Cyclohexanone, 3-mercapto-

Overview IFRA Request a quote

  • Identifiers

    CAS number
    33449-52-4

    Molecular formula
    C6H10OS

    SMILES
    C1CC(CC(=O)C1)S

    Safety labels

  • Odor profile

    Fragrance
    Meaty 66.92%
    Roasted 60.33%
    Sulfurous 58.37%
    Onion 42.2%
    Burnt 40.78%
    Savory 38.52%
    Cooked 35.02%
    Nutty 34.01%
    Garlic 33.33%
    Alliaceous 32.5%

     

    Flavor
    Minty 32.76%
    Bitter 31.34%
    Sulfurous 25.18%
    Roasted 25.16%
    Amine 24.99%
    Spicy 24.82%
    Shrimp 23.67%
    Animal 23.52%
    Alkaline 23.39%
    Others 23.07%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.7

    pKa est.
    7.31 (neutral)

    Molecular weight
    130.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    227°C

    Flash point

    • 72.46 ˚C est.

  • Synonyms

    • Cyclohexanone, 3-mercapto-
    • 3-Mercaptocyclohexonone
    • 33449-52-4
    • DTXSID40885555
    • RefChem:580735
    • DTXCID401024922
    • 3-sulfanylcyclohexan-1-one
    • SCHEMBL4538061
    • CUQXFHSMSQMEKQ-UHFFFAOYSA-N
    • 33449-52-4

  • Applications

    Cyclohexanone, 3-mercapto- (CAS 33449-52-4) is primarily used as a versatile intermediate in chemical synthesis. Its thiol functionality enables it to serve as a building block for sulfur-containing derivatives such as thioethers and thioesters, supporting the preparation of compounds for pharmaceuticals, agrochemicals, and other specialty chemicals. It is also employed in polymer and coating applications as a reactive precursor for incorporating sulfur into resins, adhesives, and coatings. In research and development, it is commonly evaluated for new synthetic routes and for constructing sulfur-containing heterocycles or related scaffolds. Use in specific formulations is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 386.42
    methanol 621.01
    isopropanol 206.99
    water 13.07
    ethyl acetate 113.6
    n-propanol 218.51
    acetone 330.21
    n-butanol 162.44
    acetonitrile 189.14
    DMF 289.96
    toluene 37.53
    isobutanol 126.04
    1,4-dioxane 347.02
    methyl acetate 144.14
    THF 399.36
    2-butanone 171.75
    n-pentanol 119.84
    sec-butanol 126.74
    n-hexane 8.49
    ethylene glycol 152.71
    NMP 284.22
    cyclohexane 10.42
    DMSO 377.11
    n-butyl acetate 106.21
    n-octanol 84.19
    chloroform 462.77
    n-propyl acetate 90.01
    acetic acid 584.08
    dichloromethane 279.57
    cyclohexanone 228.8
    propylene glycol 137.93
    isopropyl acetate 70.1
    DMAc 186.0
    2-ethoxyethanol 210.66
    isopentanol 116.58
    n-heptane 9.11
    ethyl formate 98.12
    1,2-dichloroethane 137.1
    n-hexanol 134.89
    2-methoxyethanol 345.86
    isobutyl acetate 66.15
    tetrachloromethane 46.32
    n-pentyl acetate 85.89
    transcutol 1032.99
    n-heptanol 73.61
    ethylbenzene 21.86
    MIBK 78.94
    2-propoxyethanol 246.67
    tert-butanol 166.78
    MTBE 81.89
    2-butoxyethanol 155.67
    propionic acid 210.94
    o-xylene 30.37
    formic acid 293.61
    diethyl ether 106.78
    m-xylene 34.9
    p-xylene 35.85
    chlorobenzene 95.9
    dimethyl carbonate 42.73
    n-octane 4.1
    formamide 267.32
    cyclopentanone 289.28
    2-pentanone 122.04
    anisole 80.75
    cyclopentyl methyl ether 123.89
    gamma-butyrolactone 327.29
    1-methoxy-2-propanol 214.05
    pyridine 207.36
    3-pentanone 84.83
    furfural 310.99
    n-dodecane 4.89
    diethylene glycol 283.43
    diisopropyl ether 27.98
    tert-amyl alcohol 107.84
    acetylacetone 162.51
    n-hexadecane 5.44
    acetophenone 90.51
    methyl propionate 84.08
    isopentyl acetate 88.91
    trichloroethylene 334.03
    n-nonanol 68.42
    cyclohexanol 110.82
    benzyl alcohol 88.16
    2-ethylhexanol 62.47
    isooctanol 55.93
    dipropyl ether 62.42
    1,2-dichlorobenzene 85.38
    ethyl lactate 59.29
    propylene carbonate 148.12
    n-methylformamide 196.12
    2-pentanol 88.19
    n-pentane 8.65
    1-propoxy-2-propanol 162.1
    1-methoxy-2-propyl acetate 115.64
    2-(2-methoxypropoxy) propanol 155.47
    mesitylene 24.82
    ε-caprolactone 186.26
    p-cymene 25.66
    epichlorohydrin 254.22
    1,1,1-trichloroethane 128.97
    2-aminoethanol 221.71
    morpholine-4-carbaldehyde 311.69
    sulfolane 301.74
    2,2,4-trimethylpentane 5.83
    2-methyltetrahydrofuran 215.83
    n-hexyl acetate 128.98
    isooctane 5.06
    2-(2-butoxyethoxy)ethanol 238.75
    sec-butyl acetate 57.66
    tert-butyl acetate 85.45
    decalin 7.15
    glycerin 212.33
    diglyme 352.58
    acrylic acid 233.17
    isopropyl myristate 46.08
    n-butyric acid 196.44
    acetyl acetate 95.26
    di(2-ethylhexyl) phthalate 61.84
    ethyl propionate 60.24
    nitromethane 495.19
    1,2-diethoxyethane 170.76
    benzonitrile 122.37
    trioctyl phosphate 41.54
    1-bromopropane 72.86
    gamma-valerolactone 352.12
    n-decanol 49.56
    triethyl phosphate 40.22
    4-methyl-2-pentanol 52.51
    propionitrile 110.76
    vinylene carbonate 150.27
    1,1,2-trichlorotrifluoroethane 241.83
    DMS 103.22
    cumene 21.83
    2-octanol 47.31
    2-hexanone 109.75
    octyl acetate 61.59
    limonene 35.34
    1,2-dimethoxyethane 224.12
    ethyl orthosilicate 40.14
    tributyl phosphate 53.36
    diacetone alcohol 123.5
    N,N-dimethylaniline 56.83
    acrylonitrile 146.32
    aniline 94.38
    1,3-propanediol 223.15
    bromobenzene 77.64
    dibromomethane 174.08
    1,1,2,2-tetrachloroethane 227.37
    2-methyl-cyclohexyl acetate 66.76
    tetrabutyl urea 65.77
    diisobutyl methanol 39.47
    2-phenylethanol 99.68
    styrene 29.64
    dioctyl adipate 76.23
    dimethyl sulfate 75.69
    ethyl butyrate 66.1
    methyl lactate 79.55
    butyl lactate 86.77
    diethyl carbonate 45.93
    propanediol butyl ether 188.75
    triethyl orthoformate 54.86
    p-tert-butyltoluene 25.14
    methyl 4-tert-butylbenzoate 95.46
    morpholine 316.4
    tert-butylamine 91.23
    n-dodecanol 36.95
    dimethoxymethane 147.94
    ethylene carbonate 111.24
    cyrene 128.88
    2-ethoxyethyl acetate 142.12
    2-ethylhexyl acetate 67.33
    1,2,4-trichlorobenzene 117.78
    4-methylpyridine 157.4
    dibutyl ether 65.6
    2,6-dimethyl-4-heptanol 39.47
    DEF 107.44
    dimethyl isosorbide 195.59
    tetrachloroethylene 167.97
    eugenol 115.23
    triacetin 145.57
    span 80 146.57
    1,4-butanediol 109.7
    1,1-dichloroethane 155.88
    2-methyl-1-pentanol 90.09
    methyl formate 134.52
    2-methyl-1-butanol 104.81
    n-decane 7.8
    butyronitrile 113.47
    3,7-dimethyl-1-octanol 67.93
    1-chlorooctane 35.79
    1-chlorotetradecane 14.78
    n-nonane 6.96
    undecane 5.98
    tert-butylcyclohexane 7.81
    cyclooctane 3.92
    cyclopentanol 150.04
    tetrahydropyran 214.24
    tert-amyl methyl ether 59.65
    2,5,8-trioxanonane 260.11
    1-hexene 33.92
    2-isopropoxyethanol 140.31
    2,2,2-trifluoroethanol 166.37
    methyl butyrate 83.59

    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