5-Mercapto-5-methyl-3-hexanone

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  • Identifiers

    CAS number
    851768-51-9

    Molecular formula
    C7H14OS

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

  • Odor profile

    Fragrance
    Fruity 88.41%
    Sulfurous 79.65%
    Tropical 75.9%
    Black currant 58.83%
    Grapefruit 56.14%
    Meaty 49.79%
    Citrus 43.19%
    Grape 41.06%
    Green 36.52%
    Peach 33.66%

     

    Flavor
    Sulfurous 59.05%
    Sulfury 41.01%
    Meaty 39.48%
    Tropical 39.14%
    Roasted 33.44%
    Onion 32.68%
    Vegetable 30.78%
    Fruity 30.67%
    Box tree 29.07%
    Blackcurrant 26.69%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.3

    pKa est.
    8.67 (weak base)

    Molecular weight
    146.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    190°C

    Flash point

    • 59.54 ˚C est.

  • Synonyms

    • 3-Hexanone, 5-mercapto-5-methyl-
    • O8EKS05EQV
    • 5-Mercapto-5-methyl-3-hexanone
    • UNII-O8EKS05EQV
    • 851768-51-9
    • FEMA NO. 4769
    • DTXSID20889213
    • SCHEMBL15796672
    • KTTLFUWDFUJAKG-UHFFFAOYSA-N
    • DTXCID701028480
    • Sauvignone 100

  • Applications

    5-Mercapto-5-methyl-3-hexanone (CAS 851768-51-9) is primarily used as an odorant and fragrance intermediate in perfumery, serving as a fragrance ingredient or as a precursor for sulfur-containing aroma compounds. It is also employed as a fragrance component in cosmetics and personal care products, and may appear in household and cleaning products to contribute to odor profiles. In industrial manufacturing, the compound can be used as an intermediate in the synthesis of sulfur-containing aroma compounds and related specialty chemicals. Its use is typically formulation- and regulation-dependent and may be restricted in certain jurisdictions.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 208.76
    methanol 346.58
    isopropanol 264.65
    water 19.76
    ethyl acetate 215.22
    n-propanol 245.98
    acetone 309.3
    n-butanol 234.3
    acetonitrile 192.98
    DMF 407.72
    toluene 168.5
    isobutanol 240.7
    1,4-dioxane 389.14
    methyl acetate 268.39
    THF 503.06
    2-butanone 294.85
    n-pentanol 175.48
    sec-butanol 294.08
    n-hexane 103.59
    ethylene glycol 150.3
    NMP 593.36
    cyclohexane 107.44
    DMSO 218.95
    n-butyl acetate 237.07
    n-octanol 292.62
    chloroform 765.97
    n-propyl acetate 160.99
    acetic acid 368.59
    dichloromethane 402.3
    cyclohexanone 457.07
    propylene glycol 263.93
    isopropyl acetate 200.65
    DMAc 486.59
    2-ethoxyethanol 216.48
    isopentanol 228.31
    n-heptane 89.38
    ethyl formate 149.02
    1,2-dichloroethane 227.76
    n-hexanol 425.11
    2-methoxyethanol 362.57
    isobutyl acetate 154.22
    tetrachloromethane 161.97
    n-pentyl acetate 182.8
    transcutol 611.8
    n-heptanol 221.43
    ethylbenzene 141.14
    MIBK 217.0
    2-propoxyethanol 494.82
    tert-butanol 454.03
    MTBE 325.09
    2-butoxyethanol 274.98
    propionic acid 321.25
    o-xylene 169.7
    formic acid 140.69
    diethyl ether 200.07
    m-xylene 178.9
    p-xylene 195.07
    chlorobenzene 221.47
    dimethyl carbonate 118.21
    n-octane 43.73
    formamide 84.29
    cyclopentanone 454.61
    2-pentanone 242.33
    anisole 235.92
    cyclopentyl methyl ether 344.68
    gamma-butyrolactone 449.18
    1-methoxy-2-propanol 379.75
    pyridine 247.5
    3-pentanone 210.63
    furfural 440.77
    n-dodecane 41.6
    diethylene glycol 370.39
    diisopropyl ether 126.77
    tert-amyl alcohol 399.66
    acetylacetone 291.37
    n-hexadecane 44.13
    acetophenone 245.59
    methyl propionate 213.21
    isopentyl acetate 263.65
    trichloroethylene 548.76
    n-nonanol 237.14
    cyclohexanol 337.72
    benzyl alcohol 203.21
    2-ethylhexanol 272.27
    isooctanol 187.78
    dipropyl ether 197.62
    1,2-dichlorobenzene 243.5
    ethyl lactate 161.85
    propylene carbonate 332.03
    n-methylformamide 182.04
    2-pentanol 227.06
    n-pentane 84.17
    1-propoxy-2-propanol 386.63
    1-methoxy-2-propyl acetate 287.06
    2-(2-methoxypropoxy) propanol 310.85
    mesitylene 138.07
    ε-caprolactone 410.31
    p-cymene 137.11
    epichlorohydrin 389.74
    1,1,1-trichloroethane 420.38
    2-aminoethanol 225.25
    morpholine-4-carbaldehyde 486.85
    sulfolane 578.72
    2,2,4-trimethylpentane 67.6
    2-methyltetrahydrofuran 412.08
    n-hexyl acetate 363.52
    isooctane 52.55
    2-(2-butoxyethoxy)ethanol 356.7
    sec-butyl acetate 155.66
    tert-butyl acetate 284.51
    decalin 75.13
    glycerin 354.87
    diglyme 476.56
    acrylic acid 300.29
    isopropyl myristate 165.11
    n-butyric acid 305.66
    acetyl acetate 196.49
    di(2-ethylhexyl) phthalate 171.94
    ethyl propionate 166.93
    nitromethane 351.62
    1,2-diethoxyethane 194.42
    benzonitrile 235.27
    trioctyl phosphate 138.42
    1-bromopropane 195.51
    gamma-valerolactone 532.33
    n-decanol 181.71
    triethyl phosphate 126.62
    4-methyl-2-pentanol 171.45
    propionitrile 201.98
    vinylene carbonate 287.54
    1,1,2-trichlorotrifluoroethane 484.34
    DMS 247.58
    cumene 125.58
    2-octanol 195.38
    2-hexanone 203.13
    octyl acetate 207.85
    limonene 202.52
    1,2-dimethoxyethane 355.51
    ethyl orthosilicate 127.95
    tributyl phosphate 151.23
    diacetone alcohol 361.02
    N,N-dimethylaniline 204.81
    acrylonitrile 216.29
    aniline 199.55
    1,3-propanediol 225.51
    bromobenzene 204.86
    dibromomethane 302.04
    1,1,2,2-tetrachloroethane 550.45
    2-methyl-cyclohexyl acetate 240.48
    tetrabutyl urea 196.39
    diisobutyl methanol 160.86
    2-phenylethanol 268.43
    styrene 139.54
    dioctyl adipate 211.69
    dimethyl sulfate 205.68
    ethyl butyrate 176.3
    methyl lactate 210.77
    butyl lactate 203.43
    diethyl carbonate 132.69
    propanediol butyl ether 367.44
    triethyl orthoformate 156.14
    p-tert-butyltoluene 147.66
    methyl 4-tert-butylbenzoate 310.44
    morpholine 379.68
    tert-butylamine 322.53
    n-dodecanol 148.7
    dimethoxymethane 251.73
    ethylene carbonate 222.45
    cyrene 292.06
    2-ethoxyethyl acetate 194.27
    2-ethylhexyl acetate 218.99
    1,2,4-trichlorobenzene 318.17
    4-methylpyridine 317.76
    dibutyl ether 189.47
    2,6-dimethyl-4-heptanol 160.86
    DEF 261.05
    dimethyl isosorbide 431.63
    tetrachloroethylene 344.2
    eugenol 286.06
    triacetin 319.96
    span 80 352.53
    1,4-butanediol 134.06
    1,1-dichloroethane 354.97
    2-methyl-1-pentanol 190.32
    methyl formate 170.11
    2-methyl-1-butanol 246.0
    n-decane 66.33
    butyronitrile 194.24
    3,7-dimethyl-1-octanol 275.8
    1-chlorooctane 188.57
    1-chlorotetradecane 84.51
    n-nonane 69.91
    undecane 49.72
    tert-butylcyclohexane 90.31
    cyclooctane 51.88
    cyclopentanol 324.94
    tetrahydropyran 350.61
    tert-amyl methyl ether 282.4
    2,5,8-trioxanonane 375.36
    1-hexene 192.37
    2-isopropoxyethanol 199.22
    2,2,2-trifluoroethanol 177.39
    methyl butyrate 208.17

    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