    • (+-)-4-Mercapto-4-methyl-2-hexanone
    • 4-Mercapto-4-methyl-2-hexanone, (+-)-
    • DTXSID401005623
    • (+/-)-4-MERCAPTO-4-METHYL-2-HEXANONE
    • 4-MERCAPTO-4-METHYL-2-HEXANONE, (+/-)-
    • SCHEMBL18339157
    • DTXCID201432503
    • Q27266689

  • Applications

    4-Mercapto-4-methyl-2-hexanone (CAS 851768-52-0) is a sulfur-containing ketone commonly used as an odorant and fragrance intermediate in perfumery and flavor applications, contributing distinctive notes and serving as a synthetic building block for related sulfur compounds. It may also be employed in cosmetics/personal care formulations as a fragrance ingredient, and in household products such as cleaners and air fresheners as an odorant component, subject to regulatory limits. In industrial manufacturing and polymer-related sectors, it can function as a reactive thiol-containing building block for polymer crosslinking or as an intermediate in the synthesis of other sulfur-containing materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 859.81
    methanol 1330.39
    isopropanol 873.08
    water 47.82
    ethyl acetate 419.46
    n-propanol 773.79
    acetone 600.12
    n-butanol 640.14
    acetonitrile 438.81
    DMF 815.71
    toluene 238.55
    isobutanol 594.93
    1,4-dioxane 850.04
    methyl acetate 470.92
    THF 988.49
    2-butanone 528.63
    n-pentanol 385.27
    sec-butanol 746.53
    n-hexane 111.16
    ethylene glycol 505.92
    NMP 681.03
    cyclohexane 113.07
    DMSO 449.22
    n-butyl acetate 287.73
    n-octanol 371.37
    chloroform 951.11
    n-propyl acetate 210.23
    acetic acid 691.37
    dichloromethane 563.55
    cyclohexanone 616.39
    propylene glycol 664.79
    isopropyl acetate 293.85
    DMAc 689.55
    2-ethoxyethanol 563.36
    isopentanol 466.6
    n-heptane 84.24
    ethyl formate 270.42
    1,2-dichloroethane 323.88
    n-hexanol 758.6
    2-methoxyethanol 1039.76
    isobutyl acetate 175.28
    tetrachloromethane 233.65
    n-pentyl acetate 222.98
    transcutol 1080.95
    n-heptanol 308.29
    ethylbenzene 147.13
    MIBK 298.83
    2-propoxyethanol 952.98
    tert-butanol 990.02
    MTBE 567.16
    2-butoxyethanol 439.33
    propionic acid 570.23
    o-xylene 188.94
    formic acid 371.16
    diethyl ether 483.47
    m-xylene 211.59
    p-xylene 189.99
    chlorobenzene 254.27
    dimethyl carbonate 165.66
    n-octane 39.11
    formamide 234.2
    cyclopentanone 619.84
    2-pentanone 429.74
    anisole 288.61
    cyclopentyl methyl ether 517.38
    gamma-butyrolactone 585.51
    1-methoxy-2-propanol 884.2
    pyridine 373.31
    3-pentanone 324.02
    furfural 529.37
    n-dodecane 35.1
    diethylene glycol 800.77
    diisopropyl ether 184.15
    tert-amyl alcohol 690.3
    acetylacetone 456.95
    n-hexadecane 38.04
    acetophenone 235.44
    methyl propionate 344.24
    isopentyl acetate 266.79
    trichloroethylene 612.43
    n-nonanol 293.27
    cyclohexanol 579.99
    benzyl alcohol 268.17
    2-ethylhexanol 326.59
    isooctanol 225.42
    dipropyl ether 249.64
    1,2-dichlorobenzene 237.72
    ethyl lactate 187.07
    propylene carbonate 329.81
    n-methylformamide 424.91
    2-pentanol 490.88
    n-pentane 116.4
    1-propoxy-2-propanol 593.65
    1-methoxy-2-propyl acetate 347.76
    2-(2-methoxypropoxy) propanol 354.15
    mesitylene 147.27
    ε-caprolactone 503.64
    p-cymene 121.66
    epichlorohydrin 556.28
    1,1,1-trichloroethane 502.16
    2-aminoethanol 672.94
    morpholine-4-carbaldehyde 782.91
    sulfolane 582.19
    2,2,4-trimethylpentane 62.3
    2-methyltetrahydrofuran 694.88
    n-hexyl acetate 436.63
    isooctane 52.17
    2-(2-butoxyethoxy)ethanol 484.38
    sec-butyl acetate 187.1
    tert-butyl acetate 358.21
    decalin 63.62
    glycerin 773.37
    diglyme 663.99
    acrylic acid 454.75
    isopropyl myristate 161.0
    n-butyric acid 543.32
    acetyl acetate 279.16
    di(2-ethylhexyl) phthalate 151.45
    ethyl propionate 207.83
    nitromethane 610.86
    1,2-diethoxyethane 307.94
    benzonitrile 272.0
    trioctyl phosphate 123.83
    1-bromopropane 307.91
    gamma-valerolactone 790.98
    n-decanol 212.63
    triethyl phosphate 111.82
    4-methyl-2-pentanol 268.07
    propionitrile 385.42
    vinylene carbonate 302.52
    1,1,2-trichlorotrifluoroethane 586.43
    DMS 253.62
    cumene 119.07
    2-octanol 241.14
    2-hexanone 279.03
    octyl acetate 207.07
    limonene 186.49
    1,2-dimethoxyethane 662.06
    ethyl orthosilicate 118.37
    tributyl phosphate 136.43
    diacetone alcohol 491.81
    N,N-dimethylaniline 218.44
    acrylonitrile 387.84
    aniline 301.02
    1,3-propanediol 695.94
    bromobenzene 219.77
    dibromomethane 434.17
    1,1,2,2-tetrachloroethane 597.85
    2-methyl-cyclohexyl acetate 198.38
    tetrabutyl urea 170.32
    diisobutyl methanol 172.74
    2-phenylethanol 348.44
    styrene 151.61
    dioctyl adipate 182.39
    dimethyl sulfate 237.8
    ethyl butyrate 185.99
    methyl lactate 293.21
    butyl lactate 216.12
    diethyl carbonate 126.62
    propanediol butyl ether 521.15
    triethyl orthoformate 148.08
    p-tert-butyltoluene 131.61
    methyl 4-tert-butylbenzoate 269.16
    morpholine 884.92
    tert-butylamine 572.49
    n-dodecanol 162.98
    dimethoxymethane 516.37
    ethylene carbonate 257.43
    cyrene 307.58
    2-ethoxyethyl acetate 265.57
    2-ethylhexyl acetate 211.95
    1,2,4-trichlorobenzene 303.68
    4-methylpyridine 442.5
    dibutyl ether 223.65
    2,6-dimethyl-4-heptanol 172.74
    DEF 396.86
    dimethyl isosorbide 456.18
    tetrachloroethylene 402.05
    eugenol 286.64
    triacetin 305.42
    span 80 373.01
    1,4-butanediol 335.84
    1,1-dichloroethane 527.83
    2-methyl-1-pentanol 312.82
    methyl formate 331.07
    2-methyl-1-butanol 501.51
    n-decane 61.86
    butyronitrile 385.31
    3,7-dimethyl-1-octanol 302.16
    1-chlorooctane 188.87
    1-chlorotetradecane 76.89
    n-nonane 63.59
    undecane 44.64
    tert-butylcyclohexane 76.0
    cyclooctane 47.16
    cyclopentanol 585.51
    tetrahydropyran 674.12
    tert-amyl methyl ether 404.67
    2,5,8-trioxanonane 462.31
    1-hexene 268.74
    2-isopropoxyethanol 411.35
    2,2,2-trifluoroethanol 297.16
    methyl butyrate 250.98

    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