4-Methyl-3-sulfanylpentan-2-one

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  • Identifiers

    CAS number
    75832-79-0

    Molecular formula
    C6H12OS

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

  • Odor profile

    Fragrance
    Sulfurous 55.86%
    Grapefruit 52.78%
    Meaty 51.42%
    Roasted 42.6%
    Onion 39.78%
    Black currant 38.37%
    Green 38.17%
    Savory 36.66%
    Fruity 32.5%
    Tropical 29.97%

     

    Flavor
    Sulfurous 38.84%
    Onion 35.08%
    Sulfury 28.93%
    Roasted 28.02%
    Cooked 28.0%
    Meaty 26.33%
    Acrid 21.15%
    Odorless 20.17%
    Bloody 19.85%
    Glue 19.73%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    7.24 (neutral)

    Molecular weight
    132.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    173°C

    Flash point

    • 56.81 ˚C est.

  • Synonyms

    • 4-methyl-3-sulfanylpentan-2-one
    • 75832-79-0
    • 2-Pentanone,3-mercapto-4-methyl-
    • 3-Mercapto-2-methylpentanone
    • SCHEMBL4733221
    • DTXSID70600091
    • 3-MERCAPTO-4-METHYL-2-PENTANONE
    • 2-PENTANONE, 3-MERCAPTO-4-METHYL-
    • DB-270659
    • EN300-7591590

  • Applications

    4-Methyl-3-sulfanylpentan-2-one (CAS 75832-79-0) is used as an odorant and fragrance intermediate in perfumery, providing a sulfur-containing note and serving as a precursor for related aroma compounds; it may be evaluated for potential use in flavor formulations in the food and beverage sector as a small, potent aroma constituent; in cosmetics and personal care, it can function as a fragrance ingredient within appropriate formulation limits; in household cleaning products, it may act as a fragrance additive contributing to scent profiles; in industrial manufacturing, it is employed as an intermediate in organic synthesis and as a building block for sulfur-containing functional molecules.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 403.87
    methanol 652.02
    isopropanol 281.9
    water 15.51
    ethyl acetate 184.37
    n-propanol 288.29
    acetone 332.1
    n-butanol 241.69
    acetonitrile 286.96
    DMF 298.49
    toluene 89.33
    isobutanol 201.98
    1,4-dioxane 569.33
    methyl acetate 231.16
    THF 633.84
    2-butanone 246.88
    n-pentanol 162.41
    sec-butanol 245.85
    n-hexane 48.6
    ethylene glycol 147.58
    NMP 505.77
    cyclohexane 64.46
    DMSO 317.24
    n-butyl acetate 172.15
    n-octanol 111.99
    chloroform 579.45
    n-propyl acetate 118.07
    acetic acid 522.16
    dichloromethane 402.26
    cyclohexanone 384.52
    propylene glycol 143.16
    isopropyl acetate 106.74
    DMAc 275.68
    2-ethoxyethanol 230.3
    isopentanol 173.58
    n-heptane 32.85
    ethyl formate 131.48
    1,2-dichloroethane 237.3
    n-hexanol 226.25
    2-methoxyethanol 369.48
    isobutyl acetate 77.89
    tetrachloromethane 145.29
    n-pentyl acetate 121.6
    transcutol 664.46
    n-heptanol 101.79
    ethylbenzene 61.05
    MIBK 103.26
    2-propoxyethanol 311.71
    tert-butanol 330.19
    MTBE 193.49
    2-butoxyethanol 166.22
    propionic acid 265.67
    o-xylene 80.73
    formic acid 248.98
    diethyl ether 224.35
    m-xylene 76.77
    p-xylene 89.94
    chlorobenzene 165.22
    dimethyl carbonate 46.16
    n-octane 12.53
    formamide 238.24
    cyclopentanone 447.53
    2-pentanone 178.74
    anisole 126.66
    cyclopentyl methyl ether 239.76
    gamma-butyrolactone 480.61
    1-methoxy-2-propanol 232.52
    pyridine 274.63
    3-pentanone 143.53
    furfural 398.6
    n-dodecane 10.64
    diethylene glycol 291.04
    diisopropyl ether 59.02
    tert-amyl alcohol 250.14
    acetylacetone 206.79
    n-hexadecane 11.67
    acetophenone 128.27
    methyl propionate 132.07
    isopentyl acetate 148.87
    trichloroethylene 473.56
    n-nonanol 95.43
    cyclohexanol 253.72
    benzyl alcohol 119.91
    2-ethylhexanol 119.21
    isooctanol 79.44
    dipropyl ether 112.01
    1,2-dichlorobenzene 153.48
    ethyl lactate 68.81
    propylene carbonate 218.05
    n-methylformamide 195.25
    2-pentanol 152.59
    n-pentane 40.62
    1-propoxy-2-propanol 199.79
    1-methoxy-2-propyl acetate 157.15
    2-(2-methoxypropoxy) propanol 166.09
    mesitylene 51.11
    ε-caprolactone 327.92
    p-cymene 54.88
    epichlorohydrin 365.39
    1,1,1-trichloroethane 302.54
    2-aminoethanol 210.98
    morpholine-4-carbaldehyde 401.96
    sulfolane 460.6
    2,2,4-trimethylpentane 20.93
    2-methyltetrahydrofuran 466.1
    n-hexyl acetate 183.11
    isooctane 14.82
    2-(2-butoxyethoxy)ethanol 227.91
    sec-butyl acetate 85.7
    tert-butyl acetate 131.95
    decalin 28.83
    glycerin 202.02
    diglyme 334.48
    acrylic acid 243.17
    isopropyl myristate 70.99
    n-butyric acid 243.08
    acetyl acetate 131.94
    di(2-ethylhexyl) phthalate 76.44
    ethyl propionate 96.6
    nitromethane 477.28
    1,2-diethoxyethane 191.44
    benzonitrile 169.13
    trioctyl phosphate 56.64
    1-bromopropane 162.6
    gamma-valerolactone 468.93
    n-decanol 70.19
    triethyl phosphate 69.17
    4-methyl-2-pentanol 82.16
    propionitrile 183.73
    vinylene carbonate 191.43
    1,1,2-trichlorotrifluoroethane 288.37
    DMS 132.59
    cumene 52.78
    2-octanol 73.94
    2-hexanone 150.09
    octyl acetate 90.53
    limonene 91.94
    1,2-dimethoxyethane 303.07
    ethyl orthosilicate 69.27
    tributyl phosphate 68.37
    diacetone alcohol 172.41
    N,N-dimethylaniline 95.21
    acrylonitrile 200.32
    aniline 146.62
    1,3-propanediol 248.97
    bromobenzene 143.23
    dibromomethane 295.14
    1,1,2,2-tetrachloroethane 359.3
    2-methyl-cyclohexyl acetate 117.2
    tetrabutyl urea 83.87
    diisobutyl methanol 68.99
    2-phenylethanol 148.57
    styrene 71.0
    dioctyl adipate 102.68
    dimethyl sulfate 89.64
    ethyl butyrate 106.0
    methyl lactate 89.59
    butyl lactate 102.44
    diethyl carbonate 72.01
    propanediol butyl ether 169.64
    triethyl orthoformate 86.31
    p-tert-butyltoluene 55.29
    methyl 4-tert-butylbenzoate 131.36
    morpholine 526.06
    tert-butylamine 204.4
    n-dodecanol 53.11
    dimethoxymethane 157.9
    ethylene carbonate 156.72
    cyrene 166.74
    2-ethoxyethyl acetate 158.82
    2-ethylhexyl acetate 118.13
    1,2,4-trichlorobenzene 204.15
    4-methylpyridine 250.99
    dibutyl ether 95.63
    2,6-dimethyl-4-heptanol 68.99
    DEF 168.54
    dimethyl isosorbide 259.06
    tetrachloroethylene 292.45
    eugenol 135.47
    triacetin 158.42
    span 80 164.99
    1,4-butanediol 118.0
    1,1-dichloroethane 290.55
    2-methyl-1-pentanol 139.6
    methyl formate 148.95
    2-methyl-1-butanol 179.03
    n-decane 18.13
    butyronitrile 173.34
    3,7-dimethyl-1-octanol 99.14
    1-chlorooctane 69.7
    1-chlorotetradecane 28.34
    n-nonane 18.41
    undecane 13.28
    tert-butylcyclohexane 28.55
    cyclooctane 18.99
    cyclopentanol 293.14
    tetrahydropyran 437.83
    tert-amyl methyl ether 142.04
    2,5,8-trioxanonane 246.7
    1-hexene 117.14
    2-isopropoxyethanol 152.69
    2,2,2-trifluoroethanol 182.26
    methyl butyrate 123.46

    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