3-Mercapto-2-pentanone

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  • Identifiers

    CAS number
    67633-97-0

    Molecular formula
    C5H10OS

    SMILES
    CCC(C(=O)C)S

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 76.7%
    Meaty 70.31%
    Onion 60.9%
    Fruity 58.4%
    Roasted 56.12%
    Savory 50.66%
    Alliaceous 45.64%
    Grapefruit 45.62%
    Black currant 43.77%
    Tropical 42.24%

     

    Flavor
    Sulfurous 48.24%
    Onion 43.52%
    Sulfury 35.0%
    Roasted 34.24%
    Cooked 30.63%
    Meaty 29.62%
    Garlic 25.65%
    Fishy 25.3%
    Cabbage 24.68%
    Burnt 23.39%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    7.73 (neutral)

    Molecular weight
    118.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point

    • 160.00 to 165.00 °C. @ 760.00 mm Hg

    Flash point

    • 48.65 ˚C est.

    Solubility expt.

    • insoluble in water; miscible in alcohol

  • Synonyms

    • 3-Mercapto-2-pentanone
    • 67633-97-0
    • 2-Pentanone, 3-mercapto-
    • 3-sulfanylpentan-2-one
    • 3-Mercaptopentan-2-one
    • FEMA No. 3300
    • UNII-QI84S5GN0K
    • EINECS 266-799-5
    • QI84S5GN0K
    • 3-mercapto-2-penanone
    • DTXSID1047445
    • 3-MERCAPTO-2-PENTANONE [FHFI]
    • (+/-)-3-MERCAPTO-2-PENTANONE
    • (3R)-3-mercapto-2-pentanone
    • MFCD02093290
    • 3-sulanylpentan-2-one
    • SCHEMBL758856
    • DTXCID9027445
    • FEMA 3300
    • CHEBI:173443
    • AKOS006227802
    • LS-13069
    • M2026
    • NS00022654
    • D91570
    • Q27287278

  • Applications

    3-Mercapto-2-pentanone (CAS 67633-97-0) is primarily used as a sulfur-containing fragrance odorant in perfumery, contributing distinctive notes and evaluated for fragrance formulations. It also acts as a useful industrial intermediate for the synthesis of sulfur-containing aroma compounds. In cosmetics and personal care, it may appear as an odorant component or reactive intermediate in formulation development. In polymers and coatings, it can function as a thiol-bearing building block for polymer precursors and for derivatives through subsequent transformations. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 457.88
    methanol 737.13
    isopropanol 312.43
    water 19.24
    ethyl acetate 166.95
    n-propanol 316.5
    acetone 330.48
    n-butanol 259.08
    acetonitrile 295.3
    DMF 413.89
    toluene 77.67
    isobutanol 209.59
    1,4-dioxane 519.14
    methyl acetate 223.05
    THF 477.83
    2-butanone 249.23
    n-pentanol 193.62
    sec-butanol 250.52
    n-hexane 30.48
    ethylene glycol 167.92
    NMP 469.88
    cyclohexane 36.75
    DMSO 416.47
    n-butyl acetate 128.15
    n-octanol 99.41
    chloroform 493.47
    n-propyl acetate 106.56
    acetic acid 499.55
    dichloromethane 375.08
    cyclohexanone 323.52
    propylene glycol 153.69
    isopropyl acetate 96.3
    DMAc 334.28
    2-ethoxyethanol 304.24
    isopentanol 189.23
    n-heptane 20.48
    ethyl formate 133.89
    1,2-dichloroethane 203.31
    n-hexanol 178.74
    2-methoxyethanol 443.95
    isobutyl acetate 68.46
    tetrachloromethane 120.14
    n-pentyl acetate 107.95
    transcutol 838.21
    n-heptanol 91.87
    ethylbenzene 50.57
    MIBK 96.6
    2-propoxyethanol 275.27
    tert-butanol 324.54
    MTBE 182.5
    2-butoxyethanol 167.07
    propionic acid 255.32
    o-xylene 73.57
    formic acid 284.2
    diethyl ether 187.57
    m-xylene 61.73
    p-xylene 80.97
    chlorobenzene 142.54
    dimethyl carbonate 45.09
    n-octane 9.85
    formamide 329.78
    cyclopentanone 378.6
    2-pentanone 163.53
    anisole 134.48
    cyclopentyl methyl ether 182.28
    gamma-butyrolactone 400.61
    1-methoxy-2-propanol 267.4
    pyridine 282.13
    3-pentanone 126.72
    furfural 418.78
    n-dodecane 8.51
    diethylene glycol 287.58
    diisopropyl ether 48.34
    tert-amyl alcohol 255.34
    acetylacetone 202.35
    n-hexadecane 9.37
    acetophenone 134.71
    methyl propionate 122.45
    isopentyl acetate 112.14
    trichloroethylene 402.3
    n-nonanol 87.03
    cyclohexanol 220.24
    benzyl alcohol 135.79
    2-ethylhexanol 95.21
    isooctanol 72.47
    dipropyl ether 80.06
    1,2-dichlorobenzene 135.08
    ethyl lactate 65.95
    propylene carbonate 168.7
    n-methylformamide 250.92
    2-pentanol 149.0
    n-pentane 28.68
    1-propoxy-2-propanol 176.66
    1-methoxy-2-propyl acetate 132.82
    2-(2-methoxypropoxy) propanol 178.46
    mesitylene 42.25
    ε-caprolactone 282.7
    p-cymene 41.95
    epichlorohydrin 337.89
    1,1,1-trichloroethane 243.8
    2-aminoethanol 260.92
    morpholine-4-carbaldehyde 463.54
    sulfolane 410.72
    2,2,4-trimethylpentane 16.0
    2-methyltetrahydrofuran 374.0
    n-hexyl acetate 153.87
    isooctane 11.0
    2-(2-butoxyethoxy)ethanol 253.09
    sec-butyl acetate 74.68
    tert-butyl acetate 114.68
    decalin 20.67
    glycerin 215.94
    diglyme 380.64
    acrylic acid 229.67
    isopropyl myristate 61.76
    n-butyric acid 238.57
    acetyl acetate 121.27
    di(2-ethylhexyl) phthalate 71.13
    ethyl propionate 85.38
    nitromethane 519.59
    1,2-diethoxyethane 212.99
    benzonitrile 174.1
    trioctyl phosphate 49.46
    1-bromopropane 134.2
    gamma-valerolactone 460.25
    n-decanol 62.44
    triethyl phosphate 60.09
    4-methyl-2-pentanol 82.76
    propionitrile 183.58
    vinylene carbonate 165.2
    1,1,2-trichlorotrifluoroethane 291.33
    DMS 126.99
    cumene 44.79
    2-octanol 65.95
    2-hexanone 142.02
    octyl acetate 78.38
    limonene 66.65
    1,2-dimethoxyethane 351.68
    ethyl orthosilicate 60.33
    tributyl phosphate 60.75
    diacetone alcohol 163.34
    N,N-dimethylaniline 96.78
    acrylonitrile 215.87
    aniline 146.91
    1,3-propanediol 302.11
    bromobenzene 120.25
    dibromomethane 250.19
    1,1,2,2-tetrachloroethane 308.19
    2-methyl-cyclohexyl acetate 96.79
    tetrabutyl urea 78.28
    diisobutyl methanol 55.53
    2-phenylethanol 135.34
    styrene 66.57
    dioctyl adipate 93.1
    dimethyl sulfate 85.4
    ethyl butyrate 89.51
    methyl lactate 91.73
    butyl lactate 94.74
    diethyl carbonate 62.81
    propanediol butyl ether 175.15
    triethyl orthoformate 74.93
    p-tert-butyltoluene 40.43
    methyl 4-tert-butylbenzoate 123.05
    morpholine 496.58
    tert-butylamine 193.34
    n-dodecanol 46.5
    dimethoxymethane 174.78
    ethylene carbonate 131.09
    cyrene 175.05
    2-ethoxyethyl acetate 165.09
    2-ethylhexyl acetate 90.51
    1,2,4-trichlorobenzene 187.67
    4-methylpyridine 258.46
    dibutyl ether 91.33
    2,6-dimethyl-4-heptanol 55.53
    DEF 186.25
    dimethyl isosorbide 253.45
    tetrachloroethylene 252.28
    eugenol 141.06
    triacetin 159.82
    span 80 164.53
    1,4-butanediol 148.35
    1,1-dichloroethane 235.79
    2-methyl-1-pentanol 165.9
    methyl formate 163.57
    2-methyl-1-butanol 195.05
    n-decane 14.2
    butyronitrile 178.46
    3,7-dimethyl-1-octanol 88.61
    1-chlorooctane 56.11
    1-chlorotetradecane 23.0
    n-nonane 13.99
    undecane 10.5
    tert-butylcyclohexane 21.37
    cyclooctane 10.91
    cyclopentanol 252.85
    tetrahydropyran 333.7
    tert-amyl methyl ether 131.44
    2,5,8-trioxanonane 296.66
    1-hexene 88.92
    2-isopropoxyethanol 186.96
    2,2,2-trifluoroethanol 181.82
    methyl butyrate 116.95

    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