3-Hydroxy-5-methyl-hexan-2-one

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  • Identifiers

    CAS number
    163038-04-8

    Molecular formula
    C7H14O2

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

    Safety labels

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sweet 70.84%
    Buttery 49.49%
    Creamy 43.11%
    Caramellic 40.44%
    Fruity 36.62%
    Nutty 33.43%
    Mint 30.81%
    Chocolate 30.29%
    Dairy 28.3%
    Milky 28.23%

     

    Flavor
    Fruity 42.93%
    Sweet 36.23%
    Sour 33.01%
    Cheese 30.87%
    Buttery 29.18%
    Creamy 28.01%
    Butter 27.68%
    Milky 27.43%
    Herbal 27.31%
    Pungent 25.47%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.0

    pKa est.
    8.92 (weak base)

    Molecular weight
    130.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    180°C

    Flash point

    • 72.2 ˚C est.

  • Synonyms

    • 3-Hydroxy-5-methyl-2-hexanone
    • 3-Hydroxy-5-methylhexan-2-one
    • 163038-04-8
    • 3-hydroxy-5-methyl-hexan-2-one
    • 2-Hexanone, 3-hydroxy-5-methyl
    • FEMA no. 3989, 3-Hydroxy-
    • (+/-)-3-Hydroxy-5-methylhexan-2-one
    • 04B83VY94W
    • 3-Hydroxy-5-methylhexan-2-one, (+/-)-
    • UNII-04B83VY94W
    • 2-Hexanone, 3-hydroxy-5-methyl- (9CI)
    • DTXSID30936782
    • 2-HEXANONE, 3-HYDROXY-5-METHYL-
    • SCHEMBL108283
    • DTXCID801365380
    • DB-270319
    • NS00123361
    • Q27247642
    • 605-311-0

  • Applications

    3-Hydroxy-5-methyl-hexan-2-one (CAS 163038-04-8) is used as an intermediate and fragrance ingredient in real-world applications. In perfumery and cosmetics, it may function as an odorant and/or aroma precursor, contributing to fruity and green notes. In the flavor industry, it may be evaluated as a flavor precursor or aroma component in formulations. In cosmetics and personal care, it is commonly used as a fragrance ingredient. In household and cleaning products, it may be added as a fragrance additive. In industrial manufacturing, it serves as a chemical intermediate for the synthesis of specialty chemicals. Additionally, it may be considered as a building block for specialty polymers or as a precursor to polymer additives, depending on formulation. Use depends on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 195.82
    methanol 318.44
    isopropanol 225.29
    water 14.91
    ethyl acetate 51.82
    n-propanol 194.34
    acetone 95.58
    n-butanol 151.78
    acetonitrile 59.95
    DMF 132.34
    toluene 16.84
    isobutanol 154.75
    1,4-dioxane 171.7
    methyl acetate 74.97
    THF 218.98
    2-butanone 87.12
    n-pentanol 103.13
    sec-butanol 201.82
    n-hexane 17.86
    ethylene glycol 152.72
    NMP 180.84
    cyclohexane 13.12
    DMSO 154.16
    n-butyl acetate 78.25
    n-octanol 101.62
    chloroform 175.47
    n-propyl acetate 42.86
    acetic acid 201.67
    dichloromethane 96.04
    cyclohexanone 142.18
    propylene glycol 213.5
    isopropyl acetate 44.93
    DMAc 141.17
    2-ethoxyethanol 140.47
    isopentanol 130.76
    n-heptane 14.5
    ethyl formate 53.8
    1,2-dichloroethane 58.23
    n-hexanol 197.86
    2-methoxyethanol 225.21
    isobutyl acetate 40.34
    tetrachloromethane 39.84
    n-pentyl acetate 61.27
    transcutol 313.92
    n-heptanol 106.03
    ethylbenzene 25.08
    MIBK 58.99
    2-propoxyethanol 227.98
    tert-butanol 287.65
    MTBE 116.11
    2-butoxyethanol 149.57
    propionic acid 153.51
    o-xylene 30.22
    formic acid 108.53
    diethyl ether 47.14
    m-xylene 28.14
    p-xylene 36.26
    chlorobenzene 40.13
    dimethyl carbonate 20.37
    n-octane 8.27
    formamide 58.97
    cyclopentanone 174.76
    2-pentanone 60.27
    anisole 58.44
    cyclopentyl methyl ether 88.32
    gamma-butyrolactone 177.91
    1-methoxy-2-propanol 183.64
    pyridine 63.96
    3-pentanone 43.51
    furfural 171.2
    n-dodecane 7.9
    diethylene glycol 222.76
    diisopropyl ether 26.49
    tert-amyl alcohol 233.7
    acetylacetone 75.99
    n-hexadecane 8.33
    acetophenone 64.0
    methyl propionate 48.56
    isopentyl acetate 92.3
    trichloroethylene 142.45
    n-nonanol 85.91
    cyclohexanol 133.38
    benzyl alcohol 69.44
    2-ethylhexanol 104.58
    isooctanol 87.47
    dipropyl ether 48.57
    1,2-dichlorobenzene 54.31
    ethyl lactate 57.71
    propylene carbonate 110.85
    n-methylformamide 77.45
    2-pentanol 111.59
    n-pentane 11.81
    1-propoxy-2-propanol 168.95
    1-methoxy-2-propyl acetate 86.71
    2-(2-methoxypropoxy) propanol 136.81
    mesitylene 24.62
    ε-caprolactone 128.45
    p-cymene 34.58
    epichlorohydrin 138.34
    1,1,1-trichloroethane 84.58
    2-aminoethanol 215.46
    morpholine-4-carbaldehyde 179.59
    sulfolane 254.76
    2,2,4-trimethylpentane 15.56
    2-methyltetrahydrofuran 153.6
    n-hexyl acetate 103.84
    isooctane 12.29
    2-(2-butoxyethoxy)ethanol 168.88
    sec-butyl acetate 37.45
    tert-butyl acetate 69.19
    decalin 14.54
    glycerin 256.9
    diglyme 229.31
    acrylic acid 134.25
    isopropyl myristate 46.46
    n-butyric acid 147.14
    acetyl acetate 43.36
    di(2-ethylhexyl) phthalate 61.14
    ethyl propionate 38.12
    nitromethane 129.47
    1,2-diethoxyethane 67.2
    benzonitrile 68.6
    trioctyl phosphate 49.35
    1-bromopropane 41.57
    gamma-valerolactone 202.39
    n-decanol 66.15
    triethyl phosphate 40.66
    4-methyl-2-pentanol 81.46
    propionitrile 66.44
    vinylene carbonate 90.95
    1,1,2-trichlorotrifluoroethane 186.85
    DMS 58.87
    cumene 30.43
    2-octanol 73.09
    2-hexanone 59.85
    octyl acetate 61.97
    limonene 51.49
    1,2-dimethoxyethane 151.24
    ethyl orthosilicate 40.83
    tributyl phosphate 48.18
    diacetone alcohol 134.6
    N,N-dimethylaniline 52.93
    acrylonitrile 77.45
    aniline 48.88
    1,3-propanediol 202.46
    bromobenzene 34.25
    dibromomethane 69.07
    1,1,2,2-tetrachloroethane 152.8
    2-methyl-cyclohexyl acetate 76.5
    tetrabutyl urea 60.5
    diisobutyl methanol 63.59
    2-phenylethanol 95.79
    styrene 23.56
    dioctyl adipate 65.68
    dimethyl sulfate 52.35
    ethyl butyrate 50.95
    methyl lactate 74.66
    butyl lactate 77.32
    diethyl carbonate 37.25
    propanediol butyl ether 179.0
    triethyl orthoformate 46.34
    p-tert-butyltoluene 36.62
    methyl 4-tert-butylbenzoate 101.36
    morpholine 163.81
    tert-butylamine 169.73
    n-dodecanol 52.41
    dimethoxymethane 63.39
    ethylene carbonate 69.82
    cyrene 120.23
    2-ethoxyethyl acetate 71.07
    2-ethylhexyl acetate 65.37
    1,2,4-trichlorobenzene 73.94
    4-methylpyridine 70.8
    dibutyl ether 48.37
    2,6-dimethyl-4-heptanol 63.59
    DEF 68.77
    dimethyl isosorbide 176.38
    tetrachloroethylene 107.37
    eugenol 109.75
    triacetin 92.04
    span 80 142.12
    1,4-butanediol 110.36
    1,1-dichloroethane 77.77
    2-methyl-1-pentanol 104.8
    methyl formate 62.9
    2-methyl-1-butanol 131.9
    n-decane 12.21
    butyronitrile 72.8
    3,7-dimethyl-1-octanol 99.74
    1-chlorooctane 43.48
    1-chlorotetradecane 19.69
    n-nonane 12.1
    undecane 9.43
    tert-butylcyclohexane 20.24
    cyclooctane 6.57
    cyclopentanol 166.15
    tetrahydropyran 113.82
    tert-amyl methyl ether 86.71
    2,5,8-trioxanonane 180.2
    1-hexene 41.65
    2-isopropoxyethanol 116.74
    2,2,2-trifluoroethanol 78.07
    methyl butyrate 55.77

    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