1,3-Dioxane, 5,5-dimethyl-2-phenyl-

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  • Identifiers

    CAS number
    776-88-5

    Molecular formula
    C12H16O2

    SMILES
    CC1(COC(OC1)C2=CC=CC=C2)C

    Safety labels

  • Odor profile

    Fragrance
    Sweet 71.76%
    Floral 55.7%
    Herbal 49.64%
    Woody 48.58%
    Earthy 38.13%
    Camphoreous 35.3%
    Spicy 34.89%
    Green 34.73%
    Aromatic 34.34%
    Anisic 33.3%

     

    Flavor
    Sweet 58.1%
    Woody 47.73%
    Earthy 42.16%
    Bitter 41.52%
    Herbal 41.29%
    Floral 38.76%
    Fruity 37.21%
    Green 37.19%
    Spicy 34.9%
    Tobacco 34.75%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    6.5 (neutral)

    Molecular weight
    192.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    251°C

    Flash point

    • 101.26 ˚C est.

  • Synonyms

    • 5,5-Dimethyl-2-phenyl-1,3-dioxane
    • 1,3-Dioxane, 5,5-dimethyl-2-phenyl-
    • 776-88-5
    • m-Dioxane, 5,5-dimethyl-2-phenyl-
    • EINECS 212-284-5
    • NSC 46263
    • AI3-05746
    • DTXSID4061129
    • Benzaldehyde-, 2,2-dimethyl-1,3-propanediol acetal
    • RefChem:72782
    • DTXCID2047983
    • 212-284-5
    • NSC-46263
    • NSC46263
    • 1,3-Dioxane,5,5-dimethyl-2-phenyl-
    • UHH4ZL8XZK
    • orb1986803
    • SCHEMBL8608558
    • 1, 5,5-dimethyl-2-phenyl-
    • SCHEMBL11823067
    • SCHEMBL28362255
    • m-Dioxane,5-dimethyl-2-phenyl-
    • AKOS040749884
    • NS00037943
    • Benzaldehyde-,2-dimethyl-1,3-propanediol acetal
    • 776-88-5

  • Applications

    1,3-Dioxane, 5,5-dimethyl-2-phenyl- (CAS 776-88-5) finds practical uses as a fragrance ingredient in perfumery and cosmetics; it is used as an intermediate in organic synthesis; it can act as a solvent or co-solvent in industrial formulations such as coatings, inks, adhesives, and cleaning products; it serves as a building block or additive in polymer/plastics processing; and it may be considered for research and development of aromatic compounds, subject to local regulation.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 283.54
    methanol 246.47
    isopropanol 172.86
    water 1.4
    ethyl acetate 324.07
    n-propanol 207.53
    acetone 221.48
    n-butanol 253.16
    acetonitrile 235.92
    DMF 217.14
    toluene 213.45
    isobutanol 169.63
    1,4-dioxane 436.84
    methyl acetate 253.35
    THF 474.64
    2-butanone 238.15
    n-pentanol 209.04
    sec-butanol 174.28
    n-hexane 55.03
    ethylene glycol 59.98
    NMP 165.78
    cyclohexane 76.13
    DMSO 158.85
    n-butyl acetate 418.79
    n-octanol 168.92
    chloroform 1122.65
    n-propyl acetate 286.45
    acetic acid 400.1
    dichloromethane 797.99
    cyclohexanone 312.44
    propylene glycol 89.54
    isopropyl acetate 227.38
    DMAc 231.79
    2-ethoxyethanol 331.83
    isopentanol 253.81
    n-heptane 70.32
    ethyl formate 270.4
    1,2-dichloroethane 413.95
    n-hexanol 320.57
    2-methoxyethanol 356.77
    isobutyl acetate 236.37
    tetrachloromethane 108.65
    n-pentyl acetate 199.59
    transcutol 1002.3
    n-heptanol 183.35
    ethylbenzene 169.34
    MIBK 195.35
    2-propoxyethanol 415.37
    tert-butanol 229.71
    MTBE 243.18
    2-butoxyethanol 303.77
    propionic acid 200.85
    o-xylene 148.31
    formic acid 127.33
    diethyl ether 275.01
    m-xylene 166.32
    p-xylene 208.14
    chlorobenzene 270.0
    dimethyl carbonate 107.22
    n-octane 33.15
    formamide 157.05
    cyclopentanone 268.76
    2-pentanone 242.47
    anisole 279.83
    cyclopentyl methyl ether 234.47
    gamma-butyrolactone 318.4
    1-methoxy-2-propanol 272.32
    pyridine 372.98
    3-pentanone 163.79
    furfural 405.54
    n-dodecane 26.8
    diethylene glycol 252.28
    diisopropyl ether 115.95
    tert-amyl alcohol 217.98
    acetylacetone 244.29
    n-hexadecane 29.04
    acetophenone 263.02
    methyl propionate 198.17
    isopentyl acetate 393.44
    trichloroethylene 873.58
    n-nonanol 155.63
    cyclohexanol 194.97
    benzyl alcohol 228.41
    2-ethylhexanol 264.21
    isooctanol 167.25
    dipropyl ether 273.47
    1,2-dichlorobenzene 283.65
    ethyl lactate 157.12
    propylene carbonate 306.36
    n-methylformamide 145.44
    2-pentanol 188.65
    n-pentane 52.31
    1-propoxy-2-propanol 332.38
    1-methoxy-2-propyl acetate 334.09
    2-(2-methoxypropoxy) propanol 274.0
    mesitylene 119.96
    ε-caprolactone 327.18
    p-cymene 145.03
    epichlorohydrin 485.06
    1,1,1-trichloroethane 393.59
    2-aminoethanol 131.35
    morpholine-4-carbaldehyde 335.1
    sulfolane 248.89
    2,2,4-trimethylpentane 41.23
    2-methyltetrahydrofuran 317.04
    n-hexyl acetate 263.97
    isooctane 38.92
    2-(2-butoxyethoxy)ethanol 387.36
    sec-butyl acetate 228.21
    tert-butyl acetate 253.22
    decalin 59.88
    glycerin 122.51
    diglyme 632.39
    acrylic acid 189.12
    isopropyl myristate 128.59
    n-butyric acid 366.94
    acetyl acetate 234.23
    di(2-ethylhexyl) phthalate 129.98
    ethyl propionate 229.09
    nitromethane 370.26
    1,2-diethoxyethane 384.46
    benzonitrile 285.17
    trioctyl phosphate 91.52
    1-bromopropane 292.74
    gamma-valerolactone 402.42
    n-decanol 120.65
    triethyl phosphate 142.09
    4-methyl-2-pentanol 154.18
    propionitrile 215.61
    vinylene carbonate 322.66
    1,1,2-trichlorotrifluoroethane 386.4
    DMS 177.6
    cumene 139.44
    2-octanol 115.47
    2-hexanone 236.65
    octyl acetate 158.56
    limonene 179.84
    1,2-dimethoxyethane 495.68
    ethyl orthosilicate 154.64
    tributyl phosphate 120.66
    diacetone alcohol 233.63
    N,N-dimethylaniline 197.83
    acrylonitrile 234.53
    aniline 206.62
    1,3-propanediol 207.66
    bromobenzene 315.75
    dibromomethane 576.91
    1,1,2,2-tetrachloroethane 719.35
    2-methyl-cyclohexyl acetate 254.03
    tetrabutyl urea 135.55
    diisobutyl methanol 164.89
    2-phenylethanol 252.87
    styrene 194.36
    dioctyl adipate 185.21
    dimethyl sulfate 105.05
    ethyl butyrate 324.75
    methyl lactate 127.87
    butyl lactate 178.06
    diethyl carbonate 234.34
    propanediol butyl ether 228.31
    triethyl orthoformate 236.81
    p-tert-butyltoluene 144.06
    methyl 4-tert-butylbenzoate 229.66
    morpholine 421.06
    tert-butylamine 177.66
    n-dodecanol 98.68
    dimethoxymethane 230.81
    ethylene carbonate 262.4
    cyrene 206.58
    2-ethoxyethyl acetate 249.25
    2-ethylhexyl acetate 310.83
    1,2,4-trichlorobenzene 287.95
    4-methylpyridine 356.93
    dibutyl ether 232.14
    2,6-dimethyl-4-heptanol 164.89
    DEF 236.35
    dimethyl isosorbide 388.53
    tetrachloroethylene 439.79
    eugenol 233.4
    triacetin 249.54
    span 80 240.33
    1,4-butanediol 108.39
    1,1-dichloroethane 418.78
    2-methyl-1-pentanol 221.47
    methyl formate 138.58
    2-methyl-1-butanol 209.46
    n-decane 42.97
    butyronitrile 304.88
    3,7-dimethyl-1-octanol 195.58
    1-chlorooctane 142.04
    1-chlorotetradecane 61.19
    n-nonane 41.67
    undecane 32.53
    tert-butylcyclohexane 60.06
    cyclooctane 38.94
    cyclopentanol 139.82
    tetrahydropyran 359.27
    tert-amyl methyl ether 203.64
    2,5,8-trioxanonane 416.84
    1-hexene 166.46
    2-isopropoxyethanol 259.33
    2,2,2-trifluoroethanol 126.14
    methyl butyrate 307.14

    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