S-(1-methyl-1-(4-methyl-2-oxo-3-cyclohexen-1-yl)ethyl) ethanethioate

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  • Identifiers

    CAS number
    57074-35-8

    Molecular formula
    C12H18O2S

    SMILES
    CC1=CC(=O)C(CC1)C(C)(C)SC(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 81.74%
    Sulfurous 58.35%
    Tropical 57.64%
    Herbal 55.76%
    Black currant 51.63%
    Mint 43.12%
    Grapefruit 38.77%
    Green 38.64%
    Meaty 37.71%
    Spicy 34.08%

     

    Flavor
    Minty 28.79%
    Fruity 27.76%
    Roasted 24.18%
    Sulfury 23.49%
    Berry 22.57%
    Tropical 22.32%
    Burnt 21.89%
    Acrid 20.22%
    Green 20.14%
    Taco 19.95%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    8.33 (weak base)

    Molecular weight
    226.34 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    350°C

    Flash point

    • 133.27 ˚C est.

  • Synonyms

    • 57074-35-8
    • EINECS 260-547-8
    • S-(1-Methyl-1-(4-methyl-2-oxo-3-cyclohexen-1-yl)ethyl) ethanethioate
    • S-[1-METHYL-1-(4-METHYL-2-OXO-3-CYCLOHEXEN-1-YL)ETHYL] ETHANETHIOATE
    • RefChem:180481
    • 260-547-8
    • s-[2-(4-methyl-2-oxocyclohex-3-en-1-yl)propan-2-yl] ethanethioate
    • DTXSID10972547
    • PMKLUARZKYGSOG-UHFFFAOYSA-N
    • DB-256050
    • NS00054525
    • 57074-35-8

  • Applications

    Viewed as a thioester with an acyl-transfer function, S-(1-methyl-1-(4-methyl-2-oxo-3-cyclohexen-1-yl)ethyl) ethanethioate (CAS 57074-35-8) is principally used as an intermediate in organic synthesis and can serve as an acyl donor in thioester-forming steps. In practice, it is often evaluated as a building block or precursor for fragrance and flavor syntheses, and may be considered for cosmetic and personal-care formulations as a fragrance ingredient or synthesis precursor. It can also function as a building block in industrial manufacturing of specialty chemicals and may participate as a reactive intermediate in coatings and inks formulations. Use and regulatory considerations depend on local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 346.06
    methanol 465.68
    isopropanol 258.45
    water 2.91
    ethyl acetate 412.76
    n-propanol 260.41
    acetone 490.76
    n-butanol 238.28
    acetonitrile 521.14
    DMF 910.63
    toluene 359.85
    isobutanol 194.47
    1,4-dioxane 960.07
    methyl acetate 389.07
    THF 1369.71
    2-butanone 360.22
    n-pentanol 164.22
    sec-butanol 207.67
    n-hexane 18.1
    ethylene glycol 80.07
    NMP 858.19
    cyclohexane 48.3
    DMSO 358.52
    n-butyl acetate 273.38
    n-octanol 151.93
    chloroform 1134.23
    n-propyl acetate 218.81
    acetic acid 510.61
    dichloromethane 805.88
    cyclohexanone 719.54
    propylene glycol 151.07
    isopropyl acetate 256.89
    DMAc 502.15
    2-ethoxyethanol 250.05
    isopentanol 196.16
    n-heptane 22.61
    ethyl formate 363.08
    1,2-dichloroethane 383.38
    n-hexanol 308.94
    2-methoxyethanol 547.91
    isobutyl acetate 152.0
    tetrachloromethane 128.18
    n-pentyl acetate 191.6
    transcutol 823.57
    n-heptanol 137.1
    ethylbenzene 137.44
    MIBK 219.86
    2-propoxyethanol 501.33
    tert-butanol 323.13
    MTBE 220.62
    2-butoxyethanol 238.8
    propionic acid 292.22
    o-xylene 185.08
    formic acid 246.42
    diethyl ether 248.11
    m-xylene 262.47
    p-xylene 171.19
    chlorobenzene 411.63
    dimethyl carbonate 200.4
    n-octane 10.05
    formamide 307.45
    cyclopentanone 882.13
    2-pentanone 345.51
    anisole 301.21
    cyclopentyl methyl ether 516.78
    gamma-butyrolactone 1029.08
    1-methoxy-2-propanol 470.31
    pyridine 647.11
    3-pentanone 238.21
    furfural 908.22
    n-dodecane 10.14
    diethylene glycol 380.7
    diisopropyl ether 91.86
    tert-amyl alcohol 220.06
    acetylacetone 454.66
    n-hexadecane 11.95
    acetophenone 260.59
    methyl propionate 325.81
    isopentyl acetate 241.55
    trichloroethylene 939.34
    n-nonanol 127.77
    cyclohexanol 347.33
    benzyl alcohol 267.37
    2-ethylhexanol 150.08
    isooctanol 105.99
    dipropyl ether 145.7
    1,2-dichlorobenzene 322.35
    ethyl lactate 141.18
    propylene carbonate 637.16
    n-methylformamide 475.58
    2-pentanol 166.93
    n-pentane 22.04
    1-propoxy-2-propanol 343.95
    1-methoxy-2-propyl acetate 355.34
    2-(2-methoxypropoxy) propanol 230.39
    mesitylene 131.43
    ε-caprolactone 647.58
    p-cymene 93.04
    epichlorohydrin 900.26
    1,1,1-trichloroethane 495.2
    2-aminoethanol 187.21
    morpholine-4-carbaldehyde 874.82
    sulfolane 766.34
    2,2,4-trimethylpentane 15.69
    2-methyltetrahydrofuran 766.52
    n-hexyl acetate 297.37
    isooctane 14.94
    2-(2-butoxyethoxy)ethanol 311.23
    sec-butyl acetate 161.71
    tert-butyl acetate 284.65
    decalin 26.64
    glycerin 222.7
    diglyme 507.02
    acrylic acid 279.92
    isopropyl myristate 107.57
    n-butyric acid 422.93
    acetyl acetate 337.53
    di(2-ethylhexyl) phthalate 117.36
    ethyl propionate 204.07
    nitromethane 854.67
    1,2-diethoxyethane 259.33
    benzonitrile 432.5
    trioctyl phosphate 88.55
    1-bromopropane 223.93
    gamma-valerolactone 1150.77
    n-decanol 92.65
    triethyl phosphate 109.41
    4-methyl-2-pentanol 115.18
    propionitrile 321.87
    vinylene carbonate 623.39
    1,1,2-trichlorotrifluoroethane 544.24
    DMS 264.23
    cumene 86.8
    2-octanol 103.51
    2-hexanone 214.44
    octyl acetate 142.02
    limonene 130.47
    1,2-dimethoxyethane 424.31
    ethyl orthosilicate 108.33
    tributyl phosphate 108.01
    diacetone alcohol 327.71
    N,N-dimethylaniline 182.95
    acrylonitrile 427.39
    aniline 377.64
    1,3-propanediol 280.34
    bromobenzene 384.84
    dibromomethane 494.46
    1,1,2,2-tetrachloroethane 708.59
    2-methyl-cyclohexyl acetate 184.41
    tetrabutyl urea 137.17
    diisobutyl methanol 85.64
    2-phenylethanol 323.7
    styrene 159.57
    dioctyl adipate 149.03
    dimethyl sulfate 269.48
    ethyl butyrate 193.38
    methyl lactate 217.15
    butyl lactate 177.16
    diethyl carbonate 144.05
    propanediol butyl ether 262.11
    triethyl orthoformate 146.45
    p-tert-butyltoluene 95.51
    methyl 4-tert-butylbenzoate 236.53
    morpholine 959.82
    tert-butylamine 189.62
    n-dodecanol 68.68
    dimethoxymethane 519.2
    ethylene carbonate 472.87
    cyrene 291.12
    2-ethoxyethyl acetate 271.47
    2-ethylhexyl acetate 193.19
    1,2,4-trichlorobenzene 416.96
    4-methylpyridine 731.66
    dibutyl ether 123.88
    2,6-dimethyl-4-heptanol 85.64
    DEF 355.92
    dimethyl isosorbide 465.21
    tetrachloroethylene 385.77
    eugenol 222.46
    triacetin 265.74
    span 80 235.31
    1,4-butanediol 105.57
    1,1-dichloroethane 499.26
    2-methyl-1-pentanol 146.13
    methyl formate 445.76
    2-methyl-1-butanol 184.61
    n-decane 17.18
    butyronitrile 360.92
    3,7-dimethyl-1-octanol 133.29
    1-chlorooctane 88.26
    1-chlorotetradecane 34.7
    n-nonane 15.81
    undecane 12.76
    tert-butylcyclohexane 25.37
    cyclooctane 16.75
    cyclopentanol 382.81
    tetrahydropyran 701.16
    tert-amyl methyl ether 175.06
    2,5,8-trioxanonane 341.56
    1-hexene 87.48
    2-isopropoxyethanol 190.24
    2,2,2-trifluoroethanol 223.27
    methyl butyrate 258.04

    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