3-Octanone

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  • Identifiers

    CAS number
    106-68-3

    Molecular formula
    C8H16O

    SMILES
    CCCCCC(=O)CC

    Safety labels

    Flammable
    Flammable

    Retention indicies (RI)

    • DB5: 985.67
    • Carbowax: 1243.83

  • Odor profile

    Fruity 89.5%
    Green 87.86%
    Herbal 76.62%
    Sweet 70.86%
    Cheesy 58.33%
    Fatty 56.75%
    Fresh 55.88%
    Earthy 52.35%
    Ketonic 50.73%
    Musty 47.46%

    Scent© AI

    Odor threshold

    • Odor Threshold Low: 5.9 [mmHg]. Odor threshold from AIHA
    • Odor Threshold Low: 6.0 [mmHg]. [CHEMINFO] Odor threshold form CHEMINFO

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    9.0 (weak base)

    Molecular weight
    128.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Melting point expt.

    • -23.00 °C. @ 760.00 mm Hg

    Boiling point

    • 332.6 to 334.4 °F at 760 mmHg (USCG, 1999)
    • 167.5 °C
    • 167.00 to 170.00 °C. @ 760.00 mm Hg

    Flash point est.
    49.32 ˚C

    Flash point expt.

    • 115 °F (USCG, 1999)
    • 59 °C

    Solubility expt.

    • Slightly miscible (USCG, 1999)
    • Miscible with ethanol, ether
    • Miscible with oxygenated solvents.
    • In water, 2.6X10+3 mg/L at 20 °C
    • 2.6 mg/mL at 20 °C
    • soluble in most common organic solvents; insoluble in water
    • 1 ml in 5 ml 60% alcohol; 1 ml in 3 ml 70% alcohol (in ethanol)

  • Synonyms

    • 3-Octanone
    • Octan-3-one
    • 106-68-3
    • Ethyl amyl ketone
    • Ethyl pentyl ketone
    • Amyl ethyl ketone
    • n-Octanone-3
    • Ethyl n-pentyl ketone
    • Ethyl n-amyl ketone
    • 3-Oxooctane
    • 3-Octanone (natural)
    • FEMA No. 2803
    • Ethyl n-amylketone
    • n-AMYL ETHYL KETONE
    • NSC 60161
    • HSDB 5371
    • EAK
    • EINECS 203-423-0
    • BRN 1700021
    • CCRIS 8808
    • DTXSID3041954
    • CHEBI:80946
    • AI3-36116
    • MFCD00009515
    • NSC-60161
    • UNII-79173B4107
    • OCTANONE, 3-
    • DTXCID1021954
    • 79173B4107
    • 2-Heptanone, methyl-
    • UN2271
    • 1-ethyl hexanal
    • 3-octanon
    • octane-3-one
    • octan-6-one
    • 3-OCTANONE [MI]
    • 3-Octanone, >=98%
    • SCHEMBL5593
    • 3-OCTANONE [FHFI]
    • 3-OCTANONE [HSDB]
    • Ethyl amyl ketone [UN2271] [Flammable liquid]
    • WLN: 5V2
    • 3-Octanone, analytical standard
    • 3-Octanone, >=98%, FG
    • CHEMBL2269087
    • FEMA 2803
    • NSC60161
    • Tox21_301208
    • BBL011431
    • LMFA12000055
    • STL146538
    • AKOS005720776
    • NCGC00248338-01
    • NCGC00255105-01
    • CAS-106-68-3
    • VS-02948
    • 3-Octanone, natural (US), >=97%, FG
    • NS00011968
    • O0122
    • C17145
    • EN300-396111
    • A801482
    • Ethyl amyl ketone [UN2271] [Flammable liquid]
    • Q18349104
    • 106-68-3(3-octanone); 541-85-5(5-methyl-3-heptanone)
    • 203-423-0

  • Applications

    3-Octanone (CAS 106-68-3) is a straight-chain ketone with a distinctive mushroom-like odor, widely employed in the flavor industry to impart mushroom, creamy or fruity notes to foods, beverages, candies and dairy products; in perfumery and cosmetics to add a soft earthy nuance that rounds out floral accords; in e-cigarette formulations for authentic natural flavor profiles; as a solvent or flavoring component in printing inks, cleansers and coatings; and as a versatile intermediate for synthesizing agrochemicals, pharmaceuticals and higher ketone derivatives thanks to its chemical stability and good miscibility with many organic solvents.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 10180.78
    methanol 9853.8
    isopropanol 8844.56
    water 1.77
    ethyl acetate 5070.66
    n-propanol 7606.43
    acetone 7647.94
    n-butanol 6968.98
    acetonitrile 6546.51
    DMF 4012.57
    toluene 1944.73
    isobutanol 5347.49
    1,4-dioxane 6468.55
    methyl acetate 3594.64
    THF 7330.58
    2-butanone 4813.97
    n-pentanol 4429.11
    sec-butanol 6404.66
    n-hexane 2772.35
    ethylene glycol 758.38
    NMP 3027.89
    cyclohexane 2692.87
    DMSO 3823.44
    n-butyl acetate 6091.23
    n-octanol 2167.63
    chloroform 12597.97
    n-propyl acetate 3302.24
    acetic acid 5258.4
    dichloromethane 9656.56
    cyclohexanone 6944.71
    propylene glycol 1372.27
    isopropyl acetate 3017.79
    DMAc 2277.65
    2-ethoxyethanol 3072.71
    isopentanol 5471.13
    n-heptane 1496.64
    ethyl formate 3153.53
    1,2-dichloroethane 4876.91
    n-hexanol 5666.19
    2-methoxyethanol 4930.17
    isobutyl acetate 1765.99
    tetrachloromethane 2594.59
    n-pentyl acetate 2929.85
    transcutol 8291.19
    n-heptanol 2047.9
    ethylbenzene 1244.19
    MIBK 2187.58
    2-propoxyethanol 4598.65
    tert-butanol 8000.33
    MTBE 5645.83
    2-butoxyethanol 2539.3
    propionic acid 3945.75
    o-xylene 1016.72
    formic acid 1006.29
    diethyl ether 6523.4
    m-xylene 1041.17
    p-xylene 1665.0
    chlorobenzene 3037.68
    dimethyl carbonate 530.03
    n-octane 451.55
    formamide 1237.57
    cyclopentanone 5303.77
    2-pentanone 4168.93
    anisole 1854.77
    cyclopentyl methyl ether 3816.64
    gamma-butyrolactone 4788.6
    1-methoxy-2-propanol 3585.85
    pyridine 6665.28
    3-pentanone 2325.16
    furfural 3869.47
    n-dodecane 225.78
    diethylene glycol 2140.77
    diisopropyl ether 1587.38
    tert-amyl alcohol 5358.48
    acetylacetone 2932.27
    n-hexadecane 257.69
    acetophenone 1533.52
    methyl propionate 2228.1
    isopentyl acetate 4349.04
    trichloroethylene 8920.26
    n-nonanol 1691.48
    cyclohexanol 5399.1
    benzyl alcohol 1684.07
    2-ethylhexanol 3399.08
    isooctanol 1557.08
    dipropyl ether 3835.3
    1,2-dichlorobenzene 2118.81
    ethyl lactate 852.2
    propylene carbonate 2853.34
    n-methylformamide 2594.35
    2-pentanol 4568.52
    n-pentane 1845.67
    1-propoxy-2-propanol 3888.71
    1-methoxy-2-propyl acetate 2398.58
    2-(2-methoxypropoxy) propanol 1491.09
    mesitylene 660.47
    ε-caprolactone 5372.63
    p-cymene 878.0
    epichlorohydrin 5072.34
    1,1,1-trichloroethane 5991.41
    2-aminoethanol 2206.09
    morpholine-4-carbaldehyde 3551.12
    sulfolane 3732.98
    2,2,4-trimethylpentane 482.12
    2-methyltetrahydrofuran 7166.87
    n-hexyl acetate 3444.77
    isooctane 415.39
    2-(2-butoxyethoxy)ethanol 2402.38
    sec-butyl acetate 2038.77
    tert-butyl acetate 2505.64
    decalin 677.8
    glycerin 1311.18
    diglyme 4122.5
    acrylic acid 2540.93
    isopropyl myristate 967.6
    n-butyric acid 7175.91
    acetyl acetate 2035.18
    di(2-ethylhexyl) phthalate 743.08
    ethyl propionate 2133.14
    nitromethane 5355.97
    1,2-diethoxyethane 4245.78
    benzonitrile 3546.04
    trioctyl phosphate 586.24
    1-bromopropane 5143.48
    gamma-valerolactone 5850.72
    n-decanol 1067.91
    triethyl phosphate 742.82
    4-methyl-2-pentanol 1985.59
    propionitrile 5211.7
    vinylene carbonate 2497.78
    1,1,2-trichlorotrifluoroethane 3204.9
    DMS 1202.28
    cumene 782.16
    2-octanol 1576.83
    2-hexanone 3577.88
    octyl acetate 1190.82
    limonene 1651.55
    1,2-dimethoxyethane 5951.86
    ethyl orthosilicate 825.08
    tributyl phosphate 805.96
    diacetone alcohol 2060.76
    N,N-dimethylaniline 1102.63
    acrylonitrile 4831.43
    aniline 2693.83
    1,3-propanediol 3297.63
    bromobenzene 3157.5
    dibromomethane 7420.88
    1,1,2,2-tetrachloroethane 6901.48
    2-methyl-cyclohexyl acetate 1612.33
    tetrabutyl urea 926.23
    diisobutyl methanol 1445.29
    2-phenylethanol 2012.23
    styrene 1765.32
    dioctyl adipate 1197.54
    dimethyl sulfate 678.8
    ethyl butyrate 3147.03
    methyl lactate 851.36
    butyl lactate 1601.77
    diethyl carbonate 1503.78
    propanediol butyl ether 2015.57
    triethyl orthoformate 1743.65
    p-tert-butyltoluene 816.14
    methyl 4-tert-butylbenzoate 1121.32
    morpholine 8646.97
    tert-butylamine 6199.68
    n-dodecanol 753.78
    dimethoxymethane 2130.66
    ethylene carbonate 2477.84
    cyrene 892.15
    2-ethoxyethyl acetate 2505.68
    2-ethylhexyl acetate 3184.14
    1,2,4-trichlorobenzene 2247.94
    4-methylpyridine 6098.98
    dibutyl ether 3341.35
    2,6-dimethyl-4-heptanol 1445.29
    DEF 3877.43
    dimethyl isosorbide 1872.47
    tetrachloroethylene 5182.03
    eugenol 1203.37
    triacetin 1650.74
    span 80 1742.75
    1,4-butanediol 1240.43
    1,1-dichloroethane 7366.08
    2-methyl-1-pentanol 3276.23
    methyl formate 1582.21
    2-methyl-1-butanol 4569.11
    n-decane 481.78
    butyronitrile 6797.4
    3,7-dimethyl-1-octanol 1918.83
    1-chlorooctane 1498.01
    1-chlorotetradecane 447.13
    n-nonane 564.2
    undecane 311.51
    tert-butylcyclohexane 639.07
    cyclooctane 593.78
    cyclopentanol 4780.22
    tetrahydropyran 9387.62
    tert-amyl methyl ether 3076.76
    2,5,8-trioxanonane 2163.8
    1-hexene 5993.42
    2-isopropoxyethanol 2269.09
    2,2,2-trifluoroethanol 914.71
    methyl butyrate 3735.14

    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

Botanical

Name CAS Botanical Proportion
Lemon balm (Spain) 8014-71-9 Melissa officinalis L., fam. Lamiaceae (Labiatae) 0.05%
Lavender (Spain) (var. pyrenaica) Lavandula angustifolia Mill. ssp. pyrenaica, fam. Lamiaceae (Labiatae) 0.5%
Lavandula lanata (Spain) 1 Lavandula lanata Boiss., fam. Lamiaceae (Labiatae) 0.4%
Lavandula stoechas (ssp. sampaioana A) Lavandula stoechas L. (ssp. sampaioana, Chemotype A), fam. Lamiaceae 0.3%
Lavandula stoechas (ssp. pedunculata A) Lavandula stoechas L. (ssp. pedunculata, Chemotype A), fam. Lamiaceae 0.6%
Lavandula stoechas (ssp. pedunculata B) Lavandula stoechas L. (ssp. pedunculata, Chemotype B), fam. Lamiaceae 0.5%
Lavandula stoechas (ssp. sampaioana B) Lavandula stoechas L. (ssp. sampaioana, Chemotype B), fam. Lamiaceae 0.5%
Lavandula stoechas (ssp. stoechas) Lavandula stoechas L. (ssp. stoechas), fam. Lamiaceae (Labiatae) 0.2%
Lavender (France) 3 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix), fam. Lamiaceae 1.51%
Spike lavender (Spain) 2 8016-78-2 Lavandula latifolia Medikus (L. spica D.C.), fam. Lamiaceae (Labiatae) 0.2%
Vitex trifolia var. bicolor (Fiji) Vitex trifolia L. var. bicolor Moldenke (Willd.), fam. Verbenaceae 0.2%
Lavandin (France) (Abrialis) 1 8022-15-9 Lavandula x hybrida Rev. (L. x intermedia Emeric ex Loiseleur), Lamiaceae 0.47%
Lavandin (France) (Super) 8022-15-9 Lavandula x hybrida Rev. (L. x intermedia Emeric ex Loiseleur), Lamiaceae 0.43%
Lavandin (France) (Grosso) 1 8022-15-9 Lavandula x hybrida Rev. (L. x intermedia Emeric ex Loiseleur), Lamiaceae 0.1%
Lavandin (USA) 1e (Provence) 8022-15-9 Lavandula x hybrida Rev. (L. x intermedia) (Provence cultivar), Lamiaceae 0.36%
Lavandin (USA) 1f (Seal) 8022-15-9 Lavandula x hybrida Rev. (L. x intermedia) (Seal cultivar), fam. Lamiaceae 0.65%
Lavender (USA) (var. Nana Alba) 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix) (Nana Alba cultivar) 0.8%
Lavender (USA) (var. Loddon pink) 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix) (Loddon pink cultivar) 1.27%
Lavender (USA) (var. Jean Davis) 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix) (Jean Davis cultivar) 1.38%
Lavender (USA) (var. Rosea) 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix) (Rosea cultivar) 1.66%
Lavender (USA) (var. Munstead) 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix) (Munstead cultivar) 2.27%
Lavender (USA) (var. Twickel Purple) 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix) (Twickel Purple cult.) 0.45%
Lepechinia urbanii Lepechinia urbanii (Briq.) Epling, fam. Lamiaceae (Labiatae) 0.24%
Vitex trifolia var. bicolor (Thailand) Vitex trifolia L. var. bicolor Moldenke (Willd.), fam. Verbenaceae 0.2%
Thyme 5 8007-46-3 Thymus vulgaris L., fam. Lamiaceae (Labiatae) 0.1%
Lavender (France) 6 8000-28-0 Lavandula angustifolia Mill., fam. Lamiaceae (Labiatae) 1.39%
Lavender 1c flower spike 8000-28-0 Lavandula angustifolia Mill., fam. Lamiaceae (Labiatae) 0.8%
Lavender 1b corolla 8000-28-0 Lavandula angustifolia Mill., fam. Lamiaceae (Labiatae) 0.14%
Lavender 1a calyx 8000-28-0 Lavandula angustifolia Mill., fam. Lamiaceae (Labiatae) 0.7%
Agastache foeniculum (giant hyssop) Agastache foeniculum (Pursh.) Kuntze, fam. Lamiaceae (Labiatae) 0.02%
Calamintha arkansana Calamintha arkansana (Nutt.) Shinners, fam. Lamiaceae (Labiatae) 0.07%
Cornmint (Mentha arvensis) (India) 3 Shivalik 68917-18-0 Mentha arvensis (L.) var. piperascens Malinv., fam. Lamiaceae (Labiatae) 0.09%
Hyacinth, picked flower headspace 1b Hyacinthus orientalis L., fam. Liliaceae 0.02%
Blumea brevipes Blumea brevipes (Oliv. & Hiern) Willd., fam. Asteraceae (Compositae) 0.05%
Spearmint, scotch (USA) 3 Mentha gracilis Sole, fam. Lamiaceae (Labiatae) 0.04%
Spearmint, scotch (USA) 2 Mentha gracilis Sole, fam. Lamiaceae (Labiatae) 0.01%
Nepeta cataria 3 (China) 84929-35-1 Nepeta cataria L., fam. Lamiaceae (Labiatae) 0.1%
Lavandin (France) (Grosso) 2 8022-15-9 Lavandula x hybrida Rev. (L. x intermedia Emeric ex Loiesleur), Lamiaceae 0.04%
Lavandin (France) (Abrialis) 2 8022-15-9 Lavandula x hybrida Rev. (L. x intermedia Emeric ex Loiseleur), Lamiaceae 0.14%
Spike lavender 8016-78-2 Lavandula latifolia Medikus (L. spica D.C.), fam. Lamiaceae (Labiatae) 0.05%
Genet absolute 2 8023-80-1 Spartium junceum L., fam. Leguminosae (Papilionaceae) 0.01%
Rosemary (Spain) 7 8000-25-7 Rosmarinus officinalis L., fam. Lamiaceae (Labiatae) 6.15%
Agastache rugosa leaf (Vietnam) Agastache rugosa (Fisch. et Mey) O. Kuntze, fam. Lamiaceae (Labiatae) 0.05%
Agastache rugosa flower (Vietnam) Agastache rugosa (Fisch. et Mey) O. Kuntze, fam. Lamiaceae (Labiatae) 0.1%
Bay, West Indian 3 8015-73-4 Pimenta racemosa var. racemosa (P. Miller) J.W. Moore, fam. Myrtaceae 0.55%
Elsholtzia ciliata (Vietnam) Elsholtzia ciliata (Thunb.) Hyland., fam. Lamiaceae (Labiatae) 2.4%
Bay, West Indian (Guadeloupe) 1a 8015-73-4 Pimenta racemosa var. racemosa (P. Miller) J.W. Moore, fam. Myrtaceae 1.0%
Cornmint (Mentha arvensis) Mongolia 68917-18-0 Mentha arvensis (L.) var. piperascens Malinv., fam. Lamiaceae (Labiatae) 6.54%
Mentha asiatica (Mongolia) Mentha asiatica Borriss, fam. Lamiaceae (Labiatae) 0.04%
Ocimum gratissimum (Rwanda) Ocimum gratissimum L., fam. Lamiaceae (Labiatae) 0.1%