S-[1-Methyl-1-(4-methyl-2-oxocyclohexyl)ethyl] ethanethioate

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  • Identifiers

    Molecular formula
    C12H20O2S

    SMILES
    CC1CC[C@H](C(=O)C1)C(C)(C)OC(=S)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 70.93%
    Herbal 69.04%
    Mint 52.45%
    Tropical 38.99%
    Black currant 38.37%
    Sulfurous 35.18%
    Cooling 31.36%
    Spicy 27.59%
    Grapefruit 27.15%
    Citrus 24.36%

     

    Flavor
    Fruity 63.9%
    Herbal 49.85%
    Sweet 48.1%
    Minty 42.77%
    Tropical 40.89%
    Berry 34.36%
    Green 32.41%
    Mint 30.72%
    Fruit 30.24%
    Woody 30.11%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    9.18 (weak base)

    Molecular weight
    228.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    307°C

    Flash point

    • 103.4 ˚C est.

  • Synonyms

    • S-(1-Methyl-1-(4-methyl-2-oxocyclohexyl)ethyl) ethanethioate
    • Ethanethioic acid, S-(1-methyl-1-(4-methyl-2-oxocyclohexyl)ethyl) ester
    • S-[1-methyl-1-(4-methyl-2-oxocyclohexyl)ethyl] ethanethioate
    • Ethanethioic acid, S-[1-methyl-1-(4-methyl-2-oxocyclohexyl)ethyl] ester
    • UNII-6769OB3Z4X
    • 8-Acetylthio-p-menthan-3-one
    • SCHEMBL3505832
    • 3-Oxo-p-menthane-8-thiyl acetate
    • 6769OB3Z4X
    • O-[2-[(1S)-4-methyl-2-oxocyclohexyl]propan-2-yl] ethanethioate
    • EINECS 304-949-4
    • NS00122162
    • 2-(1-Acetylthio-1-methylethyl)-5-methylcyclohexanone

  • Applications

    Known as S-[1-Methyl-1-(4-methyl-2-oxocyclohexyl)ethyl] ethanethioate, it is commonly considered a thioester intermediate used in organic synthesis for industrial manufacturing; it may serve as a building block in pharmaceutical research for chiral or carbonyl-containing compounds and is evaluated for routes to fine chemicals; in fragrance and cosmetics applications, it can function as a sulfur-containing intermediate or precursor for aroma compounds and cosmetic actives; in polymers and coatings, it may participate as a thioester intermediate to form thioester linkages in polymer systems or coatings; in consumer and cleaning product development, it can be explored as a processing intermediate for surface treatments or formulation components; use is subject to local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 319.53
    methanol 499.43
    isopropanol 217.8
    water 5.16
    ethyl acetate 358.04
    n-propanol 229.06
    acetone 453.89
    n-butanol 218.15
    acetonitrile 402.16
    DMF 562.62
    toluene 310.57
    isobutanol 188.43
    1,4-dioxane 719.1
    methyl acetate 352.85
    THF 1104.58
    2-butanone 320.97
    n-pentanol 166.68
    sec-butanol 191.18
    n-hexane 25.28
    ethylene glycol 92.89
    NMP 739.48
    cyclohexane 83.25
    DMSO 396.43
    n-butyl acetate 256.08
    n-octanol 155.39
    chloroform 1490.65
    n-propyl acetate 202.48
    acetic acid 573.95
    dichloromethane 1011.55
    cyclohexanone 695.11
    propylene glycol 140.22
    isopropyl acetate 230.02
    DMAc 528.87
    2-ethoxyethanol 222.16
    isopentanol 188.15
    n-heptane 25.84
    ethyl formate 307.18
    1,2-dichloroethane 457.74
    n-hexanol 272.39
    2-methoxyethanol 407.75
    isobutyl acetate 151.33
    tetrachloromethane 173.66
    n-pentyl acetate 190.7
    transcutol 859.16
    n-heptanol 123.91
    ethylbenzene 129.53
    MIBK 184.31
    2-propoxyethanol 410.74
    tert-butanol 264.12
    MTBE 207.05
    2-butoxyethanol 204.6
    propionic acid 310.09
    o-xylene 188.04
    formic acid 239.32
    diethyl ether 215.89
    m-xylene 221.27
    p-xylene 182.1
    chlorobenzene 437.65
    dimethyl carbonate 163.13
    n-octane 12.63
    formamide 215.1
    cyclopentanone 695.84
    2-pentanone 278.66
    anisole 254.67
    cyclopentyl methyl ether 404.97
    gamma-butyrolactone 857.01
    1-methoxy-2-propanol 308.07
    pyridine 522.67
    3-pentanone 225.87
    furfural 748.69
    n-dodecane 14.98
    diethylene glycol 343.77
    diisopropyl ether 83.34
    tert-amyl alcohol 199.29
    acetylacetone 399.71
    n-hexadecane 17.25
    acetophenone 258.24
    methyl propionate 279.79
    isopentyl acetate 231.26
    trichloroethylene 1060.94
    n-nonanol 133.72
    cyclohexanol 351.46
    benzyl alcohol 246.48
    2-ethylhexanol 144.04
    isooctanol 99.54
    dipropyl ether 139.65
    1,2-dichlorobenzene 362.56
    ethyl lactate 128.95
    propylene carbonate 530.34
    n-methylformamide 312.3
    2-pentanol 145.53
    n-pentane 28.84
    1-propoxy-2-propanol 262.94
    1-methoxy-2-propyl acetate 292.04
    2-(2-methoxypropoxy) propanol 239.35
    mesitylene 121.54
    ε-caprolactone 594.08
    p-cymene 94.65
    epichlorohydrin 725.24
    1,1,1-trichloroethane 561.01
    2-aminoethanol 163.63
    morpholine-4-carbaldehyde 689.77
    sulfolane 687.97
    2,2,4-trimethylpentane 19.89
    2-methyltetrahydrofuran 616.13
    n-hexyl acetate 302.54
    isooctane 14.66
    2-(2-butoxyethoxy)ethanol 312.42
    sec-butyl acetate 148.38
    tert-butyl acetate 230.58
    decalin 37.74
    glycerin 205.67
    diglyme 489.18
    acrylic acid 304.61
    isopropyl myristate 114.66
    n-butyric acid 374.37
    acetyl acetate 349.68
    di(2-ethylhexyl) phthalate 139.61
    ethyl propionate 188.11
    nitromethane 731.15
    1,2-diethoxyethane 254.59
    benzonitrile 384.28
    trioctyl phosphate 95.94
    1-bromopropane 258.99
    gamma-valerolactone 880.97
    n-decanol 98.39
    triethyl phosphate 114.97
    4-methyl-2-pentanol 97.45
    propionitrile 253.91
    vinylene carbonate 535.32
    1,1,2-trichlorotrifluoroethane 532.19
    DMS 260.67
    cumene 92.72
    2-octanol 97.29
    2-hexanone 204.19
    octyl acetate 149.99
    limonene 130.44
    1,2-dimethoxyethane 414.1
    ethyl orthosilicate 110.92
    tributyl phosphate 118.83
    diacetone alcohol 262.67
    N,N-dimethylaniline 166.17
    acrylonitrile 331.26
    aniline 308.42
    1,3-propanediol 230.48
    bromobenzene 427.85
    dibromomethane 647.97
    1,1,2,2-tetrachloroethane 790.68
    2-methyl-cyclohexyl acetate 187.52
    tetrabutyl urea 148.07
    diisobutyl methanol 81.34
    2-phenylethanol 279.14
    styrene 165.49
    dioctyl adipate 173.7
    dimethyl sulfate 240.05
    ethyl butyrate 189.58
    methyl lactate 165.36
    butyl lactate 164.68
    diethyl carbonate 148.2
    propanediol butyl ether 238.98
    triethyl orthoformate 141.3
    p-tert-butyltoluene 92.19
    methyl 4-tert-butylbenzoate 228.75
    morpholine 638.8
    tert-butylamine 162.98
    n-dodecanol 76.52
    dimethoxymethane 371.97
    ethylene carbonate 432.71
    cyrene 269.78
    2-ethoxyethyl acetate 266.73
    2-ethylhexyl acetate 188.86
    1,2,4-trichlorobenzene 435.98
    4-methylpyridine 591.9
    dibutyl ether 134.32
    2,6-dimethyl-4-heptanol 81.34
    DEF 294.26
    dimethyl isosorbide 412.84
    tetrachloroethylene 476.04
    eugenol 214.68
    triacetin 281.65
    span 80 239.17
    1,4-butanediol 107.69
    1,1-dichloroethane 518.32
    2-methyl-1-pentanol 154.65
    methyl formate 323.96
    2-methyl-1-butanol 182.34
    n-decane 24.32
    butyronitrile 271.55
    3,7-dimethyl-1-octanol 137.65
    1-chlorooctane 103.0
    1-chlorotetradecane 45.59
    n-nonane 22.49
    undecane 18.47
    tert-butylcyclohexane 30.88
    cyclooctane 25.59
    cyclopentanol 344.72
    tetrahydropyran 590.43
    tert-amyl methyl ether 161.26
    2,5,8-trioxanonane 374.37
    1-hexene 87.67
    2-isopropoxyethanol 166.98
    2,2,2-trifluoroethanol 248.41
    methyl butyrate 242.19

    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