1,3-Dioxane, 4-hexyl-

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  • Identifiers

    CAS number
    2244-85-1

    Molecular formula
    C10H20O2

    SMILES
    CCCCCCC1CCOCO1

    Safety labels

  • Odor profile

    Fragrance
    Green 67.28%
    Fatty 59.39%
    Floral 56.73%
    Fresh 52.86%
    Citrus 50.92%
    Fruity 48.36%
    Herbal 41.01%
    Waxy 38.7%
    Sweet 38.17%
    Oily 34.15%

     

    Flavor
    Fatty 53.02%
    Fruity 51.94%
    Sweet 48.92%
    Waxy 45.87%
    Creamy 44.36%
    Peach 42.01%
    Green 41.48%
    Oily 41.06%
    Coconut 40.65%
    Metallic 33.9%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    6.93 (neutral)

    Molecular weight
    172.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    228°C

    Flash point

    • 83.65 ˚C est.

  • Synonyms

    • 4-Hexyl-1,3-dioxane
    • 1,3-Dioxane, 4-hexyl-
    • EINECS 218-830-9
    • DTXSID20883817
    • RefChem:72777
    • DTXCID501023303
    • 218-830-9
    • 2244-85-1
    • DRC3VD7W82
    • SCHEMBL11600351
    • MNIXGQSLDFHHHN-UHFFFAOYSA-N
    • NS00049253
    • 2244-85-1

  • Applications

    1,3-Dioxane, 4-hexyl- (CAS 2244-85-1) is used as a fragrance ingredient and fixative in perfumery and cosmetics, and can also function as a solvent or co-solvent in personal care and household formulations. In industrial contexts, it serves as a specialty solvent and as a synthetic intermediate for fragrance compounds; it is also employed as an intermediate in the synthesis of polymers and coatings-related materials. Additionally, it can act as a solvent for coating/ink systems and as a component in cleaning products to impart or stabilize aroma. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 7622.41
    methanol 5892.99
    isopropanol 6558.0
    water 0.17
    ethyl acetate 8084.69
    n-propanol 6343.66
    acetone 9563.63
    n-butanol 5980.82
    acetonitrile 6325.42
    DMF 2907.71
    toluene 2198.35
    isobutanol 4036.77
    1,4-dioxane 7905.55
    methyl acetate 4378.99
    THF 9047.6
    2-butanone 5934.12
    n-pentanol 3383.96
    sec-butanol 4612.05
    n-hexane 1079.05
    ethylene glycol 566.3
    NMP 1664.04
    cyclohexane 1948.9
    DMSO 7470.43
    n-butyl acetate 5091.83
    n-octanol 871.54
    chloroform 11274.99
    n-propyl acetate 4020.57
    acetic acid 4000.53
    dichloromethane 11076.77
    cyclohexanone 6569.45
    propylene glycol 990.3
    isopropyl acetate 4168.18
    DMAc 1621.83
    2-ethoxyethanol 3414.06
    isopentanol 4610.17
    n-heptane 541.64
    ethyl formate 2994.44
    1,2-dichloroethane 7714.12
    n-hexanol 3298.25
    2-methoxyethanol 5591.38
    isobutyl acetate 1854.25
    tetrachloromethane 1964.92
    n-pentyl acetate 2090.75
    transcutol 10029.34
    n-heptanol 903.92
    ethylbenzene 814.18
    MIBK 2625.56
    2-propoxyethanol 4018.02
    tert-butanol 6452.78
    MTBE 5929.96
    2-butoxyethanol 1742.37
    propionic acid 3155.33
    o-xylene 922.94
    formic acid 643.83
    diethyl ether 9699.88
    m-xylene 1165.14
    p-xylene 942.82
    chlorobenzene 2646.66
    dimethyl carbonate 719.84
    n-octane 152.11
    formamide 1039.95
    cyclopentanone 5103.2
    2-pentanone 5913.7
    anisole 1570.0
    cyclopentyl methyl ether 4917.12
    gamma-butyrolactone 4811.39
    1-methoxy-2-propanol 4236.3
    pyridine 6043.16
    3-pentanone 3248.39
    furfural 3408.48
    n-dodecane 92.44
    diethylene glycol 2029.23
    diisopropyl ether 1930.19
    tert-amyl alcohol 3826.51
    acetylacetone 4089.26
    n-hexadecane 110.78
    acetophenone 1203.92
    methyl propionate 3530.78
    isopentyl acetate 3236.67
    trichloroethylene 10200.08
    n-nonanol 706.15
    cyclohexanol 4367.94
    benzyl alcohol 1323.72
    2-ethylhexanol 1746.75
    isooctanol 742.2
    dipropyl ether 3478.33
    1,2-dichlorobenzene 1920.34
    ethyl lactate 854.68
    propylene carbonate 2642.65
    n-methylformamide 2053.33
    2-pentanol 4087.74
    n-pentane 1036.51
    1-propoxy-2-propanol 3362.85
    1-methoxy-2-propyl acetate 2786.78
    2-(2-methoxypropoxy) propanol 1105.72
    mesitylene 688.45
    ε-caprolactone 5134.13
    p-cymene 535.31
    epichlorohydrin 6569.69
    1,1,1-trichloroethane 6709.3
    2-aminoethanol 1630.29
    morpholine-4-carbaldehyde 2848.48
    sulfolane 4037.98
    2,2,4-trimethylpentane 281.22
    2-methyltetrahydrofuran 7767.33
    n-hexyl acetate 2215.71
    isooctane 255.44
    2-(2-butoxyethoxy)ethanol 1872.57
    sec-butyl acetate 2262.63
    tert-butyl acetate 3349.36
    decalin 404.99
    glycerin 982.79
    diglyme 4029.06
    acrylic acid 1831.32
    isopropyl myristate 667.08
    n-butyric acid 6447.04
    acetyl acetate 3038.82
    di(2-ethylhexyl) phthalate 454.47
    ethyl propionate 2864.26
    nitromethane 5604.12
    1,2-diethoxyethane 5406.43
    benzonitrile 2179.11
    trioctyl phosphate 363.43
    1-bromopropane 6339.41
    gamma-valerolactone 5484.67
    n-decanol 486.82
    triethyl phosphate 663.01
    4-methyl-2-pentanol 1581.82
    propionitrile 5048.61
    vinylene carbonate 2162.55
    1,1,2-trichlorotrifluoroethane 3681.51
    DMS 1160.82
    cumene 466.07
    2-octanol 619.93
    2-hexanone 3355.7
    octyl acetate 757.37
    limonene 1062.22
    1,2-dimethoxyethane 5414.53
    ethyl orthosilicate 725.04
    tributyl phosphate 560.35
    diacetone alcohol 2511.46
    N,N-dimethylaniline 735.66
    acrylonitrile 4404.35
    aniline 2598.21
    1,3-propanediol 2896.31
    bromobenzene 3067.48
    dibromomethane 8806.42
    1,1,2,2-tetrachloroethane 7839.45
    2-methyl-cyclohexyl acetate 1185.35
    tetrabutyl urea 611.43
    diisobutyl methanol 909.81
    2-phenylethanol 1347.43
    styrene 1264.76
    dioctyl adipate 864.72
    dimethyl sulfate 898.13
    ethyl butyrate 2771.41
    methyl lactate 939.22
    butyl lactate 1132.79
    diethyl carbonate 1360.52
    propanediol butyl ether 1235.02
    triethyl orthoformate 1539.5
    p-tert-butyltoluene 526.19
    methyl 4-tert-butylbenzoate 825.23
    morpholine 9827.64
    tert-butylamine 4389.63
    n-dodecanol 360.93
    dimethoxymethane 3453.22
    ethylene carbonate 2327.77
    cyrene 683.2
    2-ethoxyethyl acetate 2407.65
    2-ethylhexyl acetate 2249.62
    1,2,4-trichlorobenzene 2028.64
    4-methylpyridine 4873.43
    dibutyl ether 2477.77
    2,6-dimethyl-4-heptanol 909.81
    DEF 4013.31
    dimethyl isosorbide 1581.72
    tetrachloroethylene 5178.78
    eugenol 731.96
    triacetin 1441.47
    span 80 1145.23
    1,4-butanediol 944.52
    1,1-dichloroethane 8550.6
    2-methyl-1-pentanol 2355.62
    methyl formate 1422.5
    2-methyl-1-butanol 3644.55
    n-decane 190.93
    butyronitrile 6323.35
    3,7-dimethyl-1-octanol 1031.2
    1-chlorooctane 779.32
    1-chlorotetradecane 248.56
    n-nonane 211.88
    undecane 124.57
    tert-butylcyclohexane 343.3
    cyclooctane 485.28
    cyclopentanol 3612.33
    tetrahydropyran 11417.7
    tert-amyl methyl ether 3003.33
    2,5,8-trioxanonane 1958.16
    1-hexene 3473.86
    2-isopropoxyethanol 2268.6
    2,2,2-trifluoroethanol 765.09
    methyl butyrate 3947.32

    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