3-(Hydroxymethyl)-2-octanone

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  • Identifiers

    CAS number
    59191-78-5

    Molecular formula
    C9H18O2

    SMILES
    CCCCCC(CO)C(=O)C

  • Odor profile

    Fragrance
    Herbal 79.5%
    Sweet 66.56%
    Earthy 64.68%
    Fruity 52.83%
    Green 52.57%
    Spicy 51.97%
    Mushroom 48.82%
    Fresh 48.55%
    Oily 45.8%
    Musty 44.15%

     

    Flavor
    Fruity 51.4%
    Green 40.87%
    Herbal 40.66%
    Oily 39.11%
    Mushroom 35.47%
    Cheese 34.32%
    Tropical 31.0%
    Fatty 30.16%
    Sweet 29.99%
    Waxy 29.73%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    8.81 (weak base)

    Molecular weight
    158.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    236°C

    Flash point

    • 106.11 ˚C est.

    Solubility expt.

    • Slightly soluble in water; soluble in oils
    • Soluble (in ethanol)

  • Synonyms

    • 3-(Hydroxymethyl)octan-2-one
    • 3-(Hydroxymethyl)-2-octanone
    • 59191-78-5
    • 2-Octanone, 3-(hydroxymethyl)-
    • FEMA No. 3292
    • 3-Hydroxymethyl-2-octanone
    • EINECS 261-652-1
    • UNII-9O1364HRDW
    • 9O1364HRDW
    • DTXSID00866744
    • (+/-)-3-HYDROXYMETHYL-2-OCTANONE
    • 3-(HYDROXYMETHYL)-2-OCTANONE [FHFI]
    • hydroxymethyl hexyl ethyl ketone
    • SCHEMBL3506400
    • FEMA 3292
    • DTXCID50815000
    • CHEBI:179882
    • XLFYWCDNLLZTIW-UHFFFAOYSA-N
    • LMFA05000624
    • DB-293735
    • NS00012640
    • Q27272805

  • Applications

    3-(Hydroxymethyl)-2-octanone is primarily used as a fragrance ingredient and odorant, contributing fruity, sweet notes in perfumery and scented cosmetics, and it may be evaluated as a fixative in aroma formulations. It also serves as an intermediate in organic synthesis for fragrance compounds and other specialty chemicals. In industrial manufacturing, it can act as a solvent or co-solvent for formulation processes and as a reactive building block for polymer and coating systems, where the hydroxyl group enables further chemical modification. Additionally, it may be employed as a component in coatings and inks to impart functional or odor characteristics, and in cleaning products as a fragrance additive.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5989.81
    methanol 9741.55
    isopropanol 4968.73
    water 5.57
    ethyl acetate 1962.15
    n-propanol 4866.24
    acetone 4589.0
    n-butanol 3991.46
    acetonitrile 2402.49
    DMF 3182.61
    toluene 405.86
    isobutanol 3284.91
    1,4-dioxane 3516.62
    methyl acetate 1444.28
    THF 4358.36
    2-butanone 2213.77
    n-pentanol 2026.57
    sec-butanol 3129.2
    n-hexane 306.12
    ethylene glycol 1112.6
    NMP 2072.14
    cyclohexane 428.55
    DMSO 4429.92
    n-butyl acetate 1406.54
    n-octanol 489.0
    chloroform 3194.4
    n-propyl acetate 1122.59
    acetic acid 3451.83
    dichloromethane 2412.72
    cyclohexanone 3266.69
    propylene glycol 1580.75
    isopropyl acetate 1030.14
    DMAc 1144.15
    2-ethoxyethanol 1894.75
    isopentanol 2775.12
    n-heptane 112.41
    ethyl formate 1377.14
    1,2-dichloroethane 1898.73
    n-hexanol 1854.13
    2-methoxyethanol 4089.33
    isobutyl acetate 605.03
    tetrachloromethane 689.51
    n-pentyl acetate 647.39
    transcutol 4127.18
    n-heptanol 532.69
    ethylbenzene 231.98
    MIBK 891.82
    2-propoxyethanol 2029.56
    tert-butanol 4676.65
    MTBE 2111.86
    2-butoxyethanol 903.9
    propionic acid 2466.86
    o-xylene 280.82
    formic acid 1410.7
    diethyl ether 2107.46
    m-xylene 311.23
    p-xylene 329.45
    chlorobenzene 817.75
    dimethyl carbonate 260.54
    n-octane 33.56
    formamide 1652.75
    cyclopentanone 3191.39
    2-pentanone 1889.87
    anisole 546.31
    cyclopentyl methyl ether 1907.19
    gamma-butyrolactone 3187.32
    1-methoxy-2-propanol 2427.1
    pyridine 1952.87
    3-pentanone 973.17
    furfural 2073.72
    n-dodecane 19.36
    diethylene glycol 1505.7
    diisopropyl ether 448.73
    tert-amyl alcohol 2712.05
    acetylacetone 1320.23
    n-hexadecane 22.89
    acetophenone 484.78
    methyl propionate 1074.76
    isopentyl acetate 1081.09
    trichloroethylene 3149.5
    n-nonanol 379.85
    cyclohexanol 2731.31
    benzyl alcohol 641.91
    2-ethylhexanol 802.1
    isooctanol 414.79
    dipropyl ether 783.83
    1,2-dichlorobenzene 667.21
    ethyl lactate 397.73
    propylene carbonate 1402.6
    n-methylformamide 2520.65
    2-pentanol 2036.91
    n-pentane 231.8
    1-propoxy-2-propanol 1418.65
    1-methoxy-2-propyl acetate 863.35
    2-(2-methoxypropoxy) propanol 614.31
    mesitylene 214.16
    ε-caprolactone 2323.48
    p-cymene 167.83
    epichlorohydrin 2827.44
    1,1,1-trichloroethane 1843.85
    2-aminoethanol 2586.0
    morpholine-4-carbaldehyde 1905.77
    sulfolane 3026.05
    2,2,4-trimethylpentane 94.78
    2-methyltetrahydrofuran 3695.39
    n-hexyl acetate 808.68
    isooctane 77.24
    2-(2-butoxyethoxy)ethanol 994.63
    sec-butyl acetate 623.15
    tert-butyl acetate 1027.37
    decalin 120.29
    glycerin 1523.76
    diglyme 1755.2
    acrylic acid 1743.79
    isopropyl myristate 224.62
    n-butyric acid 3542.17
    acetyl acetate 767.84
    di(2-ethylhexyl) phthalate 232.64
    ethyl propionate 747.34
    nitromethane 3602.63
    1,2-diethoxyethane 1130.03
    benzonitrile 951.26
    trioctyl phosphate 192.06
    1-bromopropane 1200.59
    gamma-valerolactone 3292.06
    n-decanol 251.91
    triethyl phosphate 231.4
    4-methyl-2-pentanol 781.66
    propionitrile 1991.29
    vinylene carbonate 1136.1
    1,1,2-trichlorotrifluoroethane 2004.67
    DMS 436.36
    cumene 167.76
    2-octanol 352.04
    2-hexanone 1260.0
    octyl acetate 297.07
    limonene 346.81
    1,2-dimethoxyethane 2567.31
    ethyl orthosilicate 251.14
    tributyl phosphate 256.82
    diacetone alcohol 1235.22
    N,N-dimethylaniline 314.15
    acrylonitrile 1866.13
    aniline 1082.6
    1,3-propanediol 3162.25
    bromobenzene 715.17
    dibromomethane 1700.23
    1,1,2,2-tetrachloroethane 2741.39
    2-methyl-cyclohexyl acetate 476.12
    tetrabutyl urea 287.89
    diisobutyl methanol 375.22
    2-phenylethanol 639.94
    styrene 323.4
    dioctyl adipate 343.88
    dimethyl sulfate 492.44
    ethyl butyrate 724.56
    methyl lactate 568.65
    butyl lactate 558.62
    diethyl carbonate 369.09
    propanediol butyl ether 954.07
    triethyl orthoformate 463.17
    p-tert-butyltoluene 171.24
    methyl 4-tert-butylbenzoate 420.68
    morpholine 4801.9
    tert-butylamine 2791.08
    n-dodecanol 170.61
    dimethoxymethane 1297.33
    ethylene carbonate 1115.43
    cyrene 508.02
    2-ethoxyethyl acetate 741.73
    2-ethylhexyl acetate 723.42
    1,2,4-trichlorobenzene 774.21
    4-methylpyridine 1708.12
    dibutyl ether 551.78
    2,6-dimethyl-4-heptanol 375.22
    DEF 1661.37
    dimethyl isosorbide 873.91
    tetrachloroethylene 2075.23
    eugenol 441.21
    triacetin 563.39
    span 80 640.23
    1,4-butanediol 993.59
    1,1-dichloroethane 2209.59
    2-methyl-1-pentanol 1339.74
    methyl formate 1331.38
    2-methyl-1-butanol 2378.91
    n-decane 41.46
    butyronitrile 2346.54
    3,7-dimethyl-1-octanol 474.76
    1-chlorooctane 243.73
    1-chlorotetradecane 67.42
    n-nonane 44.96
    undecane 26.91
    tert-butylcyclohexane 110.48
    cyclooctane 88.93
    cyclopentanol 3198.15
    tetrahydropyran 4337.05
    tert-amyl methyl ether 1097.26
    2,5,8-trioxanonane 972.36
    1-hexene 958.99
    2-isopropoxyethanol 1106.23
    2,2,2-trifluoroethanol 858.99
    methyl butyrate 1259.61

    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