1-(Methylthio)-3-pentanone

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  • Identifiers

    CAS number
    66735-69-1

    Molecular formula
    C6H12OS

    SMILES
    CCC(=O)CCSC

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 67.45%
    Vegetable 63.16%
    Cheesy 59.08%
    Sweet 53.52%
    Green 51.32%
    Cabbage 50.14%
    Onion 49.42%
    Potato 48.31%
    Meaty 45.72%
    Fruity 44.3%

     

    Flavor
    Sulfurous 56.5%
    Vegetable 48.78%
    Onion 48.02%
    Garlic 45.59%
    Sweet 45.47%
    Potato 43.17%
    Tomato 41.73%
    Sulfury 38.25%
    Cheese 36.06%
    Cabbage 34.13%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.0

    pKa est.
    7.1 (neutral)

    Molecular weight
    132.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    207°C

    Flash point

    • 67.66 ˚C est.

  • Synonyms

    • 1-(Methylthio)-3-pentanone
    • 66735-69-1
    • 3-Pentanone, 1-(methylthio)-
    • 1-(Methylthio)pentan-3-one
    • 1-(methylsulfanyl)pentan-3-one
    • Ethyl 2-(methylthio)ethyl ketone
    • 1D904C7W5B
    • DTXSID80334890
    • RefChem:428023
    • DTXCID80285979
    • 800-020-7
    • 1-methylsulfanylpentan-3-one
    • UNII-1D904C7W5B
    • 1-methylthio-3-pentanone
    • 1-Methylthiopentan-3-one
    • 1-(methyl thio)-3-pentanone
    • SCHEMBL12943418
    • LEZZIANNWFYCND-UHFFFAOYSA-N
    • 1-(Methylsulfanyl)-3-pentanone #
    • MFCD19667611
    • AKOS013484784
    • NS00123112
    • Q27252274
    • 66735-69-1

  • Applications

    1-(Methylthio)-3-pentanone (CAS 66735-69-1) is used mainly as an intermediate and odorant in perfumery and cosmetics, contributing to fragrance notes in personal care formulations. It is also evaluated as a sulfur-containing precursor for flavor/aroma compounds and may serve as a building block in specialty polymers/plastics chemistries. In broader industrial manufacturing, it can function as a reactive intermediate in organic synthesis for customized specialty chemicals. Usage is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1033.8
    methanol 1151.39
    isopropanol 841.42
    water 5.62
    ethyl acetate 414.6
    n-propanol 751.5
    acetone 756.85
    n-butanol 684.7
    acetonitrile 814.37
    DMF 973.13
    toluene 389.35
    isobutanol 538.64
    1,4-dioxane 1028.09
    methyl acetate 534.28
    THF 1006.16
    2-butanone 661.66
    n-pentanol 497.08
    sec-butanol 681.2
    n-hexane 126.77
    ethylene glycol 267.4
    NMP 752.29
    cyclohexane 232.83
    DMSO 935.64
    n-butyl acetate 450.34
    n-octanol 407.91
    chloroform 2418.73
    n-propyl acetate 345.91
    acetic acid 798.2
    dichloromethane 1730.86
    cyclohexanone 1058.42
    propylene glycol 366.16
    isopropyl acetate 233.85
    DMAc 672.11
    2-ethoxyethanol 591.8
    isopentanol 476.0
    n-heptane 134.12
    ethyl formate 450.36
    1,2-dichloroethane 733.79
    n-hexanol 578.37
    2-methoxyethanol 899.39
    isobutyl acetate 224.71
    tetrachloromethane 429.03
    n-pentyl acetate 364.76
    transcutol 1372.16
    n-heptanol 349.17
    ethylbenzene 258.15
    MIBK 251.88
    2-propoxyethanol 647.15
    tert-butanol 731.03
    MTBE 405.67
    2-butoxyethanol 513.56
    propionic acid 667.57
    o-xylene 279.35
    formic acid 244.4
    diethyl ether 389.35
    m-xylene 235.03
    p-xylene 370.46
    chlorobenzene 590.36
    dimethyl carbonate 125.24
    n-octane 62.61
    formamide 325.39
    cyclopentanone 944.42
    2-pentanone 446.81
    anisole 439.55
    cyclopentyl methyl ether 460.59
    gamma-butyrolactone 896.94
    1-methoxy-2-propanol 614.59
    pyridine 1168.72
    3-pentanone 319.26
    furfural 1089.58
    n-dodecane 49.69
    diethylene glycol 463.61
    diisopropyl ether 116.6
    tert-amyl alcohol 578.55
    acetylacetone 414.45
    n-hexadecane 55.36
    acetophenone 441.23
    methyl propionate 309.54
    isopentyl acetate 366.76
    trichloroethylene 1626.21
    n-nonanol 327.94
    cyclohexanol 684.18
    benzyl alcohol 472.41
    2-ethylhexanol 360.08
    isooctanol 262.87
    dipropyl ether 317.82
    1,2-dichlorobenzene 528.57
    ethyl lactate 204.41
    propylene carbonate 552.86
    n-methylformamide 566.62
    2-pentanol 423.4
    n-pentane 110.09
    1-propoxy-2-propanol 517.78
    1-methoxy-2-propyl acetate 306.03
    2-(2-methoxypropoxy) propanol 387.37
    mesitylene 160.51
    ε-caprolactone 811.82
    p-cymene 195.14
    epichlorohydrin 890.48
    1,1,1-trichloroethane 905.38
    2-aminoethanol 483.19
    morpholine-4-carbaldehyde 900.06
    sulfolane 936.28
    2,2,4-trimethylpentane 51.34
    2-methyltetrahydrofuran 845.27
    n-hexyl acetate 488.6
    isooctane 37.92
    2-(2-butoxyethoxy)ethanol 536.05
    sec-butyl acetate 217.6
    tert-butyl acetate 241.86
    decalin 103.08
    glycerin 430.12
    diglyme 971.38
    acrylic acid 567.5
    isopropyl myristate 191.88
    n-butyric acid 747.71
    acetyl acetate 267.2
    di(2-ethylhexyl) phthalate 192.48
    ethyl propionate 253.45
    nitromethane 880.48
    1,2-diethoxyethane 505.23
    benzonitrile 852.66
    trioctyl phosphate 151.01
    1-bromopropane 557.21
    gamma-valerolactone 1157.21
    n-decanol 228.89
    triethyl phosphate 165.47
    4-methyl-2-pentanol 220.87
    propionitrile 639.61
    vinylene carbonate 632.98
    1,1,2-trichlorotrifluoroethane 734.24
    DMS 267.71
    cumene 182.53
    2-octanol 277.08
    2-hexanone 429.59
    octyl acetate 243.24
    limonene 278.56
    1,2-dimethoxyethane 877.06
    ethyl orthosilicate 159.69
    tributyl phosphate 178.68
    diacetone alcohol 325.86
    N,N-dimethylaniline 297.44
    acrylonitrile 821.49
    aniline 488.05
    1,3-propanediol 614.05
    bromobenzene 604.79
    dibromomethane 1199.15
    1,1,2,2-tetrachloroethane 1233.0
    2-methyl-cyclohexyl acetate 272.45
    tetrabutyl urea 243.23
    diisobutyl methanol 193.46
    2-phenylethanol 426.39
    styrene 352.2
    dioctyl adipate 276.18
    dimethyl sulfate 200.57
    ethyl butyrate 322.15
    methyl lactate 220.27
    butyl lactate 307.11
    diethyl carbonate 239.89
    propanediol butyl ether 519.04
    triethyl orthoformate 242.28
    p-tert-butyltoluene 170.43
    methyl 4-tert-butylbenzoate 348.45
    morpholine 1158.47
    tert-butylamine 480.89
    n-dodecanol 174.03
    dimethoxymethane 376.64
    ethylene carbonate 471.84
    cyrene 326.49
    2-ethoxyethyl acetate 397.79
    2-ethylhexyl acetate 300.38
    1,2,4-trichlorobenzene 618.48
    4-methylpyridine 1091.12
    dibutyl ether 384.37
    2,6-dimethyl-4-heptanol 193.46
    DEF 468.57
    dimethyl isosorbide 474.35
    tetrachloroethylene 927.82
    eugenol 386.21
    triacetin 409.7
    span 80 440.98
    1,4-butanediol 303.87
    1,1-dichloroethane 943.95
    2-methyl-1-pentanol 392.72
    methyl formate 386.38
    2-methyl-1-butanol 468.48
    n-decane 87.69
    butyronitrile 742.5
    3,7-dimethyl-1-octanol 327.62
    1-chlorooctane 260.47
    1-chlorotetradecane 103.92
    n-nonane 93.85
    undecane 62.09
    tert-butylcyclohexane 85.78
    cyclooctane 71.42
    cyclopentanol 731.31
    tetrahydropyran 1004.19
    tert-amyl methyl ether 309.8
    2,5,8-trioxanonane 641.87
    1-hexene 367.13
    2-isopropoxyethanol 408.78
    2,2,2-trifluoroethanol 240.07
    methyl butyrate 410.31

    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