3-Hexanone

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  • Identifiers

    CAS number
    589-38-8

    Molecular formula
    C6H12O

    SMILES
    CCCC(=O)CC

    Safety labels

    Flammable
    Flammable

    Retention indicies (RI)

    • DB5: 788.0
    • Carbowax: 1055.0

  • Odor profile

    Fruity 95.5%
    Sweet 75.35%
    Ethereal 69.72%
    Ketonic 58.54%
    Cheesy 55.65%
    Banana 54.96%
    Green 48.83%
    Fermented 47.96%
    Pineapple 45.75%
    Pungent 43.07%

    Scent© AI

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    8.99 (weak base)

    Molecular weight
    100.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -55.5 °C

    Boiling point

    • 123.00 to 124.00 °C. @ 760.00 mm Hg

    Flash point est.
    18.63 ˚C

    Solubility expt.

    • 14.7 mg/mL
    • slightly soluble in water; soluble in acetone; soluble in alcohol and ether in all proportions

  • Synonyms

    • 3-HEXANONE
    • Hexan-3-one
    • 589-38-8
    • Ethyl propyl ketone
    • 3-Oxohexane
    • Aethylpropylketon
    • Ethyl n-propyl ketone
    • 3-Hexanone (natural)
    • FEMA No. 3290
    • Aethylpropylketon [German]
    • BRN 1738025
    • EINECS 209-645-4
    • DTXSID2021608
    • CHEBI:89891
    • P601A79G79
    • 3-HEXANONE [FHFI]
    • DTXCID501608
    • 4-01-00-03301 (Beilstein Handbook Reference)
    • 63072-44-6
    • 3-Hexanone, analytical standard
    • PENTANONE, METHYL-
    • 3Oxohexane
    • UNII-P601A79G79
    • Hexanone-(3)
    • MFCD00009402
    • 3Hexanone (natural)
    • 3-Hexanone, 98%
    • 3-Hexanone, >=97%
    • n-C3H7COC2H5
    • SCHEMBL107318
    • CHEMBL3184187
    • Tox21_201119
    • LMFA12000049
    • AKOS009158136
    • NCGC00248927-01
    • NCGC00258671-01
    • CAS-589-38-8
    • LS-13175
    • DB-053289
    • H0115
    • NS00012458
    • D90801
    • EN300-107420
    • Q223076
    • 209-645-4

  • Applications

    3-Hexanone (CAS 589-38-8) is a straight-chain ketone with a mild fruity odor, and this property makes it valuable as a flavouring and fragrance ingredient in foods, beverages, tobacco, cosmetics and scented candles; thanks to its moderate volatility and good miscibility with most organic solvents it is also employed as a specialty solvent in extraction processes, coatings, printing inks, industrial cleaners and as a diluent for resins and polymers; in organic synthesis 3-Hexanone serves as an intermediate for preparing higher ketones, carboxylic acids, secondary alcohols, hydrazones, oximes and novel sapid molecules, paving the way for the manufacture of pharmaceuticals, agrochemicals and functional materials; in analytical laboratories the compound is used as a reference standard for characterising carbonyl compounds by GC-MS or HPLC and as an internal standard for vapor pressure measurements; moreover, it is being studied as an electron acceptor in organic batteries, a microbial growth promoter and a pheromone precursor for insect control, highlighting its broad potential in energy, agriculture and environmental conservation.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3501.56
    methanol 4620.39
    isopropanol 2981.05
    water 12.19
    ethyl acetate 1697.85
    n-propanol 2758.68
    acetone 2838.58
    n-butanol 2663.75
    acetonitrile 3419.41
    DMF 2476.07
    toluene 852.78
    isobutanol 2212.24
    1,4-dioxane 2755.83
    methyl acetate 1714.39
    THF 3373.72
    2-butanone 2182.2
    n-pentanol 1899.49
    sec-butanol 2737.78
    n-hexane 1185.83
    ethylene glycol 641.11
    NMP 2804.14
    cyclohexane 813.48
    DMSO 2423.21
    n-butyl acetate 1994.87
    n-octanol 1529.74
    chloroform 6320.68
    n-propyl acetate 1422.69
    acetic acid 3245.82
    dichloromethane 4975.46
    cyclohexanone 3167.58
    propylene glycol 930.63
    isopropyl acetate 1112.09
    DMAc 1717.01
    2-ethoxyethanol 1580.39
    isopentanol 2099.52
    n-heptane 566.25
    ethyl formate 1337.24
    1,2-dichloroethane 2469.9
    n-hexanol 2179.5
    2-methoxyethanol 2411.61
    isobutyl acetate 919.78
    tetrachloromethane 1442.45
    n-pentyl acetate 1456.78
    transcutol 4525.07
    n-heptanol 1127.76
    ethylbenzene 701.56
    MIBK 1055.88
    2-propoxyethanol 2199.17
    tert-butanol 3001.18
    MTBE 2183.31
    2-butoxyethanol 1439.86
    propionic acid 2477.44
    o-xylene 630.11
    formic acid 878.55
    diethyl ether 1967.79
    m-xylene 624.97
    p-xylene 979.41
    chlorobenzene 1656.04
    dimethyl carbonate 404.08
    n-octane 267.88
    formamide 897.46
    cyclopentanone 3088.43
    2-pentanone 1798.25
    anisole 1107.33
    cyclopentyl methyl ether 1822.72
    gamma-butyrolactone 3173.54
    1-methoxy-2-propanol 1806.14
    pyridine 2509.93
    3-pentanone 1259.89
    furfural 2540.26
    n-dodecane 183.22
    diethylene glycol 1325.3
    diisopropyl ether 696.39
    tert-amyl alcohol 2561.95
    acetylacetone 1477.6
    n-hexadecane 202.18
    acetophenone 1069.87
    methyl propionate 1137.72
    isopentyl acetate 1628.92
    trichloroethylene 4503.92
    n-nonanol 1184.18
    cyclohexanol 2186.11
    benzyl alcohol 1039.38
    2-ethylhexanol 1348.26
    isooctanol 904.22
    dipropyl ether 1318.79
    1,2-dichlorobenzene 1452.0
    ethyl lactate 575.9
    propylene carbonate 1722.4
    n-methylformamide 1582.22
    2-pentanol 1974.36
    n-pentane 721.88
    1-propoxy-2-propanol 1703.83
    1-methoxy-2-propyl acetate 1049.9
    2-(2-methoxypropoxy) propanol 1004.49
    mesitylene 440.92
    ε-caprolactone 2625.57
    p-cymene 524.9
    epichlorohydrin 2732.15
    1,1,1-trichloroethane 2890.45
    2-aminoethanol 1305.47
    morpholine-4-carbaldehyde 2246.76
    sulfolane 3297.1
    2,2,4-trimethylpentane 346.31
    2-methyltetrahydrofuran 3351.2
    n-hexyl acetate 2185.51
    isooctane 252.92
    2-(2-butoxyethoxy)ethanol 1526.86
    sec-butyl acetate 916.88
    tert-butyl acetate 1108.47
    decalin 396.39
    glycerin 1054.1
    diglyme 2405.83
    acrylic acid 2016.37
    isopropyl myristate 671.42
    n-butyric acid 3006.95
    acetyl acetate 950.06
    di(2-ethylhexyl) phthalate 547.95
    ethyl propionate 1061.44
    nitromethane 3260.71
    1,2-diethoxyethane 1738.76
    benzonitrile 1929.49
    trioctyl phosphate 457.93
    1-bromopropane 2231.68
    gamma-valerolactone 3130.88
    n-decanol 791.33
    triethyl phosphate 461.46
    4-methyl-2-pentanol 954.97
    propionitrile 2463.0
    vinylene carbonate 1590.86
    1,1,2-trichlorotrifluoroethane 1923.06
    DMS 884.07
    cumene 552.58
    2-octanol 1012.3
    2-hexanone 1740.1
    octyl acetate 867.01
    limonene 811.13
    1,2-dimethoxyethane 2478.49
    ethyl orthosilicate 465.8
    tributyl phosphate 596.64
    diacetone alcohol 1170.23
    N,N-dimethylaniline 788.05
    acrylonitrile 2684.96
    aniline 1238.7
    1,3-propanediol 1754.91
    bromobenzene 1779.07
    dibromomethane 3809.1
    1,1,2,2-tetrachloroethane 3762.34
    2-methyl-cyclohexyl acetate 899.63
    tetrabutyl urea 717.83
    diisobutyl methanol 698.55
    2-phenylethanol 1070.64
    styrene 917.84
    dioctyl adipate 822.92
    dimethyl sulfate 647.26
    ethyl butyrate 1193.79
    methyl lactate 655.05
    butyl lactate 996.46
    diethyl carbonate 682.96
    propanediol butyl ether 1508.8
    triethyl orthoformate 754.57
    p-tert-butyltoluene 483.62
    methyl 4-tert-butylbenzoate 886.78
    morpholine 3141.13
    tert-butylamine 2303.23
    n-dodecanol 557.73
    dimethoxymethane 1144.32
    ethylene carbonate 1311.96
    cyrene 718.63
    2-ethoxyethyl acetate 1238.18
    2-ethylhexyl acetate 1259.39
    1,2,4-trichlorobenzene 1550.52
    4-methylpyridine 2704.23
    dibutyl ether 1658.36
    2,6-dimethyl-4-heptanol 698.55
    DEF 1874.89
    dimethyl isosorbide 1337.97
    tetrachloroethylene 2690.83
    eugenol 953.13
    triacetin 1182.1
    span 80 1143.04
    1,4-butanediol 832.66
    1,1-dichloroethane 3283.55
    2-methyl-1-pentanol 1560.63
    methyl formate 1114.23
    2-methyl-1-butanol 2083.7
    n-decane 348.09
    butyronitrile 2773.73
    3,7-dimethyl-1-octanol 1248.1
    1-chlorooctane 1058.46
    1-chlorotetradecane 359.44
    n-nonane 394.73
    undecane 239.57
    tert-butylcyclohexane 438.83
    cyclooctane 257.25
    cyclopentanol 2420.11
    tetrahydropyran 3126.86
    tert-amyl methyl ether 1483.03
    2,5,8-trioxanonane 1393.17
    1-hexene 2223.03
    2-isopropoxyethanol 1226.08
    2,2,2-trifluoroethanol 731.17
    methyl butyrate 1649.44

    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 (Finland) 8014-71-9 Melissa officinalis L., fam. Lamiaceae (Labiatae) 0.5%
Lemon balm (Germany) 8014-71-9 Melissa officinalis L., fam. Lamiaceae (Labiatae) 0.05%
Rosa rugosa Rosa rugosa Thunb., var. plena Regel, fam. Rosaceae 0.01%
Apple flower Malus arnoldiana (Rehd) Sarg. var. Redgold, fam. Rosaceae 0.01%
Daphne genkwa Daphne genkwa Sieb. et Zucc., fam. Thymelaeaceae 0.01%
Narcissus poeticus absolute 8023-75-4 Narcissus poeticus L., fam. Amaryllidaceae 0.1%
Genet absolute 2 8023-80-1 Spartium junceum L., fam. Leguminosae (Papilionaceae) 0.01%
Colocasia esculenta (Taro) Colocasia esculenta (L.) Schott, fam. Araceae 0.1%