2-Hexyl-5 or 6-keto-1,4-dioxane

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  • Identifiers

    CAS number
    65504-97-4

    Molecular formula
    C10H18O3

    SMILES
    CCCCCCC1COC(=O)CO1

  • Odor profile

    Fragrance
    Sweet 73.24%
    Fatty 72.42%
    Creamy 61.21%
    Buttery 60.98%
    Fruity 59.11%
    Peach 57.66%
    Lactonic 53.47%
    Coconut 52.88%
    Milky 49.46%
    Waxy 48.58%

     

    Flavor
    Coconut 74.56%
    Creamy 73.9%
    Sweet 73.23%
    Fatty 69.41%
    Peach 67.83%
    Waxy 65.73%
    Fruity 60.61%
    Oily 58.24%
    Dairy 48.7%
    Buttery 48.2%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    6.56 (neutral)

    Molecular weight
    186.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    314°C

    Flash point

    • 110.81 ˚C est.

    Solubility expt.

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

  • Synonyms

    • 5-hexyl-1,4-dioxan-2-one
    • 2-Hexyl-5-keto-1,4-dioxane
    • FEMA No. 2574
    • 65504-97-4
    • 1,4-Dioxan-2-one, 5-hexyl-
    • FEMA no. 2574, 5-keto-
    • UNII-P9EC4HV8X9
    • P9EC4HV8X9
    • 2-hexyl-5 or 6-keto-1,4-dioxane
    • 2-Hexyl-5(or 6)-keto-1,4-dioxane
    • (+/-)-2-Hexyl-5-keto-1,4-dioxane
    • 2-Hexyl-5-keto-1,4-dioxane, (+/-)-
    • JIF6FD0DPG
    • 1,4-Dioxan-2-one, 5(or 6)-hexyl-
    • 5(or 6)-Hexyl-1,4-dioxan-2-one
    • 93691-78-2
    • Acetic acid, ((1-(hydroxymethyl)heptyl)oxy)-, delta-lactone
    • UNII-JIF6FD0DPG
    • SCHEMBL3505952
    • FEMA 2574
    • 5-HEXYL-P-DIOXAN-2-ONE
    • DTXSID20867157
    • 5(or 6)-Hexyl-p-dioxan-2-one
    • CHEBI:171971
    • KBOAQIXMCPQXIP-UHFFFAOYSA-N
    • 2-HEXYL-5 OR 6-KETO-1,4-DIOXANE [FHFI]
    • Q27286414
    • (1(or 2)-Hexyl-2-hydroxyethoxy)acetic acid gamma-lactone
    • (1 OR 2-HEXYL-2-HYDROXYETHOXY)ACETIC ACID, D-LACTONE
    • ACETIC ACID, ((1-(HYDROXYMETHYL)HEPTYL)OXY)-, .DELTA.-LACTONE

  • Applications

    2-Hexyl-5 or 6-keto-1,4-dioxane (CAS 65504-97-4) is primarily considered a synthetic intermediate in fragrance chemistry and may be used as a fragrance component or precursor for aroma compounds; in cosmetics and personal care, it can serve as a fragrance intermediate or odor modifier; in household products, it is used as a fragrance ingredient in air fresheners and cleaners; in industrial manufacturing, it functions as an intermediate for the synthesis of other chemicals; in coatings and inks, it can be used as a precursor for related resins or additives.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1794.96
    methanol 2699.22
    isopropanol 1099.37
    water 0.24
    ethyl acetate 2199.14
    n-propanol 1035.51
    acetone 3267.32
    n-butanol 898.54
    acetonitrile 1959.46
    DMF 1770.18
    toluene 426.43
    isobutanol 678.06
    1,4-dioxane 1504.58
    methyl acetate 1254.33
    THF 1864.28
    2-butanone 1535.91
    n-pentanol 554.26
    sec-butanol 689.09
    n-hexane 33.15
    ethylene glycol 250.17
    NMP 1054.22
    cyclohexane 81.32
    DMSO 4983.98
    n-butyl acetate 980.71
    n-octanol 139.29
    chloroform 2755.06
    n-propyl acetate 899.82
    acetic acid 1874.17
    dichloromethane 3133.89
    cyclohexanone 1908.15
    propylene glycol 352.97
    isopropyl acetate 1013.97
    DMAc 988.51
    2-ethoxyethanol 989.18
    isopentanol 761.64
    n-heptane 16.47
    ethyl formate 955.16
    1,2-dichloroethane 2410.29
    n-hexanol 454.62
    2-methoxyethanol 1945.7
    isobutyl acetate 436.37
    tetrachloromethane 280.33
    n-pentyl acetate 388.82
    transcutol 4346.26
    n-heptanol 132.52
    ethylbenzene 173.22
    MIBK 670.7
    2-propoxyethanol 885.8
    tert-butanol 1254.86
    MTBE 882.99
    2-butoxyethanol 383.77
    propionic acid 991.68
    o-xylene 246.97
    formic acid 557.99
    diethyl ether 1122.58
    m-xylene 298.2
    p-xylene 234.79
    chlorobenzene 771.29
    dimethyl carbonate 327.34
    n-octane 7.38
    formamide 1011.41
    cyclopentanone 1876.67
    2-pentanone 1414.8
    anisole 463.07
    cyclopentyl methyl ether 908.78
    gamma-butyrolactone 2123.31
    1-methoxy-2-propanol 1315.25
    pyridine 1556.53
    3-pentanone 757.85
    furfural 1676.47
    n-dodecane 7.33
    diethylene glycol 784.8
    diisopropyl ether 231.92
    tert-amyl alcohol 746.65
    acetylacetone 1663.96
    n-hexadecane 9.04
    acetophenone 483.83
    methyl propionate 1082.91
    isopentyl acetate 730.26
    trichloroethylene 3920.47
    n-nonanol 122.49
    cyclohexanol 710.24
    benzyl alcohol 479.9
    2-ethylhexanol 236.31
    isooctanol 118.24
    dipropyl ether 280.55
    1,2-dichlorobenzene 646.94
    ethyl lactate 283.25
    propylene carbonate 939.26
    n-methylformamide 1156.83
    2-pentanol 538.8
    n-pentane 32.34
    1-propoxy-2-propanol 656.33
    1-methoxy-2-propyl acetate 837.8
    2-(2-methoxypropoxy) propanol 506.59
    mesitylene 179.92
    ε-caprolactone 1454.82
    p-cymene 115.3
    epichlorohydrin 2501.02
    1,1,1-trichloroethane 1609.48
    2-aminoethanol 576.81
    morpholine-4-carbaldehyde 1218.86
    sulfolane 2360.14
    2,2,4-trimethylpentane 23.85
    2-methyltetrahydrofuran 1401.14
    n-hexyl acetate 502.79
    isooctane 22.36
    2-(2-butoxyethoxy)ethanol 744.37
    sec-butyl acetate 537.43
    tert-butyl acetate 882.88
    decalin 39.61
    glycerin 451.43
    diglyme 1448.6
    acrylic acid 779.56
    isopropyl myristate 157.8
    n-butyric acid 1631.66
    acetyl acetate 1072.36
    di(2-ethylhexyl) phthalate 169.7
    ethyl propionate 693.57
    nitromethane 3273.33
    1,2-diethoxyethane 1063.76
    benzonitrile 733.99
    trioctyl phosphate 109.36
    1-bromopropane 932.06
    gamma-valerolactone 2173.85
    n-decanol 85.51
    triethyl phosphate 189.02
    4-methyl-2-pentanol 266.71
    propionitrile 988.12
    vinylene carbonate 880.24
    1,1,2-trichlorotrifluoroethane 1664.55
    DMS 487.0
    cumene 114.05
    2-octanol 94.18
    2-hexanone 715.24
    octyl acetate 191.48
    limonene 182.12
    1,2-dimethoxyethane 1408.47
    ethyl orthosilicate 180.03
    tributyl phosphate 179.25
    diacetone alcohol 874.62
    N,N-dimethylaniline 239.48
    acrylonitrile 1321.52
    aniline 679.65
    1,3-propanediol 912.7
    bromobenzene 822.22
    dibromomethane 1951.96
    1,1,2,2-tetrachloroethane 2753.84
    2-methyl-cyclohexyl acetate 320.03
    tetrabutyl urea 207.95
    diisobutyl methanol 143.26
    2-phenylethanol 409.47
    styrene 269.69
    dioctyl adipate 282.03
    dimethyl sulfate 541.46
    ethyl butyrate 529.02
    methyl lactate 432.03
    butyl lactate 339.45
    diethyl carbonate 341.66
    propanediol butyl ether 470.38
    triethyl orthoformate 302.25
    p-tert-butyltoluene 111.5
    methyl 4-tert-butylbenzoate 332.74
    morpholine 1974.81
    tert-butylamine 612.81
    n-dodecanol 63.17
    dimethoxymethane 1020.48
    ethylene carbonate 740.21
    cyrene 360.71
    2-ethoxyethyl acetate 711.46
    2-ethylhexyl acetate 494.7
    1,2,4-trichlorobenzene 775.41
    4-methylpyridine 1324.23
    dibutyl ether 280.58
    2,6-dimethyl-4-heptanol 143.26
    DEF 1220.06
    dimethyl isosorbide 726.14
    tetrachloroethylene 1577.8
    eugenol 333.23
    triacetin 549.56
    span 80 378.08
    1,4-butanediol 310.27
    1,1-dichloroethane 1959.37
    2-methyl-1-pentanol 470.06
    methyl formate 817.57
    2-methyl-1-butanol 595.48
    n-decane 13.1
    butyronitrile 1094.38
    3,7-dimethyl-1-octanol 201.28
    1-chlorooctane 104.8
    1-chlorotetradecane 36.76
    n-nonane 12.15
    undecane 9.24
    tert-butylcyclohexane 33.7
    cyclooctane 22.71
    cyclopentanol 697.28
    tetrahydropyran 1493.32
    tert-amyl methyl ether 498.1
    2,5,8-trioxanonane 906.12
    1-hexene 214.29
    2-isopropoxyethanol 617.06
    2,2,2-trifluoroethanol 421.68
    methyl butyrate 981.0

    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