1,3-Dioxane, 2-hexyl-4-methyl-

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  • Identifiers

    CAS number
    3080-69-1

    Molecular formula
    C11H22O2

    SMILES
    CCCCCCC1OCCC(O1)C

  • Odor profile

    Fragrance
    Green 76.27%
    Floral 58.74%
    Fatty 51.44%
    Fresh 47.36%
    Herbal 46.44%
    Fruity 43.24%
    Citrus 42.72%
    Rose 35.01%
    Sweet 34.9%
    Waxy 32.8%

     

    Flavor
    Green 64.08%
    Sweet 45.42%
    Fruity 44.81%
    Fatty 40.37%
    Tropical 37.99%
    Vegetable 34.2%
    Herbal 33.65%
    Metallic 33.46%
    Earthy 33.39%
    Oily 33.13%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    7.73 (neutral)

    Molecular weight
    186.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    230°C

    Flash point

    • 82.59 ˚C est.

  • Synonyms

    • 2-Hexyl-4-methyl-1,3-dioxane
    • 3080-69-1
    • 1,3-Dioxane, 2-hexyl-4-methyl-
    • 4-Methyl-2-hexyl-1,3-dioxane
    • Heptanal, cyclic trimethylene acetal
    • m-Dioxane, 2-hexyl-4-methyl-
    • Heptaldehyde-1,3-butylene glycol acetal
    • Heptanal, cyclic 1-methyltrimethylene acetal
    • NSC 6838
    • EINECS 221-371-7
    • Heptanal, cyclic 1,3-propanediyl acetal
    • AI3-22552
    • DTXSID30883944
    • Heptanal,3-propanediyl acetal
    • NSC6838
    • WHAXQUXICKDLJD-UHFFFAOYSA-N
    • DTXCID801023421
    • BCP32473
    • NSC-6838
    • AKOS040749882
    • NS00046436
    • 4-Methyl-2-hexyl-1,3-dioxane;1,3-Dioxane, 2-hexyl-4-methyl-
    • 221-371-7

  • Applications

    1,3-Dioxane, 2-hexyl-4-methyl- (CAS 3080-69-1) is used primarily as a fragrance ingredient in perfumery and cosmetics, contributing to distinctive odor notes; it is often encountered as an organic synthesis intermediate for specialty chemicals; it may serve as a solvent or processing aid in niche industrial formulations, including coatings and inks; it may also appear as a processing solvent in some cleaning formulations for industrial or household products; its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5858.42
    methanol 4629.72
    isopropanol 4712.41
    water 0.32
    ethyl acetate 5994.28
    n-propanol 4859.48
    acetone 6521.53
    n-butanol 4867.44
    acetonitrile 4522.62
    DMF 2535.33
    toluene 2221.3
    isobutanol 3579.08
    1,4-dioxane 6228.8
    methyl acetate 3716.38
    THF 7297.73
    2-butanone 4763.79
    n-pentanol 3204.53
    sec-butanol 4176.86
    n-hexane 2224.55
    ethylene glycol 412.3
    NMP 2228.81
    cyclohexane 2812.68
    DMSO 5361.75
    n-butyl acetate 5341.66
    n-octanol 1335.04
    chloroform 11384.44
    n-propyl acetate 3543.24
    acetic acid 3537.33
    dichloromethane 10151.12
    cyclohexanone 6623.01
    propylene glycol 741.93
    isopropyl acetate 3727.07
    DMAc 1899.13
    2-ethoxyethanol 2571.32
    isopentanol 4139.0
    n-heptane 981.94
    ethyl formate 2387.89
    1,2-dichloroethane 6049.91
    n-hexanol 3790.54
    2-methoxyethanol 3682.69
    isobutyl acetate 1973.5
    tetrachloromethane 2102.92
    n-pentyl acetate 2641.73
    transcutol 8570.39
    n-heptanol 1171.77
    ethylbenzene 1015.32
    MIBK 2452.06
    2-propoxyethanol 3569.9
    tert-butanol 5173.65
    MTBE 5766.48
    2-butoxyethanol 1704.16
    propionic acid 2802.22
    o-xylene 1146.21
    formic acid 599.33
    diethyl ether 7705.99
    m-xylene 1261.97
    p-xylene 1339.66
    chlorobenzene 2944.73
    dimethyl carbonate 679.04
    n-octane 295.71
    formamide 796.42
    cyclopentanone 4763.29
    2-pentanone 4589.12
    anisole 1613.53
    cyclopentyl methyl ether 4566.11
    gamma-butyrolactone 4483.62
    1-methoxy-2-propanol 2955.92
    pyridine 5001.25
    3-pentanone 2979.85
    furfural 3059.04
    n-dodecane 180.78
    diethylene glycol 1588.73
    diisopropyl ether 2057.05
    tert-amyl alcohol 3990.38
    acetylacetone 3548.63
    n-hexadecane 215.55
    acetophenone 1357.41
    methyl propionate 2869.84
    isopentyl acetate 3920.16
    trichloroethylene 9046.18
    n-nonanol 1094.41
    cyclohexanol 4621.46
    benzyl alcohol 1288.9
    2-ethylhexanol 2278.54
    isooctanol 995.92
    dipropyl ether 3592.61
    1,2-dichlorobenzene 2292.58
    ethyl lactate 813.02
    propylene carbonate 2630.55
    n-methylformamide 1571.07
    2-pentanol 3726.23
    n-pentane 1593.46
    1-propoxy-2-propanol 3073.14
    1-methoxy-2-propyl acetate 2674.27
    2-(2-methoxypropoxy) propanol 1339.53
    mesitylene 843.47
    ε-caprolactone 5014.3
    p-cymene 758.42
    epichlorohydrin 5133.46
    1,1,1-trichloroethane 6049.03
    2-aminoethanol 1163.71
    morpholine-4-carbaldehyde 2691.77
    sulfolane 4202.66
    2,2,4-trimethylpentane 503.04
    2-methyltetrahydrofuran 7112.55
    n-hexyl acetate 3136.15
    isooctane 384.93
    2-(2-butoxyethoxy)ethanol 2062.7
    sec-butyl acetate 2284.75
    tert-butyl acetate 3166.4
    decalin 728.4
    glycerin 786.02
    diglyme 3699.65
    acrylic acid 1726.97
    isopropyl myristate 941.42
    n-butyric acid 5500.62
    acetyl acetate 2905.1
    di(2-ethylhexyl) phthalate 665.23
    ethyl propionate 2516.51
    nitromethane 4035.91
    1,2-diethoxyethane 4942.67
    benzonitrile 2323.07
    trioctyl phosphate 535.43
    1-bromopropane 5860.24
    gamma-valerolactone 4783.09
    n-decanol 757.99
    triethyl phosphate 753.87
    4-methyl-2-pentanol 1642.17
    propionitrile 3778.13
    vinylene carbonate 2197.39
    1,1,2-trichlorotrifluoroethane 3235.96
    DMS 1424.06
    cumene 668.7
    2-octanol 934.51
    2-hexanone 3277.27
    octyl acetate 1101.89
    limonene 1490.08
    1,2-dimethoxyethane 4727.46
    ethyl orthosilicate 828.46
    tributyl phosphate 792.41
    diacetone alcohol 2140.51
    N,N-dimethylaniline 921.92
    acrylonitrile 3090.15
    aniline 2493.5
    1,3-propanediol 2076.68
    bromobenzene 3509.84
    dibromomethane 8262.03
    1,1,2,2-tetrachloroethane 7155.53
    2-methyl-cyclohexyl acetate 1480.73
    tetrabutyl urea 873.66
    diisobutyl methanol 1090.3
    2-phenylethanol 1485.35
    styrene 1425.17
    dioctyl adipate 1189.71
    dimethyl sulfate 952.92
    ethyl butyrate 2850.78
    methyl lactate 838.2
    butyl lactate 1356.83
    diethyl carbonate 1425.3
    propanediol butyl ether 1364.01
    triethyl orthoformate 1690.21
    p-tert-butyltoluene 715.18
    methyl 4-tert-butylbenzoate 1047.18
    morpholine 7235.74
    tert-butylamine 3949.08
    n-dodecanol 566.94
    dimethoxymethane 2489.3
    ethylene carbonate 2299.37
    cyrene 804.3
    2-ethoxyethyl acetate 2577.92
    2-ethylhexyl acetate 2974.44
    1,2,4-trichlorobenzene 2399.88
    4-methylpyridine 4602.64
    dibutyl ether 3239.71
    2,6-dimethyl-4-heptanol 1090.3
    DEF 3531.45
    dimethyl isosorbide 1880.17
    tetrachloroethylene 4871.17
    eugenol 909.02
    triacetin 1787.62
    span 80 1433.92
    1,4-butanediol 830.18
    1,1-dichloroethane 7138.66
    2-methyl-1-pentanol 2638.66
    methyl formate 1114.12
    2-methyl-1-butanol 3712.84
    n-decane 357.27
    butyronitrile 5033.28
    3,7-dimethyl-1-octanol 1440.21
    1-chlorooctane 1247.1
    1-chlorotetradecane 430.49
    n-nonane 406.41
    undecane 240.14
    tert-butylcyclohexane 623.84
    cyclooctane 727.21
    cyclopentanol 3498.48
    tetrahydropyran 9492.26
    tert-amyl methyl ether 3282.77
    2,5,8-trioxanonane 2113.52
    1-hexene 4840.89
    2-isopropoxyethanol 1979.64
    2,2,2-trifluoroethanol 748.56
    methyl butyrate 3551.42

    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