5-Hydroxy-2-(2-methylpropyl)-1,3-dioxane

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  • Identifiers

    CAS number
    896447-14-6

    Molecular formula
    C8H16O3

    SMILES
    CC(C)CC1OCC(CO1)O

  • Odor profile

    Fragrance
    Fruity 77.74%
    Fatty 40.36%
    Buttery 37.03%
    Fermented 36.54%
    Ethereal 36.33%
    Sweet 36.12%
    Dairy 33.11%
    Creamy 29.55%
    Oily 28.96%
    Caramellic 28.77%

     

    Flavor
    Green 31.77%
    Sweet 30.53%
    Vegetable 26.89%
    Roasted 26.69%
    Fatty 25.9%
    Caramel 25.31%
    Metallic 24.93%
    Burnt 24.13%
    Bitter 23.05%
    Cauliflower 23.0%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.9

    pKa est.
    7.26 (neutral)

    Molecular weight
    160.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    249°C

    Flash point

    • 91.99 ˚C est.

  • Synonyms

    • 2-Isobutyl-1,3-dioxan-5-ol
    • UNII-VE3U01X8KW
    • 5-Hydroxy-2-(2-methylpropyl)-1,3-dioxane
    • VE3U01X8KW
    • FEMA No. 4380, 1,3-dioxane-
    • 1,3-Dioxan-5-ol, 2-(2-methylpropyl)-
    • 896447-14-6
    • 2-(2-methylpropyl)-1,3-dioxan-5-ol
    • SCHEMBL469525
    • DTXSID401008908
    • 3-METHYLBUTYRALDEHYDE 1,3-GLYCERYL ACETAL
    • Q27291777

  • Applications

    5-Hydroxy-2-(2-methylpropyl)-1,3-dioxane (CAS 896447-14-6) is typically encountered as a specialty chemical intermediate in organic synthesis. In industry it may be used as a building block for fragrance compounds and related cosmetic ingredients, and is often evaluated as a precursor in coatings and inks or as a component in polymer formulation chemistry. It can also serve as an intermediate in pharmaceutical or agrochemical research settings, where dioxane-type scaffolds are explored for further functionalization.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 267.85
    methanol 455.7
    isopropanol 173.64
    water 13.27
    ethyl acetate 63.11
    n-propanol 204.88
    acetone 132.27
    n-butanol 152.73
    acetonitrile 74.02
    DMF 185.73
    toluene 19.11
    isobutanol 144.54
    1,4-dioxane 126.15
    methyl acetate 73.93
    THF 217.54
    2-butanone 84.95
    n-pentanol 81.36
    sec-butanol 142.76
    n-hexane 6.76
    ethylene glycol 179.09
    NMP 245.58
    cyclohexane 14.78
    DMSO 517.55
    n-butyl acetate 95.87
    n-octanol 63.07
    chloroform 373.11
    n-propyl acetate 56.89
    acetic acid 641.54
    dichloromethane 267.85
    cyclohexanone 189.86
    propylene glycol 229.53
    isopropyl acetate 45.13
    DMAc 149.25
    2-ethoxyethanol 139.71
    isopentanol 111.01
    n-heptane 7.92
    ethyl formate 98.19
    1,2-dichloroethane 131.75
    n-hexanol 117.39
    2-methoxyethanol 266.05
    isobutyl acetate 43.14
    tetrachloromethane 62.01
    n-pentyl acetate 59.93
    transcutol 441.24
    n-heptanol 61.44
    ethylbenzene 18.01
    MIBK 47.01
    2-propoxyethanol 176.72
    tert-butanol 193.22
    MTBE 55.8
    2-butoxyethanol 116.37
    propionic acid 274.43
    o-xylene 27.72
    formic acid 320.99
    diethyl ether 30.88
    m-xylene 24.42
    p-xylene 28.34
    chlorobenzene 65.62
    dimethyl carbonate 36.06
    n-octane 3.89
    formamide 218.59
    cyclopentanone 244.37
    2-pentanone 62.02
    anisole 45.52
    cyclopentyl methyl ether 83.28
    gamma-butyrolactone 314.52
    1-methoxy-2-propanol 180.06
    pyridine 108.74
    3-pentanone 45.06
    furfural 322.12
    n-dodecane 3.65
    diethylene glycol 204.91
    diisopropyl ether 14.81
    tert-amyl alcohol 147.37
    acetylacetone 92.39
    n-hexadecane 4.02
    acetophenone 73.3
    methyl propionate 61.99
    isopentyl acetate 89.74
    trichloroethylene 343.39
    n-nonanol 51.4
    cyclohexanol 146.57
    benzyl alcohol 78.64
    2-ethylhexanol 70.98
    isooctanol 52.56
    dipropyl ether 35.99
    1,2-dichlorobenzene 89.14
    ethyl lactate 72.28
    propylene carbonate 199.44
    n-methylformamide 160.59
    2-pentanol 77.47
    n-pentane 6.22
    1-propoxy-2-propanol 138.14
    1-methoxy-2-propyl acetate 94.82
    2-(2-methoxypropoxy) propanol 132.59
    mesitylene 20.66
    ε-caprolactone 171.88
    p-cymene 30.91
    epichlorohydrin 219.25
    1,1,1-trichloroethane 127.67
    2-aminoethanol 250.28
    morpholine-4-carbaldehyde 207.31
    sulfolane 502.13
    2,2,4-trimethylpentane 8.35
    2-methyltetrahydrofuran 130.98
    n-hexyl acetate 93.14
    isooctane 5.73
    2-(2-butoxyethoxy)ethanol 165.92
    sec-butyl acetate 38.34
    tert-butyl acetate 60.79
    decalin 9.72
    glycerin 317.54
    diglyme 240.41
    acrylic acid 306.79
    isopropyl myristate 33.49
    n-butyric acid 288.74
    acetyl acetate 75.14
    di(2-ethylhexyl) phthalate 58.28
    ethyl propionate 43.27
    nitromethane 390.42
    1,2-diethoxyethane 62.76
    benzonitrile 88.76
    trioctyl phosphate 44.19
    1-bromopropane 52.78
    gamma-valerolactone 267.82
    n-decanol 38.03
    triethyl phosphate 49.12
    4-methyl-2-pentanol 46.74
    propionitrile 69.69
    vinylene carbonate 179.59
    1,1,2-trichlorotrifluoroethane 377.83
    DMS 76.45
    cumene 20.66
    2-octanol 39.37
    2-hexanone 54.86
    octyl acetate 49.91
    limonene 45.16
    1,2-dimethoxyethane 135.74
    ethyl orthosilicate 44.29
    tributyl phosphate 54.51
    diacetone alcohol 122.39
    N,N-dimethylaniline 41.09
    acrylonitrile 112.71
    aniline 74.81
    1,3-propanediol 247.34
    bromobenzene 56.9
    dibromomethane 158.33
    1,1,2,2-tetrachloroethane 304.55
    2-methyl-cyclohexyl acetate 79.65
    tetrabutyl urea 62.36
    diisobutyl methanol 41.27
    2-phenylethanol 94.13
    styrene 21.32
    dioctyl adipate 66.01
    dimethyl sulfate 96.15
    ethyl butyrate 60.5
    methyl lactate 101.9
    butyl lactate 96.37
    diethyl carbonate 49.79
    propanediol butyl ether 181.71
    triethyl orthoformate 52.97
    p-tert-butyltoluene 30.51
    methyl 4-tert-butylbenzoate 102.99
    morpholine 163.55
    tert-butylamine 96.16
    n-dodecanol 28.64
    dimethoxymethane 71.06
    ethylene carbonate 134.78
    cyrene 133.31
    2-ethoxyethyl acetate 78.02
    2-ethylhexyl acetate 68.05
    1,2,4-trichlorobenzene 123.48
    4-methylpyridine 80.64
    dibutyl ether 35.47
    2,6-dimethyl-4-heptanol 41.27
    DEF 80.42
    dimethyl isosorbide 176.33
    tetrachloroethylene 236.86
    eugenol 104.52
    triacetin 123.94
    span 80 135.54
    1,4-butanediol 108.12
    1,1-dichloroethane 113.39
    2-methyl-1-pentanol 69.55
    methyl formate 137.98
    2-methyl-1-butanol 116.64
    n-decane 5.79
    butyronitrile 70.92
    3,7-dimethyl-1-octanol 67.71
    1-chlorooctane 27.02
    1-chlorotetradecane 10.57
    n-nonane 5.61
    undecane 4.4
    tert-butylcyclohexane 9.84
    cyclooctane 5.94
    cyclopentanol 191.38
    tetrahydropyran 102.15
    tert-amyl methyl ether 46.59
    2,5,8-trioxanonane 180.54
    1-hexene 19.18
    2-isopropoxyethanol 89.35
    2,2,2-trifluoroethanol 233.01
    methyl butyrate 69.36

    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