3-Methyl-4-octanone

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  • Identifiers

    CAS number
    20754-04-5

    Molecular formula
    C9H18O

    SMILES
    CCCCC(=O)C(C)CC

    Safety labels

  • Odor profile

    Fragrance
    Fruity 83.56%
    Herbal 74.79%
    Ketonic 49.52%
    Green 48.45%
    Cheesy 40.78%
    Fresh 36.45%
    Earthy 35.94%
    Mint 35.9%
    Sweet 35.51%
    Oily 35.3%

     

    Flavor
    Fruity 77.91%
    Green 66.72%
    Sweet 38.43%
    Herbal 38.21%
    Berry 35.0%
    Tropical 28.67%
    Apple 27.13%
    Fresh 26.68%
    Pineapple 25.55%
    Oily 25.5%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    9.15 (weak base)

    Molecular weight
    142.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    177°C

    Flash point

    • 60.11 ˚C est.

  • Synonyms

    • 3-Methyl-4-octanone
    • 20754-04-5
    • RefChem:94778
    • NXTOCVYXABBSGX-UHFFFAOYSA-N
    • 3-methyloctan-4-one
    • 4-Octanone, 3-methyl-
    • SCHEMBL106298
    • DTXSID701315570
    • AKOS013027198
    • DB-045359
    • 20754-04-5

  • Applications

    3-Methyl-4-octanone (CAS 20754-04-5) is used as a fragrance ingredient in the fragrance and flavor industries, contributing fruity and warm notes in formulations; it is also commonly evaluated as an intermediate or additive in fragrance and flavor synthesis. In cosmetics and personal care, it may serve as a fragrance component, enhancing scent profiles and longevity. In household products, cleaners and laundry products may incorporate it to impart a characteristic aroma. In the polymer and coatings sector, it can be used as a fragrance additive or processing aid in certain formulations. It may also be considered for applications in coatings, inks, and packaging where a fragrance cue is desired. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5214.84
    methanol 4767.66
    isopropanol 5619.43
    water 2.18
    ethyl acetate 2843.1
    n-propanol 4756.63
    acetone 3903.99
    n-butanol 4266.06
    acetonitrile 4821.43
    DMF 2893.46
    toluene 1675.54
    isobutanol 3937.67
    1,4-dioxane 4743.93
    methyl acetate 2460.55
    THF 4524.34
    2-butanone 3395.85
    n-pentanol 3155.93
    sec-butanol 4913.33
    n-hexane 1918.79
    ethylene glycol 388.72
    NMP 2403.93
    cyclohexane 2129.6
    DMSO 1956.9
    n-butyl acetate 4569.75
    n-octanol 2043.24
    chloroform 12017.2
    n-propyl acetate 2441.6
    acetic acid 2808.08
    dichloromethane 8053.86
    cyclohexanone 5418.87
    propylene glycol 801.81
    isopropyl acetate 1756.48
    DMAc 1833.65
    2-ethoxyethanol 2042.47
    isopentanol 3740.84
    n-heptane 1094.74
    ethyl formate 2398.91
    1,2-dichloroethane 4173.62
    n-hexanol 4156.79
    2-methoxyethanol 2901.69
    isobutyl acetate 1496.98
    tetrachloromethane 2474.78
    n-pentyl acetate 2453.81
    transcutol 5042.13
    n-heptanol 1923.09
    ethylbenzene 1302.95
    MIBK 1516.28
    2-propoxyethanol 3117.94
    tert-butanol 5578.15
    MTBE 4229.62
    2-butoxyethanol 2179.81
    propionic acid 2598.26
    o-xylene 1031.82
    formic acid 564.13
    diethyl ether 3771.08
    m-xylene 968.66
    p-xylene 1832.61
    chlorobenzene 3166.62
    dimethyl carbonate 422.81
    n-octane 448.11
    formamide 750.51
    cyclopentanone 4015.4
    2-pentanone 2486.53
    anisole 1845.38
    cyclopentyl methyl ether 2347.62
    gamma-butyrolactone 3792.04
    1-methoxy-2-propanol 2056.25
    pyridine 5664.55
    3-pentanone 1610.07
    furfural 3367.58
    n-dodecane 266.96
    diethylene glycol 1324.98
    diisopropyl ether 1100.29
    tert-amyl alcohol 4341.61
    acetylacetone 1706.49
    n-hexadecane 303.87
    acetophenone 1581.29
    methyl propionate 1445.34
    isopentyl acetate 3800.19
    trichloroethylene 7886.82
    n-nonanol 1619.7
    cyclohexanol 3936.48
    benzyl alcohol 1610.13
    2-ethylhexanol 2687.5
    isooctanol 1591.12
    dipropyl ether 2405.94
    1,2-dichlorobenzene 2401.52
    ethyl lactate 726.84
    propylene carbonate 2507.95
    n-methylformamide 1898.47
    2-pentanol 3211.8
    n-pentane 1247.09
    1-propoxy-2-propanol 2582.61
    1-methoxy-2-propyl acetate 1673.56
    2-(2-methoxypropoxy) propanol 1219.07
    mesitylene 678.03
    ε-caprolactone 4118.78
    p-cymene 960.64
    epichlorohydrin 4212.21
    1,1,1-trichloroethane 5520.99
    2-aminoethanol 1267.05
    morpholine-4-carbaldehyde 2581.66
    sulfolane 2963.06
    2,2,4-trimethylpentane 468.31
    2-methyltetrahydrofuran 4845.73
    n-hexyl acetate 2910.82
    isooctane 396.1
    2-(2-butoxyethoxy)ethanol 1824.54
    sec-butyl acetate 1535.29
    tert-butyl acetate 1632.38
    decalin 688.77
    glycerin 762.66
    diglyme 3252.67
    acrylic acid 1766.44
    isopropyl myristate 933.58
    n-butyric acid 4244.85
    acetyl acetate 1263.35
    di(2-ethylhexyl) phthalate 708.44
    ethyl propionate 1551.07
    nitromethane 3175.79
    1,2-diethoxyethane 2691.37
    benzonitrile 3623.07
    trioctyl phosphate 584.18
    1-bromopropane 4134.4
    gamma-valerolactone 4558.82
    n-decanol 1067.04
    triethyl phosphate 691.47
    4-methyl-2-pentanol 1545.92
    propionitrile 4188.34
    vinylene carbonate 2410.38
    1,1,2-trichlorotrifluoroethane 2503.37
    DMS 1017.39
    cumene 901.71
    2-octanol 1646.46
    2-hexanone 2773.5
    octyl acetate 1125.55
    limonene 1549.23
    1,2-dimethoxyethane 4135.46
    ethyl orthosilicate 747.57
    tributyl phosphate 756.69
    diacetone alcohol 1425.16
    N,N-dimethylaniline 1121.55
    acrylonitrile 3996.05
    aniline 2119.94
    1,3-propanediol 2091.68
    bromobenzene 3361.46
    dibromomethane 6384.97
    1,1,2,2-tetrachloroethane 6441.44
    2-methyl-cyclohexyl acetate 1455.33
    tetrabutyl urea 894.89
    diisobutyl methanol 1293.38
    2-phenylethanol 1818.2
    styrene 1763.78
    dioctyl adipate 1076.43
    dimethyl sulfate 556.64
    ethyl butyrate 2337.7
    methyl lactate 618.71
    butyl lactate 1402.4
    diethyl carbonate 1317.58
    propanediol butyl ether 1735.72
    triethyl orthoformate 1441.89
    p-tert-butyltoluene 872.13
    methyl 4-tert-butylbenzoate 1148.26
    morpholine 5873.31
    tert-butylamine 4456.42
    n-dodecanol 762.2
    dimethoxymethane 1247.38
    ethylene carbonate 2189.23
    cyrene 817.92
    2-ethoxyethyl acetate 1876.52
    2-ethylhexyl acetate 2747.46
    1,2,4-trichlorobenzene 2527.15
    4-methylpyridine 5188.5
    dibutyl ether 2592.27
    2,6-dimethyl-4-heptanol 1293.38
    DEF 2494.19
    dimethyl isosorbide 1638.97
    tetrachloroethylene 4559.39
    eugenol 1200.56
    triacetin 1364.32
    span 80 1407.91
    1,4-butanediol 922.66
    1,1-dichloroethane 6287.78
    2-methyl-1-pentanol 2738.17
    methyl formate 1235.42
    2-methyl-1-butanol 3478.28
    n-decane 544.92
    butyronitrile 5269.26
    3,7-dimethyl-1-octanol 1833.44
    1-chlorooctane 1577.94
    1-chlorotetradecane 515.08
    n-nonane 610.45
    undecane 361.01
    tert-butylcyclohexane 687.08
    cyclooctane 539.95
    cyclopentanol 3485.27
    tetrahydropyran 6154.01
    tert-amyl methyl ether 2325.16
    2,5,8-trioxanonane 1762.5
    1-hexene 4072.28
    2-isopropoxyethanol 1587.63
    2,2,2-trifluoroethanol 633.88
    methyl butyrate 2771.16

    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