1-Hydroxy-4-methyl-2-pentanone

Overview IFRA Request a quote

  • Identifiers

    CAS number
    68113-55-3

    Molecular formula
    C6H12O2

    SMILES
    CC(C)CC(=O)CO

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 83.4%
    Sweet 48.24%
    Ethereal 48.21%
    Fermented 39.31%
    Buttery 37.82%
    Oily 34.29%
    Pungent 34.13%
    Caramellic 33.09%
    Cheesy 31.92%
    Winey 28.61%

     

    Flavor
    Sweet 57.35%
    Fruity 54.43%
    Cheese 32.39%
    Butter 29.15%
    Sour 28.78%
    Herbal 27.71%
    Pungent 25.59%
    Musty 25.28%
    Buttery 25.28%
    Caramel 24.82%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    0.6

    pKa est.
    8.81 (weak base)

    Molecular weight
    116.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    180°C

    Flash point

    • 75.0 ˚C est.

    Solubility expt.

    • Practically insoluble or insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • 1-HYDROXY-4-METHYL-2-PENTANONE
    • 1-HYDROXY-4-METHYLPENTAN-2-ONE
    • 68113-55-3
    • 2-Pentanone, 1-hydroxy-4-methyl-
    • FEMA No. 4463
    • UNII-60PZB594QD
    • 60PZB594QD
    • DTXSID60218306
    • Oxymethylisobutylketon
    • SCHEMBL359488
    • DTXCID40140797
    • ARVGGOVEVYSUPQ-UHFFFAOYSA-N
    • CHEBI:195499
    • NS00022671
    • EN300-370711
    • Q27263244
    • 614-277-6

  • Applications

    1-Hydroxy-4-methyl-2-pentanone (CAS 68113-55-3) is primarily used as an intermediate in fragrance and flavor chemistry, serving as a building block for the synthesis of aroma compounds. It is commonly evaluated for use in cosmetics/personal care formulations as a fragrance component or odorant precursor. In industrial manufacturing, it can function as a reactive intermediate in the synthesis of specialty chemicals and as a processing aid in certain formulations. It may also be considered for coatings/inks applications as a solvent or intermediate, and may be used in cleaning formulations as a solvent or co-solvent under appropriate handling and regulatory considerations. Its use is typically subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 217.78
    methanol 518.44
    isopropanol 148.61
    water 35.39
    ethyl acetate 37.32
    n-propanol 164.15
    acetone 74.94
    n-butanol 119.98
    acetonitrile 53.8
    DMF 131.73
    toluene 9.12
    isobutanol 105.97
    1,4-dioxane 123.1
    methyl acetate 51.4
    THF 176.45
    2-butanone 53.62
    n-pentanol 72.28
    sec-butanol 114.76
    n-hexane 8.58
    ethylene glycol 250.88
    NMP 201.05
    cyclohexane 7.57
    DMSO 180.23
    n-butyl acetate 66.65
    n-octanol 70.09
    chloroform 109.11
    n-propyl acetate 35.91
    acetic acid 336.03
    dichloromethane 71.46
    cyclohexanone 110.61
    propylene glycol 214.11
    isopropyl acetate 28.34
    DMAc 103.26
    2-ethoxyethanol 128.61
    isopentanol 84.47
    n-heptane 11.24
    ethyl formate 51.88
    1,2-dichloroethane 44.77
    n-hexanol 161.81
    2-methoxyethanol 239.76
    isobutyl acetate 30.74
    tetrachloromethane 25.69
    n-pentyl acetate 44.72
    transcutol 299.8
    n-heptanol 74.67
    ethylbenzene 12.0
    MIBK 38.44
    2-propoxyethanol 233.88
    tert-butanol 183.44
    MTBE 59.16
    2-butoxyethanol 121.87
    propionic acid 167.94
    o-xylene 16.13
    formic acid 246.99
    diethyl ether 30.46
    m-xylene 14.92
    p-xylene 16.31
    chlorobenzene 28.45
    dimethyl carbonate 18.88
    n-octane 4.7
    formamide 107.27
    cyclopentanone 133.91
    2-pentanone 42.6
    anisole 38.08
    cyclopentyl methyl ether 65.57
    gamma-butyrolactone 183.53
    1-methoxy-2-propanol 154.49
    pyridine 50.99
    3-pentanone 29.89
    furfural 161.51
    n-dodecane 4.73
    diethylene glycol 251.38
    diisopropyl ether 14.69
    tert-amyl alcohol 129.61
    acetylacetone 54.24
    n-hexadecane 4.91
    acetophenone 46.1
    methyl propionate 37.36
    isopentyl acetate 64.76
    trichloroethylene 108.75
    n-nonanol 58.22
    cyclohexanol 98.17
    benzyl alcohol 53.78
    2-ethylhexanol 78.22
    isooctanol 57.93
    dipropyl ether 43.09
    1,2-dichlorobenzene 40.52
    ethyl lactate 51.15
    propylene carbonate 103.35
    n-methylformamide 107.83
    2-pentanol 68.28
    n-pentane 6.77
    1-propoxy-2-propanol 149.03
    1-methoxy-2-propyl acetate 74.42
    2-(2-methoxypropoxy) propanol 119.23
    mesitylene 13.66
    ε-caprolactone 108.65
    p-cymene 23.99
    epichlorohydrin 120.48
    1,1,1-trichloroethane 49.53
    2-aminoethanol 272.07
    morpholine-4-carbaldehyde 182.3
    sulfolane 262.95
    2,2,4-trimethylpentane 7.99
    2-methyltetrahydrofuran 108.33
    n-hexyl acetate 75.84
    isooctane 6.72
    2-(2-butoxyethoxy)ethanol 151.49
    sec-butyl acetate 26.71
    tert-butyl acetate 49.34
    decalin 7.72
    glycerin 297.75
    diglyme 204.67
    acrylic acid 176.48
    isopropyl myristate 34.5
    n-butyric acid 148.58
    acetyl acetate 30.89
    di(2-ethylhexyl) phthalate 48.99
    ethyl propionate 30.88
    nitromethane 167.87
    1,2-diethoxyethane 53.49
    benzonitrile 51.83
    trioctyl phosphate 42.57
    1-bromopropane 27.01
    gamma-valerolactone 185.85
    n-decanol 45.7
    triethyl phosphate 34.77
    4-methyl-2-pentanol 47.33
    propionitrile 52.15
    vinylene carbonate 86.21
    1,1,2-trichlorotrifluoroethane 182.24
    DMS 50.66
    cumene 15.83
    2-octanol 45.97
    2-hexanone 41.99
    octyl acetate 47.46
    limonene 36.76
    1,2-dimethoxyethane 118.25
    ethyl orthosilicate 34.44
    tributyl phosphate 43.5
    diacetone alcohol 107.22
    N,N-dimethylaniline 34.36
    acrylonitrile 67.79
    aniline 34.74
    1,3-propanediol 226.85
    bromobenzene 21.77
    dibromomethane 49.16
    1,1,2,2-tetrachloroethane 100.75
    2-methyl-cyclohexyl acetate 62.86
    tetrabutyl urea 54.78
    diisobutyl methanol 46.98
    2-phenylethanol 74.45
    styrene 12.34
    dioctyl adipate 52.71
    dimethyl sulfate 48.46
    ethyl butyrate 44.6
    methyl lactate 68.85
    butyl lactate 65.5
    diethyl carbonate 32.26
    propanediol butyl ether 144.75
    triethyl orthoformate 38.99
    p-tert-butyltoluene 25.49
    methyl 4-tert-butylbenzoate 80.22
    morpholine 137.96
    tert-butylamine 99.59
    n-dodecanol 35.94
    dimethoxymethane 57.38
    ethylene carbonate 64.25
    cyrene 109.54
    2-ethoxyethyl acetate 55.22
    2-ethylhexyl acetate 47.37
    1,2,4-trichlorobenzene 52.19
    4-methylpyridine 43.81
    dibutyl ether 31.06
    2,6-dimethyl-4-heptanol 46.98
    DEF 54.28
    dimethyl isosorbide 164.24
    tetrachloroethylene 80.69
    eugenol 92.09
    triacetin 72.67
    span 80 120.7
    1,4-butanediol 111.57
    1,1-dichloroethane 43.78
    2-methyl-1-pentanol 63.3
    methyl formate 79.19
    2-methyl-1-butanol 85.82
    n-decane 6.72
    butyronitrile 50.88
    3,7-dimethyl-1-octanol 65.04
    1-chlorooctane 28.04
    1-chlorotetradecane 12.6
    n-nonane 6.61
    undecane 5.41
    tert-butylcyclohexane 10.48
    cyclooctane 3.69
    cyclopentanol 129.5
    tetrahydropyran 77.92
    tert-amyl methyl ether 48.62
    2,5,8-trioxanonane 163.32
    1-hexene 20.71
    2-isopropoxyethanol 89.63
    2,2,2-trifluoroethanol 120.45
    methyl butyrate 45.02

    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