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

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  • Identifiers

    CAS number
    5455-66-3

    Molecular formula
    C10H20O2

    SMILES
    CCCCCC1OCCC(O1)C

    Safety labels

  • Odor profile

    Fragrance
    Green 82.07%
    Fatty 49.54%
    Fruity 47.56%
    Floral 46.44%
    Fresh 45.3%
    Sweet 44.71%
    Herbal 41.18%
    Ethereal 31.77%
    Vegetable 31.58%
    Waxy 29.97%

     

    Flavor
    Green 65.17%
    Sweet 47.52%
    Fruity 38.9%
    Tropical 38.57%
    Vegetable 37.3%
    Herbal 35.62%
    Fatty 33.92%
    Earthy 33.43%
    Fruit 31.91%
    Metallic 31.16%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    7.63 (neutral)

    Molecular weight
    172.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    211°C

    Flash point

    • 69.94 ˚C est.

  • Synonyms

    • 4-Methyl-2-pentyl-1,3-dioxane
    • 1,3-Dioxane, 4-methyl-2-pentyl-
    • Hexaldehyde-1,3-butylene glycol acetal
    • NSC 23483
    • DTXSID80884163
    • RefChem:72780
    • DTXCID001023627
    • 5455-66-3
    • NSC23483
    • 1, 4-methyl-2-pentyl-
    • SCHEMBL28330247
    • PAZFSHXCNQDZKF-UHFFFAOYSA-N
    • NSC-23483
    • 5455-66-3

  • Applications

    1,3-Dioxane, 4-methyl-2-pentyl- (CAS 5455-66-3) is used primarily as an intermediate in organic synthesis and as a specialty solvent in formulation processes. In perfumery and cosmetics it may function as an odorant or fixative component, while in household products it can serve as a fragrance solvent or processing aid. In industrial manufacturing it is used as a chemical intermediate for the synthesis of specialty polymers and coatings, as well as in inks and adhesives. It may also be evaluated for use as a solvent or processing aid in coatings and related formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4607.81
    methanol 3696.39
    isopropanol 3561.55
    water 0.72
    ethyl acetate 3643.05
    n-propanol 3370.94
    acetone 3356.76
    n-butanol 3442.5
    acetonitrile 2679.14
    DMF 1489.33
    toluene 1339.7
    isobutanol 2547.39
    1,4-dioxane 4558.76
    methyl acetate 2184.74
    THF 5032.17
    2-butanone 2414.06
    n-pentanol 2175.19
    sec-butanol 2882.52
    n-hexane 1177.13
    ethylene glycol 385.21
    NMP 1376.49
    cyclohexane 1881.53
    DMSO 2600.72
    n-butyl acetate 3384.87
    n-octanol 1048.32
    chloroform 7978.17
    n-propyl acetate 1900.23
    acetic acid 3008.27
    dichloromethane 6576.36
    cyclohexanone 3824.2
    propylene glycol 629.36
    isopropyl acetate 2328.12
    DMAc 1160.93
    2-ethoxyethanol 1754.65
    isopentanol 2842.41
    n-heptane 677.96
    ethyl formate 1607.41
    1,2-dichloroethane 3523.0
    n-hexanol 2954.29
    2-methoxyethanol 2587.23
    isobutyl acetate 1194.65
    tetrachloromethane 1398.04
    n-pentyl acetate 1638.66
    transcutol 5368.49
    n-heptanol 910.45
    ethylbenzene 604.53
    MIBK 1395.07
    2-propoxyethanol 2668.09
    tert-butanol 3797.25
    MTBE 3325.08
    2-butoxyethanol 1215.47
    propionic acid 1987.94
    o-xylene 708.11
    formic acid 560.79
    diethyl ether 4514.64
    m-xylene 793.61
    p-xylene 836.08
    chlorobenzene 1868.21
    dimethyl carbonate 424.22
    n-octane 212.51
    formamide 592.35
    cyclopentanone 2691.16
    2-pentanone 2375.99
    anisole 996.24
    cyclopentyl methyl ether 2734.97
    gamma-butyrolactone 2783.79
    1-methoxy-2-propanol 2093.73
    pyridine 3245.9
    3-pentanone 1544.18
    furfural 2072.98
    n-dodecane 147.93
    diethylene glycol 1270.4
    diisopropyl ether 1221.32
    tert-amyl alcohol 2634.84
    acetylacetone 2021.27
    n-hexadecane 170.58
    acetophenone 846.52
    methyl propionate 1640.84
    isopentyl acetate 2400.51
    trichloroethylene 5455.63
    n-nonanol 867.51
    cyclohexanol 3056.71
    benzyl alcohol 884.07
    2-ethylhexanol 1586.71
    isooctanol 742.88
    dipropyl ether 2271.68
    1,2-dichlorobenzene 1442.97
    ethyl lactate 536.29
    propylene carbonate 1825.96
    n-methylformamide 954.37
    2-pentanol 2452.72
    n-pentane 1027.31
    1-propoxy-2-propanol 2110.66
    1-methoxy-2-propyl acetate 1706.21
    2-(2-methoxypropoxy) propanol 936.94
    mesitylene 540.9
    ε-caprolactone 3260.9
    p-cymene 494.21
    epichlorohydrin 3307.16
    1,1,1-trichloroethane 3683.07
    2-aminoethanol 934.43
    morpholine-4-carbaldehyde 1814.04
    sulfolane 2383.9
    2,2,4-trimethylpentane 317.11
    2-methyltetrahydrofuran 4413.36
    n-hexyl acetate 2006.18
    isooctane 255.24
    2-(2-butoxyethoxy)ethanol 1460.58
    sec-butyl acetate 1295.97
    tert-butyl acetate 1833.37
    decalin 456.44
    glycerin 658.59
    diglyme 2436.62
    acrylic acid 1270.3
    isopropyl myristate 649.36
    n-butyric acid 3922.56
    acetyl acetate 2011.55
    di(2-ethylhexyl) phthalate 481.0
    ethyl propionate 1398.73
    nitromethane 2642.72
    1,2-diethoxyethane 2985.58
    benzonitrile 1555.27
    trioctyl phosphate 383.92
    1-bromopropane 3386.01
    gamma-valerolactone 3039.07
    n-decanol 590.74
    triethyl phosphate 499.83
    4-methyl-2-pentanol 1139.58
    propionitrile 2352.33
    vinylene carbonate 1538.12
    1,1,2-trichlorotrifluoroethane 2135.65
    DMS 905.96
    cumene 413.31
    2-octanol 672.97
    2-hexanone 1728.68
    octyl acetate 766.75
    limonene 946.08
    1,2-dimethoxyethane 3096.27
    ethyl orthosilicate 541.71
    tributyl phosphate 535.52
    diacetone alcohol 1320.78
    N,N-dimethylaniline 587.94
    acrylonitrile 1941.91
    aniline 1557.24
    1,3-propanediol 1618.9
    bromobenzene 2150.11
    dibromomethane 5103.94
    1,1,2,2-tetrachloroethane 4477.82
    2-methyl-cyclohexyl acetate 995.04
    tetrabutyl urea 583.56
    diisobutyl methanol 759.83
    2-phenylethanol 1084.06
    styrene 853.39
    dioctyl adipate 821.69
    dimethyl sulfate 540.04
    ethyl butyrate 1750.42
    methyl lactate 553.83
    butyl lactate 865.07
    diethyl carbonate 906.22
    propanediol butyl ether 1007.54
    triethyl orthoformate 1055.01
    p-tert-butyltoluene 479.47
    methyl 4-tert-butylbenzoate 714.99
    morpholine 4850.96
    tert-butylamine 2840.51
    n-dodecanol 445.96
    dimethoxymethane 1500.66
    ethylene carbonate 1612.85
    cyrene 580.12
    2-ethoxyethyl acetate 1574.51
    2-ethylhexyl acetate 1844.62
    1,2,4-trichlorobenzene 1559.61
    4-methylpyridine 2870.37
    dibutyl ether 1974.12
    2,6-dimethyl-4-heptanol 759.83
    DEF 2017.39
    dimethyl isosorbide 1300.97
    tetrachloroethylene 3101.14
    eugenol 646.31
    triacetin 1196.35
    span 80 1042.08
    1,4-butanediol 618.74
    1,1-dichloroethane 4454.43
    2-methyl-1-pentanol 1729.48
    methyl formate 707.07
    2-methyl-1-butanol 2454.38
    n-decane 274.54
    butyronitrile 3174.82
    3,7-dimethyl-1-octanol 1028.96
    1-chlorooctane 848.62
    1-chlorotetradecane 313.0
    n-nonane 302.84
    undecane 188.83
    tert-butylcyclohexane 381.21
    cyclooctane 464.78
    cyclopentanol 2436.21
    tetrahydropyran 5935.21
    tert-amyl methyl ether 1867.46
    2,5,8-trioxanonane 1490.83
    1-hexene 2638.91
    2-isopropoxyethanol 1343.65
    2,2,2-trifluoroethanol 584.67
    methyl butyrate 1994.7

    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