1,3-Dioxane, 4-methyl-2-(phenylmethyl)-

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  • Identifiers

    CAS number
    5468-07-5

    Molecular formula
    C12H16O2

    SMILES
    CC1CCOC(O1)CC2=CC=CC=C2

  • Odor profile

    Fragrance
    Floral 80.48%
    Green 78.87%
    Rose 64.03%
    Sweet 63.75%
    Hyacinth 51.12%
    Fresh 43.17%
    Herbal 40.98%
    Honey 39.75%
    Leafy 33.87%
    Geranium 33.73%

     

    Flavor
    Green 63.42%
    Sweet 58.88%
    Bitter 50.14%
    Floral 48.19%
    Woody 34.82%
    Earthy 33.89%
    Spicy 29.73%
    Hyacinth 29.64%
    Herbal 28.2%
    Rose 27.76%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    6.72 (neutral)

    Molecular weight
    192.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    270°C

    Flash point

    • 103.1 ˚C est.

  • Synonyms

    • 2-Benzyl-4-methyl-1,3-dioxane
    • 5468-07-5
    • 1,3-Dioxane, 4-methyl-2-(phenylmethyl)-
    • NSC 25479
    • DTXSID40863550
    • EINECS 226-784-6
    • NSC 46268
    • 4-Methyl-2-(phenylmethyl)-1,3-dioxane
    • DTXCID50812150
    • BKOLAFYRIGGULV-UHFFFAOYSA-N
    • NSC25479
    • NSC46268
    • NSC-25479
    • NSC-46268
    • DB-278976
    • NS00044603

  • Applications

    1,3-Dioxane, 4-methyl-2-(phenylmethyl)- (CAS 5468-07-5) is primarily used as an intermediate and building block in organic synthesis, notably in pharmaceutical and fine-chemical manufacturing. It can function as an acetal-based protecting group for carbonyl compounds, enabling selective transformations in multi-step syntheses. It may be employed as a solvent or reaction medium in specialized steps, and its benzyl-substituted dioxane core makes it a potential fragrance ingredient precursor or odorant-related intermediate in perfumery. Additionally, it can appear as an intermediate in polymer or plastics-related synthesis for specialty monomers or processing aids. These uses are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 611.11
    methanol 587.34
    isopropanol 346.07
    water 1.62
    ethyl acetate 532.97
    n-propanol 429.89
    acetone 241.62
    n-butanol 381.3
    acetonitrile 400.03
    DMF 153.35
    toluene 242.35
    isobutanol 229.51
    1,4-dioxane 1373.25
    methyl acetate 341.99
    THF 603.53
    2-butanone 248.23
    n-pentanol 265.03
    sec-butanol 243.01
    n-hexane 50.07
    ethylene glycol 141.01
    NMP 111.7
    cyclohexane 138.41
    DMSO 472.54
    n-butyl acetate 262.92
    n-octanol 92.6
    chloroform 1671.31
    n-propyl acetate 192.75
    acetic acid 474.45
    dichloromethane 1375.27
    cyclohexanone 341.12
    propylene glycol 176.62
    isopropyl acetate 204.09
    DMAc 223.58
    2-ethoxyethanol 422.26
    isopentanol 240.66
    n-heptane 40.22
    ethyl formate 199.68
    1,2-dichloroethane 721.71
    n-hexanol 292.39
    2-methoxyethanol 548.0
    isobutyl acetate 132.41
    tetrachloromethane 135.79
    n-pentyl acetate 106.01
    transcutol 1532.72
    n-heptanol 89.24
    ethylbenzene 91.62
    MIBK 124.93
    2-propoxyethanol 453.77
    tert-butanol 293.22
    MTBE 238.69
    2-butoxyethanol 181.51
    propionic acid 287.64
    o-xylene 122.95
    formic acid 143.7
    diethyl ether 623.92
    m-xylene 126.51
    p-xylene 112.81
    chlorobenzene 291.69
    dimethyl carbonate 104.71
    n-octane 13.23
    formamide 168.96
    cyclopentanone 226.72
    2-pentanone 201.84
    anisole 208.23
    cyclopentyl methyl ether 283.79
    gamma-butyrolactone 317.58
    1-methoxy-2-propanol 348.55
    pyridine 647.68
    3-pentanone 196.09
    furfural 335.68
    n-dodecane 14.02
    diethylene glycol 355.79
    diisopropyl ether 104.18
    tert-amyl alcohol 189.03
    acetylacetone 235.39
    n-hexadecane 15.8
    acetophenone 163.92
    methyl propionate 257.87
    isopentyl acetate 199.03
    trichloroethylene 992.9
    n-nonanol 90.45
    cyclohexanol 285.2
    benzyl alcohol 187.21
    2-ethylhexanol 141.48
    isooctanol 67.38
    dipropyl ether 238.81
    1,2-dichlorobenzene 238.51
    ethyl lactate 98.12
    propylene carbonate 219.68
    n-methylformamide 129.67
    2-pentanol 192.34
    n-pentane 51.69
    1-propoxy-2-propanol 279.31
    1-methoxy-2-propyl acetate 248.14
    2-(2-methoxypropoxy) propanol 209.71
    mesitylene 77.48
    ε-caprolactone 334.29
    p-cymene 65.05
    epichlorohydrin 551.66
    1,1,1-trichloroethane 463.33
    2-aminoethanol 259.28
    morpholine-4-carbaldehyde 337.44
    sulfolane 270.37
    2,2,4-trimethylpentane 20.36
    2-methyltetrahydrofuran 431.57
    n-hexyl acetate 167.0
    isooctane 15.29
    2-(2-butoxyethoxy)ethanol 325.85
    sec-butyl acetate 128.37
    tert-butyl acetate 161.43
    decalin 41.09
    glycerin 211.44
    diglyme 590.27
    acrylic acid 225.66
    isopropyl myristate 76.77
    n-butyric acid 398.14
    acetyl acetate 291.06
    di(2-ethylhexyl) phthalate 81.93
    ethyl propionate 167.52
    nitromethane 424.3
    1,2-diethoxyethane 482.15
    benzonitrile 212.63
    trioctyl phosphate 48.89
    1-bromopropane 431.34
    gamma-valerolactone 393.01
    n-decanol 69.91
    triethyl phosphate 93.83
    4-methyl-2-pentanol 98.48
    propionitrile 282.46
    vinylene carbonate 232.0
    1,1,2-trichlorotrifluoroethane 365.85
    DMS 165.57
    cumene 64.41
    2-octanol 50.96
    2-hexanone 160.97
    octyl acetate 90.87
    limonene 94.16
    1,2-dimethoxyethane 531.85
    ethyl orthosilicate 92.51
    tributyl phosphate 73.17
    diacetone alcohol 153.37
    N,N-dimethylaniline 123.74
    acrylonitrile 271.55
    aniline 281.1
    1,3-propanediol 344.27
    bromobenzene 331.17
    dibromomethane 891.2
    1,1,2,2-tetrachloroethane 899.35
    2-methyl-cyclohexyl acetate 135.59
    tetrabutyl urea 88.03
    diisobutyl methanol 77.54
    2-phenylethanol 182.39
    styrene 134.79
    dioctyl adipate 121.73
    dimethyl sulfate 112.24
    ethyl butyrate 185.63
    methyl lactate 112.73
    butyl lactate 102.09
    diethyl carbonate 139.23
    propanediol butyl ether 168.58
    triethyl orthoformate 144.28
    p-tert-butyltoluene 61.68
    methyl 4-tert-butylbenzoate 130.87
    morpholine 1126.02
    tert-butylamine 190.54
    n-dodecanol 57.29
    dimethoxymethane 299.35
    ethylene carbonate 227.89
    cyrene 142.16
    2-ethoxyethyl acetate 196.66
    2-ethylhexyl acetate 162.35
    1,2,4-trichlorobenzene 254.59
    4-methylpyridine 384.83
    dibutyl ether 172.88
    2,6-dimethyl-4-heptanol 77.54
    DEF 227.24
    dimethyl isosorbide 273.34
    tetrachloroethylene 582.37
    eugenol 136.86
    triacetin 198.27
    span 80 163.39
    1,4-butanediol 145.81
    1,1-dichloroethane 607.48
    2-methyl-1-pentanol 190.11
    methyl formate 101.16
    2-methyl-1-butanol 209.07
    n-decane 21.96
    butyronitrile 279.85
    3,7-dimethyl-1-octanol 99.19
    1-chlorooctane 76.73
    1-chlorotetradecane 37.13
    n-nonane 20.14
    undecane 16.7
    tert-butylcyclohexane 31.0
    cyclooctane 37.26
    cyclopentanol 194.62
    tetrahydropyran 922.67
    tert-amyl methyl ether 153.39
    2,5,8-trioxanonane 417.95
    1-hexene 160.99
    2-isopropoxyethanol 241.95
    2,2,2-trifluoroethanol 126.46
    methyl butyrate 198.78

    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