1-(Methylthio) hexan-3-one

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  • Identifiers

    CAS number
    560095-87-6

    Molecular formula
    C7H14OS

    SMILES
    CCCC(=O)CCSC

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 62.14%
    Fruity 55.16%
    Cheesy 54.46%
    Vegetable 53.08%
    Green 48.27%
    Sweet 46.6%
    Meaty 46.05%
    Tropical 43.4%
    Metallic 41.73%
    Cabbage 40.5%

     

    Flavor
    Sweet 44.68%
    Sulfurous 44.31%
    Sulfury 43.75%
    Cheese 40.27%
    Onion 39.49%
    Vegetable 39.35%
    Garlic 37.19%
    Potato 36.71%
    Fruity 36.22%
    Tomato 36.18%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    7.3 (neutral)

    Molecular weight
    146.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    220°C

    Flash point

    • 74.95 ˚C est.

  • Synonyms

    • 1-(Methylthio) hexan-3-one
    • 3-Hexanone, 1-(methylthio)-
    • UNII-60A34I3MOI
    • 60A34I3MOI
    • 560095-87-6
    • AKOS013482954
    • Q27263203
    • 560095-87-6

  • Applications

    For 1-(Methylthio) hexan-3-one (CAS 560095-87-6), it is primarily used as an organic synthesis intermediate in fragrance and flavor chemistry; it may serve as an odor-active intermediate or fragrance ingredient in perfumery; in cosmetics and personal care, it is used as a building block for fragrance formulations; in household products and cleaners, it can function as a fragrance additive; in industrial manufacturing it serves as a chemical intermediate for the synthesis of specialty chemicals and coatings formulations; it may also appear as a fragrance component in coatings/inks formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4386.11
    methanol 5542.13
    isopropanol 3570.95
    water 6.99
    ethyl acetate 1445.1
    n-propanol 3294.58
    acetone 3237.9
    n-butanol 2715.34
    acetonitrile 2616.8
    DMF 2781.3
    toluene 1174.37
    isobutanol 2394.73
    1,4-dioxane 3436.02
    methyl acetate 1449.13
    THF 3303.09
    2-butanone 2055.06
    n-pentanol 1821.67
    sec-butanol 2655.71
    n-hexane 775.29
    ethylene glycol 884.87
    NMP 1946.9
    cyclohexane 1316.91
    DMSO 2727.82
    n-butyl acetate 1524.3
    n-octanol 1034.73
    chloroform 6723.6
    n-propyl acetate 1101.11
    acetic acid 3056.89
    dichloromethane 4062.56
    cyclohexanone 3542.89
    propylene glycol 1158.93
    isopropyl acetate 830.51
    DMAc 1565.9
    2-ethoxyethanol 1751.96
    isopentanol 1960.82
    n-heptane 487.94
    ethyl formate 1247.94
    1,2-dichloroethane 2131.08
    n-hexanol 2054.62
    2-methoxyethanol 2918.83
    isobutyl acetate 711.25
    tetrachloromethane 1297.49
    n-pentyl acetate 962.35
    transcutol 3918.17
    n-heptanol 919.96
    ethylbenzene 663.46
    MIBK 842.49
    2-propoxyethanol 2077.36
    tert-butanol 3022.5
    MTBE 1717.89
    2-butoxyethanol 1246.12
    propionic acid 2146.88
    o-xylene 617.12
    formic acid 940.47
    diethyl ether 1886.9
    m-xylene 629.85
    p-xylene 895.82
    chlorobenzene 1678.81
    dimethyl carbonate 330.7
    n-octane 177.37
    formamide 1003.93
    cyclopentanone 2610.41
    2-pentanone 1576.58
    anisole 986.66
    cyclopentyl methyl ether 1668.22
    gamma-butyrolactone 2276.68
    1-methoxy-2-propanol 1952.14
    pyridine 3406.35
    3-pentanone 1013.43
    furfural 2378.15
    n-dodecane 108.74
    diethylene glycol 1457.74
    diisopropyl ether 468.37
    tert-amyl alcohol 2048.52
    acetylacetone 1271.34
    n-hexadecane 123.3
    acetophenone 905.52
    methyl propionate 896.0
    isopentyl acetate 1160.67
    trichloroethylene 4463.2
    n-nonanol 815.75
    cyclohexanol 2826.17
    benzyl alcohol 1137.81
    2-ethylhexanol 1105.59
    isooctanol 694.37
    dipropyl ether 1099.14
    1,2-dichlorobenzene 1230.67
    ethyl lactate 457.13
    propylene carbonate 1329.03
    n-methylformamide 1707.29
    2-pentanol 1774.91
    n-pentane 595.57
    1-propoxy-2-propanol 1593.45
    1-methoxy-2-propyl acetate 885.65
    2-(2-methoxypropoxy) propanol 798.05
    mesitylene 418.12
    ε-caprolactone 2368.99
    p-cymene 407.28
    epichlorohydrin 2287.27
    1,1,1-trichloroethane 2765.41
    2-aminoethanol 1627.35
    morpholine-4-carbaldehyde 2229.64
    sulfolane 2235.83
    2,2,4-trimethylpentane 173.65
    2-methyltetrahydrofuran 2813.64
    n-hexyl acetate 1323.84
    isooctane 145.84
    2-(2-butoxyethoxy)ethanol 1228.39
    sec-butyl acetate 677.5
    tert-butyl acetate 808.77
    decalin 327.11
    glycerin 1318.2
    diglyme 2312.5
    acrylic acid 1785.61
    isopropyl myristate 437.96
    n-butyric acid 2876.37
    acetyl acetate 819.11
    di(2-ethylhexyl) phthalate 398.28
    ethyl propionate 711.01
    nitromethane 2853.97
    1,2-diethoxyethane 1437.47
    benzonitrile 1977.3
    trioctyl phosphate 321.58
    1-bromopropane 1889.68
    gamma-valerolactone 3064.01
    n-decanol 537.94
    triethyl phosphate 327.66
    4-methyl-2-pentanol 761.22
    propionitrile 2053.42
    vinylene carbonate 1407.85
    1,1,2-trichlorotrifluoroethane 1993.48
    DMS 622.23
    cumene 408.32
    2-octanol 718.09
    2-hexanone 1439.63
    octyl acetate 557.58
    limonene 710.33
    1,2-dimethoxyethane 2659.02
    ethyl orthosilicate 353.16
    tributyl phosphate 394.67
    diacetone alcohol 960.51
    N,N-dimethylaniline 642.82
    acrylonitrile 2170.63
    aniline 1520.61
    1,3-propanediol 2059.57
    bromobenzene 1683.02
    dibromomethane 3155.41
    1,1,2,2-tetrachloroethane 3590.63
    2-methyl-cyclohexyl acetate 676.68
    tetrabutyl urea 498.68
    diisobutyl methanol 547.61
    2-phenylethanol 1052.04
    styrene 983.63
    dioctyl adipate 598.27
    dimethyl sulfate 473.7
    ethyl butyrate 870.58
    methyl lactate 552.79
    butyl lactate 737.49
    diethyl carbonate 515.12
    propanediol butyl ether 1237.45
    triethyl orthoformate 616.53
    p-tert-butyltoluene 373.29
    methyl 4-tert-butylbenzoate 683.97
    morpholine 4134.59
    tert-butylamine 2078.13
    n-dodecanol 382.15
    dimethoxymethane 1185.66
    ethylene carbonate 1206.74
    cyrene 664.02
    2-ethoxyethyl acetate 972.79
    2-ethylhexyl acetate 882.92
    1,2,4-trichlorobenzene 1364.75
    4-methylpyridine 2917.66
    dibutyl ether 1171.86
    2,6-dimethyl-4-heptanol 547.61
    DEF 1509.3
    dimethyl isosorbide 1029.65
    tetrachloroethylene 2772.8
    eugenol 770.68
    triacetin 900.28
    span 80 958.5
    1,4-butanediol 965.45
    1,1-dichloroethane 3063.49
    2-methyl-1-pentanol 1355.5
    methyl formate 1063.96
    2-methyl-1-butanol 1862.8
    n-decane 213.91
    butyronitrile 2450.66
    3,7-dimethyl-1-octanol 818.67
    1-chlorooctane 662.5
    1-chlorotetradecane 223.0
    n-nonane 244.07
    undecane 144.2
    tert-butylcyclohexane 273.25
    cyclooctane 305.48
    cyclopentanol 2589.24
    tetrahydropyran 4274.44
    tert-amyl methyl ether 1059.98
    2,5,8-trioxanonane 1310.77
    1-hexene 1768.28
    2-isopropoxyethanol 1158.28
    2,2,2-trifluoroethanol 757.45
    methyl butyrate 1242.93

    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