Cyclohexanone, 5-methyl-2-(1-methyl-1-(methylthio)ethyl)-, (2R,5S)-rel-

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  • Identifiers

    CAS number
    32637-94-8

    Molecular formula
    C11H20OS

    SMILES
    C[C@H]1CC[C@H](C(=O)C1)C(C)(C)SC

    Safety labels

  • Odor profile

    Fragrance
    Herbal 71.08%
    Green 61.52%
    Mint 60.49%
    Tropical 57.61%
    Sulfurous 57.4%
    Fruity 56.67%
    Black currant 47.99%
    Grapefruit 47.77%
    Spicy 43.21%
    Cooling 39.79%

     

    Flavor
    Green 74.24%
    Minty 57.1%
    Tropical 44.22%
    Fruity 41.18%
    Herbal 37.98%
    Berry 29.71%
    Earthy 29.42%
    Mint 27.96%
    Fresh 27.09%
    Sulfury 25.92%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    7.56 (neutral)

    Molecular weight
    200.34 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    279°C

    Flash point

    • 107.86 ˚C est.

  • Synonyms

    • GRA9NL6PMF
    • 8-(Methylthio)-p-menthan-3-one
    • 32637-94-8
    • p-Menthan-3-one, 8-(methylthio)-, cis-
    • Cyclohexanone, 5-methyl-2-(1-methyl-1-(methylthio)ethyl)-, cis-
    • Rel-(2R,5S)-5-methyl-2-(1-methyl-1-(methylthio)ethyl)cyclohexanone
    • Cyclohexanone, 5-methyl-2-(1-methyl-1-(methylthio)ethyl)-, (2R,5S)-rel-
    • Cyclohexanone, 5-methyl-2-[1-methyl-1-(methylthio)ethyl]-, cis-
    • Cyclohexanone, 5-methyl-2-[1-methyl-1-(methylthio)ethyl]-, (2R,5S)-rel-
    • RefChem:580740
    • UNII-GRA9NL6PMF
    • B426QMW5FF
    • Cyclohexanone, 5-methyl-2-(1-methyl-1-(methylthio)ethyl)-, (2R-cis)-
    • 57129-15-4
    • UNII-B426QMW5FF
    • SCHEMBL11849514
    • DTXSID701005608
    • (2R,5S)-5-Methyl-2-[2-(methylsulfanyl)propan-2-yl]cyclohexan-1-one
    • 32637-94-8

  • Applications

    Because of its chiral cyclohexanone core and the 5-methyl-2-(1-methyl-1-(methylthio)ethyl) substituent (CAS 32637-94-8), the compound is typically used as an intermediate in the synthesis of enantioenriched pharmaceuticals and agrochemicals; it also serves as a building block for the preparation of chiral catalysts and ligands used in asymmetric synthesis; in the fine chemicals sector it is evaluated as a specialty intermediate for customized synthetic routes that require defined stereochemistry; and it frequently appears as a starting material in research programs aimed at developing complex bioactive molecules and other high-value chemistries.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 795.81
    methanol 773.21
    isopropanol 836.03
    water 2.02
    ethyl acetate 742.47
    n-propanol 705.87
    acetone 953.0
    n-butanol 634.3
    acetonitrile 917.3
    DMF 933.96
    toluene 865.36
    isobutanol 555.69
    1,4-dioxane 1837.87
    methyl acetate 723.02
    THF 1979.92
    2-butanone 854.89
    n-pentanol 362.54
    sec-butanol 570.45
    n-hexane 84.4
    ethylene glycol 107.33
    NMP 884.29
    cyclohexane 362.91
    DMSO 539.26
    n-butyl acetate 744.07
    n-octanol 366.68
    chloroform 3119.21
    n-propyl acetate 448.17
    acetic acid 627.91
    dichloromethane 1804.82
    cyclohexanone 1683.67
    propylene glycol 209.65
    isopropyl acetate 497.58
    DMAc 589.82
    2-ethoxyethanol 384.48
    isopentanol 532.37
    n-heptane 97.17
    ethyl formate 562.7
    1,2-dichloroethane 974.75
    n-hexanol 732.4
    2-methoxyethanol 705.42
    isobutyl acetate 334.36
    tetrachloromethane 532.32
    n-pentyl acetate 439.37
    transcutol 1440.82
    n-heptanol 346.52
    ethylbenzene 366.3
    MIBK 447.02
    2-propoxyethanol 803.07
    tert-butanol 827.0
    MTBE 616.81
    2-butoxyethanol 443.86
    propionic acid 572.16
    o-xylene 452.49
    formic acid 176.09
    diethyl ether 629.64
    m-xylene 526.1
    p-xylene 498.59
    chlorobenzene 1063.43
    dimethyl carbonate 214.66
    n-octane 43.24
    formamide 236.2
    cyclopentanone 1442.96
    2-pentanone 686.24
    anisole 564.45
    cyclopentyl methyl ether 866.06
    gamma-butyrolactone 1371.21
    1-methoxy-2-propanol 617.27
    pyridine 1514.14
    3-pentanone 484.95
    furfural 1301.13
    n-dodecane 35.91
    diethylene glycol 488.03
    diisopropyl ether 229.25
    tert-amyl alcohol 522.88
    acetylacetone 693.92
    n-hexadecane 43.53
    acetophenone 502.22
    methyl propionate 494.56
    isopentyl acetate 669.03
    trichloroethylene 2132.82
    n-nonanol 303.9
    cyclohexanol 906.68
    benzyl alcohol 491.23
    2-ethylhexanol 401.21
    isooctanol 273.83
    dipropyl ether 378.22
    1,2-dichlorobenzene 806.37
    ethyl lactate 214.4
    propylene carbonate 930.35
    n-methylformamide 482.86
    2-pentanol 438.15
    n-pentane 105.68
    1-propoxy-2-propanol 627.38
    1-methoxy-2-propyl acetate 635.23
    2-(2-methoxypropoxy) propanol 386.87
    mesitylene 336.94
    ε-caprolactone 1255.7
    p-cymene 269.89
    epichlorohydrin 1420.45
    1,1,1-trichloroethane 1364.14
    2-aminoethanol 270.36
    morpholine-4-carbaldehyde 1019.87
    sulfolane 1065.84
    2,2,4-trimethylpentane 56.13
    2-methyltetrahydrofuran 1347.49
    n-hexyl acetate 641.58
    isooctane 54.45
    2-(2-butoxyethoxy)ethanol 546.0
    sec-butyl acetate 332.48
    tert-butyl acetate 529.18
    decalin 110.29
    glycerin 254.93
    diglyme 981.66
    acrylic acid 447.08
    isopropyl myristate 237.03
    n-butyric acid 824.61
    acetyl acetate 507.87
    di(2-ethylhexyl) phthalate 232.98
    ethyl propionate 357.02
    nitromethane 894.77
    1,2-diethoxyethane 575.35
    benzonitrile 958.35
    trioctyl phosphate 168.95
    1-bromopropane 703.97
    gamma-valerolactone 1751.37
    n-decanol 209.4
    triethyl phosphate 200.79
    4-methyl-2-pentanol 272.0
    propionitrile 787.62
    vinylene carbonate 951.68
    1,1,2-trichlorotrifluoroethane 817.44
    DMS 407.99
    cumene 233.28
    2-octanol 269.35
    2-hexanone 498.16
    octyl acetate 297.07
    limonene 369.6
    1,2-dimethoxyethane 748.84
    ethyl orthosilicate 202.15
    tributyl phosphate 203.78
    diacetone alcohol 506.51
    N,N-dimethylaniline 323.38
    acrylonitrile 825.92
    aniline 797.68
    1,3-propanediol 425.84
    bromobenzene 1139.4
    dibromomethane 1304.51
    1,1,2,2-tetrachloroethane 1726.38
    2-methyl-cyclohexyl acetate 399.91
    tetrabutyl urea 241.52
    diisobutyl methanol 231.92
    2-phenylethanol 613.9
    styrene 455.07
    dioctyl adipate 300.01
    dimethyl sulfate 282.48
    ethyl butyrate 439.17
    methyl lactate 260.31
    butyl lactate 339.4
    diethyl carbonate 291.59
    propanediol butyl ether 453.4
    triethyl orthoformate 325.92
    p-tert-butyltoluene 268.84
    methyl 4-tert-butylbenzoate 434.06
    morpholine 1728.48
    tert-butylamine 544.61
    n-dodecanol 152.75
    dimethoxymethane 545.26
    ethylene carbonate 801.48
    cyrene 376.17
    2-ethoxyethyl acetate 536.35
    2-ethylhexyl acetate 534.21
    1,2,4-trichlorobenzene 910.79
    4-methylpyridine 1517.79
    dibutyl ether 342.3
    2,6-dimethyl-4-heptanol 231.92
    DEF 553.27
    dimethyl isosorbide 675.32
    tetrachloroethylene 1121.12
    eugenol 403.59
    triacetin 488.87
    span 80 424.16
    1,4-butanediol 162.52
    1,1-dichloroethane 1336.68
    2-methyl-1-pentanol 316.45
    methyl formate 424.55
    2-methyl-1-butanol 463.95
    n-decane 66.97
    butyronitrile 908.59
    3,7-dimethyl-1-octanol 324.28
    1-chlorooctane 264.55
    1-chlorotetradecane 98.73
    n-nonane 65.87
    undecane 47.44
    tert-butylcyclohexane 90.34
    cyclooctane 102.42
    cyclopentanol 825.0
    tetrahydropyran 1807.06
    tert-amyl methyl ether 387.43
    2,5,8-trioxanonane 596.86
    1-hexene 298.36
    2-isopropoxyethanol 307.2
    2,2,2-trifluoroethanol 263.31
    methyl butyrate 478.71

    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