3-Methylhexan-2-one

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  • Identifiers

    CAS number
    2550-21-2

    Molecular formula
    C7H14O

    SMILES
    CCCC(C)C(=O)C

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 89.04%
    Ketonic 78.05%
    Herbal 69.03%
    Cheesy 56.72%
    Ethereal 48.49%
    Mint 43.19%
    Dairy 36.38%
    Pungent 34.01%
    Fermented 33.96%
    Sweet 33.64%

     

    Flavor
    Fruity 47.49%
    Green 38.53%
    Herbal 35.81%
    Ethereal 33.58%
    Earthy 25.71%
    Oily 24.37%
    Fishy 23.43%
    Herb 23.21%
    Sweet 22.94%
    Cheese 22.58%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    9.23 (weak base)

    Molecular weight
    114.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    140°C

    Flash point

    • 30.33 ˚C est.

  • Synonyms

    • 3-Methyl-2-hexanone
    • 3-Methylhexan-2-one
    • 2550-21-2
    • 2-Hexanone, 3-methyl-
    • EINECS 219-846-9
    • DTXSID80870985
    • 1-methylbutyl methyl ketone
    • MFCD00039948
    • Methyl 1-Methylbutyl Ketone
    • SCHEMBL64807
    • DTXCID40818661
    • CHEBI:195744
    • CH3(CH2)2CH(CH3)COCH3
    • CAA55021
    • LMFA12000083
    • AKOS009157390
    • BS-53371
    • DB-046718
    • CS-0205038
    • M0234
    • NS00046577
    • T72174
    • EN300-1261158
    • InChI=1/C7H14O/c1-4-5-6(2)7(3)8/h6H,4-5H2,1-3H
    • 219-846-9

  • Applications

    3-Methylhexan-2-one (CAS 2550-21-2) is used as a fragrance ingredient in perfumery and is sometimes evaluated for flavor applications in foods; it can also be incorporated into cosmetics and personal care products, as well as household products, as a fragrance component. In industrial settings it can function as a processing solvent and chemical intermediate, serving as a solvent or processing aid in coatings, inks, and adhesives, and may also be used as a solvent or intermediate in polymer/plastics applications. Usage is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1855.13
    methanol 2116.71
    isopropanol 1790.82
    water 5.49
    ethyl acetate 783.58
    n-propanol 1563.45
    acetone 971.27
    n-butanol 1392.23
    acetonitrile 1235.05
    DMF 976.4
    toluene 473.86
    isobutanol 1216.51
    1,4-dioxane 1602.61
    methyl acetate 850.84
    THF 1608.23
    2-butanone 1002.53
    n-pentanol 988.56
    sec-butanol 1488.57
    n-hexane 451.17
    ethylene glycol 359.41
    NMP 939.6
    cyclohexane 319.43
    DMSO 787.66
    n-butyl acetate 884.2
    n-octanol 686.26
    chloroform 2960.89
    n-propyl acetate 509.11
    acetic acid 999.32
    dichloromethane 1953.66
    cyclohexanone 1238.46
    propylene glycol 584.67
    isopropyl acetate 511.03
    DMAc 745.1
    2-ethoxyethanol 874.9
    isopentanol 1153.28
    n-heptane 211.12
    ethyl formate 534.85
    1,2-dichloroethane 985.15
    n-hexanol 1373.96
    2-methoxyethanol 1322.12
    isobutyl acetate 399.07
    tetrachloromethane 734.54
    n-pentyl acetate 586.25
    transcutol 2168.63
    n-heptanol 650.97
    ethylbenzene 357.29
    MIBK 490.88
    2-propoxyethanol 1371.84
    tert-butanol 1875.46
    MTBE 1309.07
    2-butoxyethanol 806.48
    propionic acid 996.36
    o-xylene 364.36
    formic acid 324.73
    diethyl ether 969.43
    m-xylene 358.31
    p-xylene 464.51
    chlorobenzene 697.87
    dimethyl carbonate 146.44
    n-octane 101.46
    formamide 298.16
    cyclopentanone 1229.59
    2-pentanone 706.01
    anisole 573.99
    cyclopentyl methyl ether 796.79
    gamma-butyrolactone 1170.56
    1-methoxy-2-propanol 997.8
    pyridine 1133.96
    3-pentanone 522.14
    furfural 1044.55
    n-dodecane 74.52
    diethylene glycol 865.61
    diisopropyl ether 341.81
    tert-amyl alcohol 1512.0
    acetylacetone 584.6
    n-hexadecane 81.22
    acetophenone 459.63
    methyl propionate 507.18
    isopentyl acetate 789.74
    trichloroethylene 1834.28
    n-nonanol 532.19
    cyclohexanol 1110.22
    benzyl alcohol 547.39
    2-ethylhexanol 734.97
    isooctanol 501.99
    dipropyl ether 587.58
    1,2-dichlorobenzene 588.47
    ethyl lactate 282.14
    propylene carbonate 635.68
    n-methylformamide 602.94
    2-pentanol 983.45
    n-pentane 302.46
    1-propoxy-2-propanol 984.86
    1-methoxy-2-propyl acetate 577.33
    2-(2-methoxypropoxy) propanol 569.74
    mesitylene 243.57
    ε-caprolactone 1037.15
    p-cymene 268.06
    epichlorohydrin 1218.06
    1,1,1-trichloroethane 1380.7
    2-aminoethanol 816.35
    morpholine-4-carbaldehyde 1042.52
    sulfolane 1126.22
    2,2,4-trimethylpentane 156.0
    2-methyltetrahydrofuran 1514.12
    n-hexyl acetate 862.75
    isooctane 121.26
    2-(2-butoxyethoxy)ethanol 828.5
    sec-butyl acetate 412.39
    tert-butyl acetate 550.85
    decalin 175.15
    glycerin 604.63
    diglyme 1171.34
    acrylic acid 715.89
    isopropyl myristate 295.4
    n-butyric acid 1181.62
    acetyl acetate 388.7
    di(2-ethylhexyl) phthalate 262.05
    ethyl propionate 410.59
    nitromethane 979.04
    1,2-diethoxyethane 814.27
    benzonitrile 814.95
    trioctyl phosphate 212.68
    1-bromopropane 1051.59
    gamma-valerolactone 1305.39
    n-decanol 364.6
    triethyl phosphate 211.61
    4-methyl-2-pentanol 552.15
    propionitrile 1085.13
    vinylene carbonate 594.19
    1,1,2-trichlorotrifluoroethane 885.46
    DMS 391.28
    cumene 278.57
    2-octanol 508.28
    2-hexanone 655.86
    octyl acetate 365.25
    limonene 417.84
    1,2-dimethoxyethane 1152.37
    ethyl orthosilicate 231.71
    tributyl phosphate 249.88
    diacetone alcohol 645.31
    N,N-dimethylaniline 382.55
    acrylonitrile 1102.17
    aniline 658.12
    1,3-propanediol 984.34
    bromobenzene 709.69
    dibromomethane 1531.42
    1,1,2,2-tetrachloroethane 1575.22
    2-methyl-cyclohexyl acetate 425.49
    tetrabutyl urea 271.72
    diisobutyl methanol 372.97
    2-phenylethanol 647.39
    styrene 414.7
    dioctyl adipate 338.91
    dimethyl sulfate 231.34
    ethyl butyrate 489.65
    methyl lactate 303.98
    butyl lactate 446.84
    diethyl carbonate 291.65
    propanediol butyl ether 786.49
    triethyl orthoformate 347.95
    p-tert-butyltoluene 264.76
    methyl 4-tert-butylbenzoate 430.67
    morpholine 1739.6
    tert-butylamine 1352.7
    n-dodecanol 270.79
    dimethoxymethane 488.59
    ethylene carbonate 493.01
    cyrene 385.56
    2-ethoxyethyl acetate 595.21
    2-ethylhexyl acetate 597.86
    1,2,4-trichlorobenzene 687.26
    4-methylpyridine 1169.23
    dibutyl ether 631.82
    2,6-dimethyl-4-heptanol 372.97
    DEF 719.23
    dimethyl isosorbide 720.66
    tetrachloroethylene 1145.05
    eugenol 455.33
    triacetin 513.35
    span 80 595.48
    1,4-butanediol 470.33
    1,1-dichloroethane 1529.76
    2-methyl-1-pentanol 862.49
    methyl formate 388.69
    2-methyl-1-butanol 1112.39
    n-decane 134.89
    butyronitrile 1132.31
    3,7-dimethyl-1-octanol 614.81
    1-chlorooctane 432.61
    1-chlorotetradecane 156.13
    n-nonane 148.51
    undecane 94.46
    tert-butylcyclohexane 209.98
    cyclooctane 110.18
    cyclopentanol 1170.43
    tetrahydropyran 1521.57
    tert-amyl methyl ether 828.77
    2,5,8-trioxanonane 742.49
    1-hexene 955.47
    2-isopropoxyethanol 714.61
    2,2,2-trifluoroethanol 280.16
    methyl butyrate 579.93

    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