2,5,5-Trimethyl-2-phenyl-1,3-dioxane

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  • Identifiers

    CAS number
    5406-58-6

    Molecular formula
    C13H18O2

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sweet 73.8%
    Woody 62.05%
    Herbal 46.89%
    Floral 41.61%
    Camphoreous 38.7%
    Earthy 35.44%
    Tobacco 34.64%
    Spicy 32.75%
    Powdery 31.97%
    Fresh 31.01%

     

    Flavor
    Green 53.72%
    Earthy 48.02%
    Sweet 46.34%
    Fruity 42.24%
    Herbal 40.84%
    Floral 40.35%
    Woody 38.63%
    Spicy 32.69%
    Nutty 31.85%
    Tobacco 30.1%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    7.24 (neutral)

    Molecular weight
    206.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    237°C

    Flash point

    • 106.16 ˚C est.

  • Synonyms

    • 2,5,5-Trimethyl-2-phenyl-1,3-dioxane
    • 5406-58-6
    • 1,3-Dioxane, 2,5,5-trimethyl-2-phenyl-
    • m-Dioxane, 2,5,5-trimethyl-2-phenyl-
    • UNII-2P1XRA5CRY
    • 2P1XRA5CRY
    • NSC 7039
    • NSC-7039
    • EINECS 226-466-7
    • DTXSID4052188
    • NSC7039
    • Acetophenone neopentyl glycol acetal
    • SCHEMBL873359
    • DTXCID4030758
    • AALXTPRRKXUUOM-UHFFFAOYSA-N
    • m-Dioxane,5,5-trimethyl-2-phenyl-
    • AKOS040749908
    • DB-239536
    • NS00013303
    • m-Dioxane, 2,5,5-trimethyl-2-phenyl-(8CI)
    • Q27255315
    • 226-466-7

  • Applications

    Chemical name: 2,5,5-Trimethyl-2-phenyl-1,3-dioxane; CAS number: 5406-58-6. 2,5,5-Trimethyl-2-phenyl-1,3-dioxane is primarily used in fragrance-related applications, serving as an odorant and fragrance fixative for perfumery and scented consumer products. It is also evaluated for use in cosmetics and personal care formulations as a fragrance component. In industrial manufacturing, it can function as a chemical intermediate for the synthesis of other aroma-related compounds or specialty organics. It may be considered for use as a fragrance ingredient in household products such as cleaners and detergents, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 220.89
    methanol 170.86
    isopropanol 182.66
    water 1.44
    ethyl acetate 381.82
    n-propanol 206.34
    acetone 309.66
    n-butanol 230.84
    acetonitrile 268.58
    DMF 407.79
    toluene 334.84
    isobutanol 194.99
    1,4-dioxane 587.11
    methyl acetate 374.88
    THF 573.11
    2-butanone 373.93
    n-pentanol 234.51
    sec-butanol 204.14
    n-hexane 105.87
    ethylene glycol 44.25
    NMP 298.47
    cyclohexane 139.65
    DMSO 224.76
    n-butyl acetate 455.93
    n-octanol 226.97
    chloroform 1768.75
    n-propyl acetate 364.08
    acetic acid 278.47
    dichloromethane 1204.51
    cyclohexanone 504.21
    propylene glycol 76.36
    isopropyl acetate 299.93
    DMAc 472.47
    2-ethoxyethanol 330.67
    isopentanol 252.79
    n-heptane 92.43
    ethyl formate 295.79
    1,2-dichloroethane 617.84
    n-hexanol 358.55
    2-methoxyethanol 324.45
    isobutyl acetate 304.79
    tetrachloromethane 233.92
    n-pentyl acetate 263.14
    transcutol 795.59
    n-heptanol 224.17
    ethylbenzene 282.79
    MIBK 272.08
    2-propoxyethanol 417.74
    tert-butanol 285.74
    MTBE 359.81
    2-butoxyethanol 328.82
    propionic acid 216.16
    o-xylene 255.09
    formic acid 81.27
    diethyl ether 342.03
    m-xylene 250.22
    p-xylene 381.62
    chlorobenzene 396.67
    dimethyl carbonate 173.5
    n-octane 50.77
    formamide 112.57
    cyclopentanone 432.15
    2-pentanone 322.75
    anisole 385.43
    cyclopentyl methyl ether 336.59
    gamma-butyrolactone 485.58
    1-methoxy-2-propanol 270.7
    pyridine 465.67
    3-pentanone 283.57
    furfural 507.04
    n-dodecane 43.0
    diethylene glycol 242.69
    diisopropyl ether 165.15
    tert-amyl alcohol 272.99
    acetylacetone 359.29
    n-hexadecane 47.66
    acetophenone 377.08
    methyl propionate 286.01
    isopentyl acetate 445.42
    trichloroethylene 1227.8
    n-nonanol 202.93
    cyclohexanol 252.98
    benzyl alcohol 274.01
    2-ethylhexanol 285.79
    isooctanol 199.4
    dipropyl ether 314.88
    1,2-dichlorobenzene 437.69
    ethyl lactate 187.11
    propylene carbonate 427.38
    n-methylformamide 162.93
    2-pentanol 196.08
    n-pentane 77.88
    1-propoxy-2-propanol 335.53
    1-methoxy-2-propyl acetate 371.43
    2-(2-methoxypropoxy) propanol 290.31
    mesitylene 190.02
    ε-caprolactone 485.67
    p-cymene 195.33
    epichlorohydrin 592.39
    1,1,1-trichloroethane 688.51
    2-aminoethanol 100.98
    morpholine-4-carbaldehyde 506.5
    sulfolane 414.98
    2,2,4-trimethylpentane 59.45
    2-methyltetrahydrofuran 460.79
    n-hexyl acetate 391.5
    isooctane 46.71
    2-(2-butoxyethoxy)ethanol 361.18
    sec-butyl acetate 298.32
    tert-butyl acetate 331.79
    decalin 102.52
    glycerin 107.08
    diglyme 656.61
    acrylic acid 195.71
    isopropyl myristate 189.39
    n-butyric acid 342.11
    acetyl acetate 310.27
    di(2-ethylhexyl) phthalate 167.53
    ethyl propionate 311.21
    nitromethane 412.63
    1,2-diethoxyethane 395.72
    benzonitrile 381.12
    trioctyl phosphate 128.1
    1-bromopropane 409.86
    gamma-valerolactone 586.2
    n-decanol 159.36
    triethyl phosphate 186.26
    4-methyl-2-pentanol 171.65
    propionitrile 263.52
    vinylene carbonate 445.67
    1,1,2-trichlorotrifluoroethane 445.75
    DMS 286.53
    cumene 223.22
    2-octanol 155.55
    2-hexanone 356.41
    octyl acetate 227.01
    limonene 234.42
    1,2-dimethoxyethane 581.9
    ethyl orthosilicate 188.69
    tributyl phosphate 166.0
    diacetone alcohol 269.99
    N,N-dimethylaniline 314.91
    acrylonitrile 280.27
    aniline 251.71
    1,3-propanediol 159.92
    bromobenzene 473.44
    dibromomethane 830.17
    1,1,2,2-tetrachloroethane 1083.17
    2-methyl-cyclohexyl acetate 307.19
    tetrabutyl urea 188.48
    diisobutyl methanol 176.72
    2-phenylethanol 299.11
    styrene 305.99
    dioctyl adipate 237.03
    dimethyl sulfate 213.52
    ethyl butyrate 354.48
    methyl lactate 156.57
    butyl lactate 214.47
    diethyl carbonate 269.03
    propanediol butyl ether 242.73
    triethyl orthoformate 266.68
    p-tert-butyltoluene 191.36
    methyl 4-tert-butylbenzoate 327.01
    morpholine 515.8
    tert-butylamine 231.83
    n-dodecanol 131.02
    dimethoxymethane 313.65
    ethylene carbonate 383.03
    cyrene 257.52
    2-ethoxyethyl acetate 322.92
    2-ethylhexyl acetate 375.89
    1,2,4-trichlorobenzene 465.02
    4-methylpyridine 509.26
    dibutyl ether 284.84
    2,6-dimethyl-4-heptanol 176.72
    DEF 366.17
    dimethyl isosorbide 445.66
    tetrachloroethylene 667.61
    eugenol 278.84
    triacetin 361.67
    span 80 270.22
    1,4-butanediol 105.15
    1,1-dichloroethane 666.3
    2-methyl-1-pentanol 256.75
    methyl formate 172.27
    2-methyl-1-butanol 230.81
    n-decane 68.96
    butyronitrile 317.18
    3,7-dimethyl-1-octanol 227.63
    1-chlorooctane 214.84
    1-chlorotetradecane 96.99
    n-nonane 66.99
    undecane 52.15
    tert-butylcyclohexane 98.99
    cyclooctane 65.74
    cyclopentanol 198.72
    tetrahydropyran 492.02
    tert-amyl methyl ether 305.37
    2,5,8-trioxanonane 416.16
    1-hexene 260.0
    2-isopropoxyethanol 296.68
    2,2,2-trifluoroethanol 135.91
    methyl butyrate 412.25

    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