1-(Methylthio)-3-octanone

Overview IFRA Request a quote

  • Identifiers

    CAS number
    61837-77-2

    Molecular formula
    C9H18OS

    SMILES
    CCCCCC(=O)CCSC

  • Odor profile

    Fragrance
    Meaty 50.77%
    Fruity 43.14%
    Cheesy 41.0%
    Sulfurous 39.56%
    Roasted 38.11%
    Fatty 37.43%
    Vegetable 36.55%
    Savory 36.41%
    Herbal 36.29%
    Grapefruit 36.11%

     

    Flavor
    Green 41.85%
    Sulfury 36.57%
    Sulfurous 33.89%
    Fruity 33.1%
    Cheese 32.22%
    Mushroom 30.93%
    Vegetable 30.69%
    Herbal 29.87%
    Tropical 29.59%
    Earthy 28.85%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    7.38 (neutral)

    Molecular weight
    174.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    252°C

    Flash point

    • 95.5 ˚C est.

    Solubility expt.

    • Insoluble in water; Soluble in non-polar solvents
    • Soluble (in ethanol)

  • Synonyms

    • 1-(Methylthio)-3-octanone
    • 61837-77-2
    • 3-Octanone, 1-(methylthio)-
    • 3-Octanone, 1-methylthio
    • 1-(Methylthio)octan-3-one
    • 1Q30MEB85I
    • J740.289I
    • DTXSID30336061
    • UNII-1Q30MEB85I
    • 1-Methyl sulfanyl octan-3-one
    • SCHEMBL18338906
    • DTXCID80287150
    • VBKCFHVICLIRLW-UHFFFAOYSA-N
    • AKOS013482721
    • Q27252736

  • Applications

    1-(Methylthio)-3-octanone (CAS 61837-77-2) is primarily used as a fragrance ingredient and odorant in perfumery and related applications, contributing sulfur-containing aroma notes in some formulations. It may also serve as an intermediate in organic synthesis for fragrance or specialty chemicals. In cosmetics and personal care, it is used as a fragrance component in formulations. In household products such as air fresheners and cleaners, it functions as an odorant to impart or stabilize aroma. In industrial manufacturing, it can be used as an intermediate for the synthesis of other sulfur-containing ketones or related compounds. In polymers and plastics, it may be added as a scent additive in formulations or packaging materials. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5197.72
    methanol 5117.12
    isopropanol 4204.49
    water 0.7
    ethyl acetate 3022.93
    n-propanol 3674.3
    acetone 6420.56
    n-butanol 3232.11
    acetonitrile 3436.87
    DMF 4078.21
    toluene 1668.12
    isobutanol 2647.5
    1,4-dioxane 4899.87
    methyl acetate 2486.8
    THF 5060.85
    2-butanone 3704.29
    n-pentanol 2128.62
    sec-butanol 2796.76
    n-hexane 647.32
    ethylene glycol 605.71
    NMP 2376.68
    cyclohexane 1414.04
    DMSO 4516.21
    n-butyl acetate 2840.55
    n-octanol 961.07
    chloroform 7707.91
    n-propyl acetate 2047.51
    acetic acid 2991.73
    dichloromethane 5576.28
    cyclohexanone 5783.26
    propylene glycol 1023.46
    isopropyl acetate 1735.43
    DMAc 2046.06
    2-ethoxyethanol 2067.14
    isopentanol 2454.2
    n-heptane 426.61
    ethyl formate 1945.63
    1,2-dichloroethane 3411.75
    n-hexanol 2337.73
    2-methoxyethanol 3412.86
    isobutyl acetate 1170.6
    tetrachloromethane 1180.41
    n-pentyl acetate 1447.22
    transcutol 6095.25
    n-heptanol 925.25
    ethylbenzene 812.02
    MIBK 1478.33
    2-propoxyethanol 2541.78
    tert-butanol 3613.84
    MTBE 2532.58
    2-butoxyethanol 1401.48
    propionic acid 2312.1
    o-xylene 844.54
    formic acid 641.13
    diethyl ether 3231.56
    m-xylene 918.39
    p-xylene 1123.07
    chlorobenzene 2200.62
    dimethyl carbonate 468.17
    n-octane 152.65
    formamide 927.12
    cyclopentanone 4241.77
    2-pentanone 2980.23
    anisole 1329.86
    cyclopentyl methyl ether 2514.77
    gamma-butyrolactone 3380.21
    1-methoxy-2-propanol 2507.54
    pyridine 4625.84
    3-pentanone 1679.76
    furfural 3189.53
    n-dodecane 87.66
    diethylene glycol 1505.97
    diisopropyl ether 740.71
    tert-amyl alcohol 2341.12
    acetylacetone 2498.0
    n-hexadecane 104.82
    acetophenone 1261.26
    methyl propionate 1631.81
    isopentyl acetate 2069.83
    trichloroethylene 6558.41
    n-nonanol 780.25
    cyclohexanol 3315.94
    benzyl alcohol 1322.63
    2-ethylhexanol 1296.65
    isooctanol 720.56
    dipropyl ether 1604.63
    1,2-dichlorobenzene 1684.04
    ethyl lactate 579.18
    propylene carbonate 1984.8
    n-methylformamide 1974.36
    2-pentanol 2108.56
    n-pentane 483.43
    1-propoxy-2-propanol 2090.64
    1-methoxy-2-propyl acetate 1623.28
    2-(2-methoxypropoxy) propanol 972.1
    mesitylene 558.31
    ε-caprolactone 3691.31
    p-cymene 490.6
    epichlorohydrin 3762.08
    1,1,1-trichloroethane 3942.96
    2-aminoethanol 1379.45
    morpholine-4-carbaldehyde 3019.28
    sulfolane 3255.87
    2,2,4-trimethylpentane 144.68
    2-methyltetrahydrofuran 4166.88
    n-hexyl acetate 1723.24
    isooctane 135.13
    2-(2-butoxyethoxy)ethanol 1550.16
    sec-butyl acetate 1219.96
    tert-butyl acetate 1553.23
    decalin 330.76
    glycerin 1066.92
    diglyme 3175.79
    acrylic acid 1664.59
    isopropyl myristate 568.7
    n-butyric acid 4003.29
    acetyl acetate 1467.33
    di(2-ethylhexyl) phthalate 460.71
    ethyl propionate 1290.98
    nitromethane 3920.3
    1,2-diethoxyethane 2362.79
    benzonitrile 2361.57
    trioctyl phosphate 380.78
    1-bromopropane 2616.28
    gamma-valerolactone 4826.85
    n-decanol 516.41
    triethyl phosphate 447.17
    4-methyl-2-pentanol 943.8
    propionitrile 2546.51
    vinylene carbonate 1944.55
    1,1,2-trichlorotrifluoroethane 2631.32
    DMS 907.17
    cumene 471.82
    2-octanol 694.41
    2-hexanone 2260.62
    octyl acetate 696.07
    limonene 913.62
    1,2-dimethoxyethane 3611.61
    ethyl orthosilicate 466.16
    tributyl phosphate 494.32
    diacetone alcohol 1567.29
    N,N-dimethylaniline 762.93
    acrylonitrile 2669.43
    aniline 1903.26
    1,3-propanediol 2038.74
    bromobenzene 2313.23
    dibromomethane 4148.94
    1,1,2,2-tetrachloroethane 4959.21
    2-methyl-cyclohexyl acetate 970.12
    tetrabutyl urea 626.02
    diisobutyl methanol 668.62
    2-phenylethanol 1277.32
    styrene 1254.37
    dioctyl adipate 798.92
    dimethyl sulfate 654.34
    ethyl butyrate 1536.56
    methyl lactate 703.53
    butyl lactate 1004.53
    diethyl carbonate 828.81
    propanediol butyl ether 1363.06
    triethyl orthoformate 956.68
    p-tert-butyltoluene 457.09
    methyl 4-tert-butylbenzoate 826.17
    morpholine 6026.27
    tert-butylamine 2241.79
    n-dodecanol 374.64
    dimethoxymethane 1811.96
    ethylene carbonate 1826.69
    cyrene 796.52
    2-ethoxyethyl acetate 1597.18
    2-ethylhexyl acetate 1525.22
    1,2,4-trichlorobenzene 1842.34
    4-methylpyridine 4163.77
    dibutyl ether 1543.03
    2,6-dimethyl-4-heptanol 668.62
    DEF 2546.87
    dimethyl isosorbide 1416.45
    tetrachloroethylene 3610.72
    eugenol 882.71
    triacetin 1218.59
    span 80 1123.85
    1,4-butanediol 847.23
    1,1-dichloroethane 4426.84
    2-methyl-1-pentanol 1494.75
    methyl formate 1263.9
    2-methyl-1-butanol 2069.7
    n-decane 183.52
    butyronitrile 3444.45
    3,7-dimethyl-1-octanol 857.92
    1-chlorooctane 672.97
    1-chlorotetradecane 227.5
    n-nonane 209.65
    undecane 118.9
    tert-butylcyclohexane 263.92
    cyclooctane 303.4
    cyclopentanol 2785.93
    tetrahydropyran 6697.74
    tert-amyl methyl ether 1391.58
    2,5,8-trioxanonane 1730.14
    1-hexene 1972.91
    2-isopropoxyethanol 1437.32
    2,2,2-trifluoroethanol 701.23
    methyl butyrate 2196.41

    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