4-Hydroxy-5-methyl-2-hexanone

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  • Identifiers

    CAS number
    38836-21-4

    Molecular formula
    C7H14O2

    SMILES
    CC(C)C(CC(=O)C)O

    Safety labels

  • Odor profile

    Fragrance
    Fruity 57.23%
    Sweet 50.61%
    Herbal 34.28%
    Floral 31.1%
    Earthy 29.74%
    Mint 28.73%
    Creamy 27.98%
    Oily 27.14%
    Fresh 24.37%
    Musty 24.24%

     

    Flavor
    Fruity 47.26%
    Tropical 33.67%
    Cheese 27.27%
    Herbal 27.21%
    Oily 26.66%
    Sweet 25.88%
    Pungent 24.92%
    Herb 23.22%
    Sour 22.47%
    Butter 22.35%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    0.6

    pKa est.
    9.12 (weak base)

    Molecular weight
    130.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    192°C

    Flash point

    • 79.59 ˚C est.

  • Synonyms

    • 4-Hydroxy-5-methyl-2-hexanone
    • 38836-21-4
    • DTXSID80292481
    • RefChem:1070791
    • DTXCID50243622
    • 4-hydroxy-5-methylhexan-2-one
    • 2-Hexanone, 4-hydroxy-5-methyl-
    • NSC83147
    • NCIOpen2_001047
    • SCHEMBL3912069
    • 5-methyl-4-hydroxy-2-hexanone
    • BXQODTBLKZARFD-UHFFFAOYSA-N
    • 4-Hydroxy-5-methyl-2-hexanone #
    • NSC-83147
    • DB-263122
    • 836H214
    • 38836-21-4

  • Applications

    4-Hydroxy-5-methyl-2-hexanone (CAS 38836-21-4) is primarily used as an intermediate in fragrance and flavor chemistry, serving as a building block for the synthesis of aroma compounds and fragrance ingredients. It may also act as a reactive intermediate in cosmetics and personal-care formulations, contributing to fragrance profiles. The compound is commonly evaluated as a chiral or functionalized building block in pharmaceutical synthesis. In industrial manufacturing, it is explored for use in coatings and inks as a precursor to odor-active compounds or fragrance additives, and in polymers/plastics as a functionalized intermediate for specialty materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 352.58
    methanol 542.75
    isopropanol 426.34
    water 37.95
    ethyl acetate 88.89
    n-propanol 343.73
    acetone 199.51
    n-butanol 279.46
    acetonitrile 117.64
    DMF 331.56
    toluene 26.13
    isobutanol 278.22
    1,4-dioxane 242.61
    methyl acetate 133.17
    THF 347.82
    2-butanone 168.47
    n-pentanol 169.94
    sec-butanol 340.0
    n-hexane 27.37
    ethylene glycol 247.45
    NMP 278.02
    cyclohexane 16.04
    DMSO 248.59
    n-butyl acetate 75.18
    n-octanol 130.5
    chloroform 264.42
    n-propyl acetate 53.52
    acetic acid 243.43
    dichloromethane 148.02
    cyclohexanone 196.77
    propylene glycol 444.37
    isopropyl acetate 68.38
    DMAc 308.51
    2-ethoxyethanol 211.66
    isopentanol 219.07
    n-heptane 17.76
    ethyl formate 83.66
    1,2-dichloroethane 81.64
    n-hexanol 253.25
    2-methoxyethanol 404.68
    isobutyl acetate 48.21
    tetrachloromethane 59.92
    n-pentyl acetate 62.54
    transcutol 335.85
    n-heptanol 126.92
    ethylbenzene 32.24
    MIBK 91.89
    2-propoxyethanol 311.11
    tert-butanol 479.24
    MTBE 178.42
    2-butoxyethanol 182.71
    propionic acid 253.01
    o-xylene 37.75
    formic acid 142.77
    diethyl ether 87.86
    m-xylene 37.14
    p-xylene 46.94
    chlorobenzene 50.7
    dimethyl carbonate 37.84
    n-octane 9.51
    formamide 85.85
    cyclopentanone 257.11
    2-pentanone 111.26
    anisole 80.24
    cyclopentyl methyl ether 131.5
    gamma-butyrolactone 233.09
    1-methoxy-2-propanol 352.36
    pyridine 91.91
    3-pentanone 81.04
    furfural 206.37
    n-dodecane 8.74
    diethylene glycol 300.79
    diisopropyl ether 36.74
    tert-amyl alcohol 354.61
    acetylacetone 119.42
    n-hexadecane 9.39
    acetophenone 81.18
    methyl propionate 91.12
    isopentyl acetate 85.68
    trichloroethylene 184.26
    n-nonanol 105.98
    cyclohexanol 196.41
    benzyl alcohol 97.9
    2-ethylhexanol 112.37
    isooctanol 96.8
    dipropyl ether 61.58
    1,2-dichlorobenzene 61.05
    ethyl lactate 78.63
    propylene carbonate 133.13
    n-methylformamide 160.18
    2-pentanol 199.74
    n-pentane 19.38
    1-propoxy-2-propanol 213.6
    1-methoxy-2-propyl acetate 101.23
    2-(2-methoxypropoxy) propanol 149.89
    mesitylene 30.05
    ε-caprolactone 164.63
    p-cymene 34.66
    epichlorohydrin 190.73
    1,1,1-trichloroethane 127.34
    2-aminoethanol 372.88
    morpholine-4-carbaldehyde 268.72
    sulfolane 302.85
    2,2,4-trimethylpentane 18.84
    2-methyltetrahydrofuran 228.03
    n-hexyl acetate 119.74
    isooctane 15.01
    2-(2-butoxyethoxy)ethanol 190.86
    sec-butyl acetate 47.77
    tert-butyl acetate 95.73
    decalin 16.43
    glycerin 441.08
    diglyme 261.68
    acrylic acid 207.25
    isopropyl myristate 49.77
    n-butyric acid 220.68
    acetyl acetate 61.08
    di(2-ethylhexyl) phthalate 62.19
    ethyl propionate 53.91
    nitromethane 198.57
    1,2-diethoxyethane 77.44
    benzonitrile 86.61
    trioctyl phosphate 51.03
    1-bromopropane 68.8
    gamma-valerolactone 293.13
    n-decanol 78.8
    triethyl phosphate 42.45
    4-methyl-2-pentanol 120.61
    propionitrile 124.15
    vinylene carbonate 110.48
    1,1,2-trichlorotrifluoroethane 255.57
    DMS 71.15
    cumene 35.33
    2-octanol 88.72
    2-hexanone 84.82
    octyl acetate 67.48
    limonene 52.11
    1,2-dimethoxyethane 227.04
    ethyl orthosilicate 42.69
    tributyl phosphate 51.16
    diacetone alcohol 193.02
    N,N-dimethylaniline 68.64
    acrylonitrile 139.72
    aniline 76.74
    1,3-propanediol 346.01
    bromobenzene 41.76
    dibromomethane 106.51
    1,1,2,2-tetrachloroethane 201.02
    2-methyl-cyclohexyl acetate 74.16
    tetrabutyl urea 67.98
    diisobutyl methanol 69.38
    2-phenylethanol 109.19
    styrene 32.36
    dioctyl adipate 68.31
    dimethyl sulfate 82.91
    ethyl butyrate 54.73
    methyl lactate 124.72
    butyl lactate 85.89
    diethyl carbonate 40.48
    propanediol butyl ether 227.65
    triethyl orthoformate 48.79
    p-tert-butyltoluene 36.93
    methyl 4-tert-butylbenzoate 108.24
    morpholine 266.45
    tert-butylamine 255.26
    n-dodecanol 58.64
    dimethoxymethane 126.94
    ethylene carbonate 88.01
    cyrene 140.48
    2-ethoxyethyl acetate 75.8
    2-ethylhexyl acetate 62.45
    1,2,4-trichlorobenzene 83.32
    4-methylpyridine 106.09
    dibutyl ether 60.12
    2,6-dimethyl-4-heptanol 69.38
    DEF 123.14
    dimethyl isosorbide 185.55
    tetrachloroethylene 125.59
    eugenol 120.05
    triacetin 105.47
    span 80 159.65
    1,4-butanediol 170.22
    1,1-dichloroethane 131.87
    2-methyl-1-pentanol 148.12
    methyl formate 112.86
    2-methyl-1-butanol 225.67
    n-decane 14.69
    butyronitrile 123.99
    3,7-dimethyl-1-octanol 113.44
    1-chlorooctane 50.97
    1-chlorotetradecane 21.16
    n-nonane 14.73
    undecane 11.03
    tert-butylcyclohexane 22.74
    cyclooctane 7.54
    cyclopentanol 266.43
    tetrahydropyran 177.18
    tert-amyl methyl ether 127.74
    2,5,8-trioxanonane 187.08
    1-hexene 67.5
    2-isopropoxyethanol 159.13
    2,2,2-trifluoroethanol 111.47
    methyl butyrate 76.38

    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