4-Methyl-2-hexanone

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  • Identifiers

    CAS number
    105-42-0

    Molecular formula
    C7H14O

    SMILES
    CCC(C)CC(=O)C

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 87.12%
    Ketonic 70.88%
    Herbal 69.36%
    Sweet 63.98%
    Cheesy 54.82%
    Green 54.12%
    Ethereal 43.85%
    Spicy 43.43%
    Mint 42.58%
    Banana 42.0%

     

    Flavor
    Fruity 56.78%
    Green 54.35%
    Herbal 52.08%
    Earthy 36.44%
    Ethereal 32.9%
    Woody 29.78%
    Spicy 28.9%
    Mushroom 27.78%
    Sweet 27.51%
    Banana 25.15%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    8.92 (weak base)

    Molecular weight
    114.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    139°C

    Flash point

    • 29.72 ˚C est.

  • Synonyms

    • 4-METHYL-2-HEXANONE
    • 4-methylhexan-2-one
    • 91FRP8DB78
    • NSC 128218
    • NSC-128218
    • UNII-91FRP8DB78
    • DTXSID60870448
    • RefChem:99730
    • Methyl 2methylbutyl ketone
    • 2Hexanone, 4methyl (8CI)
    • DTXCID30818170
    • 2Hexanone, 4methyl (8CI)(9CI)
    • 690-070-4
    • XUPXMIAWKPTZLZ-UHFFFAOYSA-N
    • 105-42-0
    • 2-Hexanone, 4-methyl-
    • 3-methyl-5-hexanone
    • Methyl 2-methylbutyl ketone
    • MFCD00048654
    • NSC128218
    • SCHEMBL270159
    • SCHEMBL4253740
    • SCHEMBL4741780
    • SCHEMBL7201750
    • SCHEMBL7540967
    • SCHEMBL7749777
    • SCHEMBL28346957
    • CHEBI:195745
    • LMFA12000085
    • AKOS011914108
    • AS-57098
    • SY475163
    • NS00113875
    • EN300-1244746
    • Q24730663
    • 105-42-0

  • Applications

    4-Methyl-2-hexanone (CAS 105-42-0) is used as a solvent in industrial coatings, inks, and adhesive formulations, reflecting good solvency for resins and polymers. It also serves as a processing solvent for polymer and plastics formulations and can function as a cleaning/degreasing solvent in certain industrial formulations. As a chemical intermediate, it is used in organic synthesis to access fragrance, flavor, and other specialty chemicals. In perfumery, it may act as a fragrance ingredient or odorant, depending on formulation and regulatory requirements. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1304.67
    methanol 1693.37
    isopropanol 1367.56
    water 7.72
    ethyl acetate 511.9
    n-propanol 1187.59
    acetone 786.5
    n-butanol 1053.93
    acetonitrile 695.0
    DMF 710.18
    toluene 289.71
    isobutanol 893.28
    1,4-dioxane 1109.12
    methyl acetate 546.73
    THF 1368.58
    2-butanone 687.05
    n-pentanol 657.19
    sec-butanol 1117.73
    n-hexane 442.42
    ethylene glycol 378.4
    NMP 789.32
    cyclohexane 301.78
    DMSO 607.03
    n-butyl acetate 540.77
    n-octanol 551.57
    chloroform 1814.17
    n-propyl acetate 286.73
    acetic acid 809.23
    dichloromethane 1026.01
    cyclohexanone 943.82
    propylene glycol 648.52
    isopropyl acetate 346.37
    DMAc 557.26
    2-ethoxyethanol 564.27
    isopentanol 835.27
    n-heptane 229.29
    ethyl formate 326.31
    1,2-dichloroethane 557.5
    n-hexanol 1294.87
    2-methoxyethanol 1032.58
    isobutyl acetate 243.09
    tetrachloromethane 406.46
    n-pentyl acetate 335.26
    transcutol 1488.97
    n-heptanol 488.29
    ethylbenzene 203.93
    MIBK 385.01
    2-propoxyethanol 1187.31
    tert-butanol 1519.7
    MTBE 908.79
    2-butoxyethanol 561.15
    propionic acid 777.6
    o-xylene 232.43
    formic acid 262.46
    diethyl ether 712.12
    m-xylene 262.73
    p-xylene 259.74
    chlorobenzene 408.4
    dimethyl carbonate 120.3
    n-octane 84.75
    formamide 180.63
    cyclopentanone 909.84
    2-pentanone 559.9
    anisole 343.34
    cyclopentyl methyl ether 737.96
    gamma-butyrolactone 845.06
    1-methoxy-2-propanol 903.81
    pyridine 620.41
    3-pentanone 386.79
    furfural 665.8
    n-dodecane 62.15
    diethylene glycol 758.6
    diisopropyl ether 269.52
    tert-amyl alcohol 1116.45
    acetylacetone 462.27
    n-hexadecane 67.34
    acetophenone 270.46
    methyl propionate 369.96
    isopentyl acetate 510.87
    trichloroethylene 1006.79
    n-nonanol 432.38
    cyclohexanol 925.29
    benzyl alcohol 328.3
    2-ethylhexanol 625.35
    isooctanol 367.74
    dipropyl ether 479.03
    1,2-dichlorobenzene 343.18
    ethyl lactate 203.2
    propylene carbonate 467.8
    n-methylformamide 401.77
    2-pentanol 793.33
    n-pentane 299.22
    1-propoxy-2-propanol 855.45
    1-methoxy-2-propyl acetate 470.49
    2-(2-methoxypropoxy) propanol 446.83
    mesitylene 180.0
    ε-caprolactone 728.34
    p-cymene 175.17
    epichlorohydrin 789.52
    1,1,1-trichloroethane 827.26
    2-aminoethanol 719.14
    morpholine-4-carbaldehyde 781.56
    sulfolane 868.25
    2,2,4-trimethylpentane 128.07
    2-methyltetrahydrofuran 1107.15
    n-hexyl acetate 640.95
    isooctane 105.55
    2-(2-butoxyethoxy)ethanol 626.78
    sec-butyl acetate 235.64
    tert-butyl acetate 433.7
    decalin 143.48
    glycerin 635.37
    diglyme 852.95
    acrylic acid 562.54
    isopropyl myristate 221.13
    n-butyric acid 871.53
    acetyl acetate 274.27
    di(2-ethylhexyl) phthalate 204.54
    ethyl propionate 250.3
    nitromethane 677.96
    1,2-diethoxyethane 473.9
    benzonitrile 427.43
    trioctyl phosphate 172.05
    1-bromopropane 631.33
    gamma-valerolactone 962.46
    n-decanol 309.58
    triethyl phosphate 143.4
    4-methyl-2-pentanol 441.53
    propionitrile 664.23
    vinylene carbonate 403.15
    1,1,2-trichlorotrifluoroethane 678.2
    DMS 291.22
    cumene 171.13
    2-octanol 361.41
    2-hexanone 433.05
    octyl acetate 285.92
    limonene 318.9
    1,2-dimethoxyethane 799.28
    ethyl orthosilicate 158.42
    tributyl phosphate 191.26
    diacetone alcohol 574.21
    N,N-dimethylaniline 239.82
    acrylonitrile 615.98
    aniline 404.72
    1,3-propanediol 774.16
    bromobenzene 399.97
    dibromomethane 849.31
    1,1,2,2-tetrachloroethane 985.91
    2-methyl-cyclohexyl acetate 306.2
    tetrabutyl urea 229.59
    diisobutyl methanol 301.73
    2-phenylethanol 460.24
    styrene 226.27
    dioctyl adipate 262.18
    dimethyl sulfate 191.17
    ethyl butyrate 292.05
    methyl lactate 271.93
    butyl lactate 305.52
    diethyl carbonate 174.95
    propanediol butyl ether 625.59
    triethyl orthoformate 228.12
    p-tert-butyltoluene 179.6
    methyl 4-tert-butylbenzoate 329.01
    morpholine 1202.14
    tert-butylamine 1023.06
    n-dodecanol 229.09
    dimethoxymethane 407.96
    ethylene carbonate 342.41
    cyrene 305.47
    2-ethoxyethyl acetate 354.0
    2-ethylhexyl acetate 374.56
    1,2,4-trichlorobenzene 408.91
    4-methylpyridine 628.89
    dibutyl ether 432.05
    2,6-dimethyl-4-heptanol 301.73
    DEF 490.49
    dimethyl isosorbide 574.23
    tetrachloroethylene 658.88
    eugenol 325.01
    triacetin 400.46
    span 80 520.52
    1,4-butanediol 362.22
    1,1-dichloroethane 877.2
    2-methyl-1-pentanol 557.75
    methyl formate 263.43
    2-methyl-1-butanol 800.66
    n-decane 110.04
    butyronitrile 697.81
    3,7-dimethyl-1-octanol 496.98
    1-chlorooctane 330.29
    1-chlorotetradecane 121.07
    n-nonane 123.66
    undecane 78.48
    tert-butylcyclohexane 169.95
    cyclooctane 109.35
    cyclopentanol 922.25
    tetrahydropyran 1144.4
    tert-amyl methyl ether 624.25
    2,5,8-trioxanonane 587.04
    1-hexene 749.05
    2-isopropoxyethanol 466.69
    2,2,2-trifluoroethanol 218.5
    methyl butyrate 334.95

    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