4,4,6-Trimethyl-2-(2-phenylethyl)-1,3-dioxane

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  • Identifiers

    CAS number
    5445-65-8

    Molecular formula
    C15H22O2

    SMILES
    CC1CC(OC(O1)CCC2=CC=CC=C2)(C)C

  • Odor profile

    Fragrance
    Green 89.26%
    Floral 79.32%
    Herbal 67.19%
    Fresh 48.45%
    Rose 43.74%
    Leafy 38.87%
    Cortex 35.82%
    Hyacinth 35.69%
    Muguet 34.0%
    Geranium 33.56%

     

    Flavor
    Green 76.05%
    Earthy 44.96%
    Floral 42.72%
    Sweet 35.54%
    Herbal 34.5%
    Spicy 31.92%
    Bitter 31.65%
    Metallic 29.04%
    Woody 28.35%
    Tropical 27.48%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    7.99 (neutral)

    Molecular weight
    234.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    291°C

    Flash point

    • 119.91 ˚C est.

  • Synonyms

    • 5445-65-8
    • 4,4,6-trimethyl-2-(2-phenylethyl)-1,3-dioxane
    • NSC22110
    • DTXSID20281612
    • NSC-22110

  • Applications

    4,4,6-Trimethyl-2-(2-phenylethyl)-1,3-dioxane (CAS 5445-65-8) is typically used as a fragrance ingredient and intermediate in fragrance chemistry. In perfumery and cosmetics, it may serve as an aroma compound contributing floral or woody notes, commonly incorporated into fragrance formulations for personal care products such as perfumes, lotions, and creams, subject to regulatory limits. In household products, it can be employed as a scent additive for air fresheners, cleaners, and detergents. In industrial manufacturing, it may be evaluated as an intermediate for the synthesis of related aroma chemicals or as a processing aid in niche formulations, again subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 683.37
    methanol 621.27
    isopropanol 471.19
    water 1.91
    ethyl acetate 1027.68
    n-propanol 598.34
    acetone 928.4
    n-butanol 616.34
    acetonitrile 525.35
    DMF 768.75
    toluene 564.73
    isobutanol 473.61
    1,4-dioxane 1364.24
    methyl acetate 827.13
    THF 1471.4
    2-butanone 814.46
    n-pentanol 434.74
    sec-butanol 445.62
    n-hexane 248.83
    ethylene glycol 123.28
    NMP 817.21
    cyclohexane 314.51
    DMSO 750.25
    n-butyl acetate 707.98
    n-octanol 254.91
    chloroform 2434.02
    n-propyl acetate 480.65
    acetic acid 732.35
    dichloromethane 2062.31
    cyclohexanone 1117.74
    propylene glycol 167.21
    isopropyl acetate 689.09
    DMAc 1111.33
    2-ethoxyethanol 516.68
    isopentanol 595.38
    n-heptane 132.15
    ethyl formate 375.03
    1,2-dichloroethane 1436.39
    n-hexanol 663.23
    2-methoxyethanol 714.01
    isobutyl acetate 417.28
    tetrachloromethane 338.06
    n-pentyl acetate 378.66
    transcutol 1991.32
    n-heptanol 220.6
    ethylbenzene 239.61
    MIBK 510.58
    2-propoxyethanol 897.26
    tert-butanol 586.02
    MTBE 978.2
    2-butoxyethanol 373.62
    propionic acid 529.1
    o-xylene 319.4
    formic acid 219.14
    diethyl ether 1281.97
    m-xylene 380.9
    p-xylene 304.01
    chlorobenzene 659.19
    dimethyl carbonate 351.06
    n-octane 50.18
    formamide 234.23
    cyclopentanone 959.81
    2-pentanone 731.57
    anisole 404.43
    cyclopentyl methyl ether 1059.63
    gamma-butyrolactone 1014.05
    1-methoxy-2-propanol 585.84
    pyridine 738.32
    3-pentanone 755.15
    furfural 697.03
    n-dodecane 38.55
    diethylene glycol 508.0
    diisopropyl ether 429.32
    tert-amyl alcohol 493.17
    acetylacetone 765.07
    n-hexadecane 45.34
    acetophenone 357.21
    methyl propionate 756.92
    isopentyl acetate 636.43
    trichloroethylene 1829.7
    n-nonanol 232.68
    cyclohexanol 637.97
    benzyl alcohol 299.41
    2-ethylhexanol 406.0
    isooctanol 189.18
    dipropyl ether 609.7
    1,2-dichlorobenzene 526.57
    ethyl lactate 203.47
    propylene carbonate 562.28
    n-methylformamide 368.81
    2-pentanol 461.45
    n-pentane 195.48
    1-propoxy-2-propanol 584.88
    1-methoxy-2-propyl acetate 677.34
    2-(2-methoxypropoxy) propanol 417.8
    mesitylene 249.49
    ε-caprolactone 991.82
    p-cymene 170.56
    epichlorohydrin 1298.96
    1,1,1-trichloroethane 1196.8
    2-aminoethanol 263.01
    morpholine-4-carbaldehyde 894.24
    sulfolane 901.84
    2,2,4-trimethylpentane 102.34
    2-methyltetrahydrofuran 1267.49
    n-hexyl acetate 583.81
    isooctane 76.07
    2-(2-butoxyethoxy)ethanol 570.83
    sec-butyl acetate 422.06
    tert-butyl acetate 686.0
    decalin 141.85
    glycerin 241.3
    diglyme 980.19
    acrylic acid 386.95
    isopropyl myristate 223.32
    n-butyric acid 738.11
    acetyl acetate 618.55
    di(2-ethylhexyl) phthalate 188.81
    ethyl propionate 465.82
    nitromethane 929.17
    1,2-diethoxyethane 816.2
    benzonitrile 377.24
    trioctyl phosphate 132.36
    1-bromopropane 976.26
    gamma-valerolactone 1149.3
    n-decanol 168.82
    triethyl phosphate 216.43
    4-methyl-2-pentanol 296.52
    propionitrile 464.31
    vinylene carbonate 523.39
    1,1,2-trichlorotrifluoroethane 740.27
    DMS 499.29
    cumene 189.46
    2-octanol 151.5
    2-hexanone 476.19
    octyl acetate 268.88
    limonene 292.82
    1,2-dimethoxyethane 856.11
    ethyl orthosilicate 227.9
    tributyl phosphate 208.02
    diacetone alcohol 473.58
    N,N-dimethylaniline 282.5
    acrylonitrile 428.62
    aniline 492.74
    1,3-propanediol 386.2
    bromobenzene 718.1
    dibromomethane 1479.67
    1,1,2,2-tetrachloroethane 1710.51
    2-methyl-cyclohexyl acetate 360.37
    tetrabutyl urea 230.94
    diisobutyl methanol 184.9
    2-phenylethanol 361.4
    styrene 299.39
    dioctyl adipate 282.96
    dimethyl sulfate 454.65
    ethyl butyrate 423.99
    methyl lactate 264.23
    butyl lactate 258.64
    diethyl carbonate 286.14
    propanediol butyl ether 305.02
    triethyl orthoformate 322.65
    p-tert-butyltoluene 165.88
    methyl 4-tert-butylbenzoate 330.28
    morpholine 1313.97
    tert-butylamine 437.38
    n-dodecanol 132.09
    dimethoxymethane 799.94
    ethylene carbonate 531.99
    cyrene 293.18
    2-ethoxyethyl acetate 533.86
    2-ethylhexyl acetate 550.42
    1,2,4-trichlorobenzene 574.0
    4-methylpyridine 772.99
    dibutyl ether 490.55
    2,6-dimethyl-4-heptanol 184.9
    DEF 795.05
    dimethyl isosorbide 570.63
    tetrachloroethylene 1025.99
    eugenol 267.69
    triacetin 521.94
    span 80 337.57
    1,4-butanediol 174.63
    1,1-dichloroethane 1238.36
    2-methyl-1-pentanol 411.27
    methyl formate 318.31
    2-methyl-1-butanol 542.72
    n-decane 72.04
    butyronitrile 495.54
    3,7-dimethyl-1-octanol 275.33
    1-chlorooctane 257.87
    1-chlorotetradecane 100.07
    n-nonane 74.16
    undecane 50.74
    tert-butylcyclohexane 128.85
    cyclooctane 119.25
    cyclopentanol 497.04
    tetrahydropyran 1479.73
    tert-amyl methyl ether 716.96
    2,5,8-trioxanonane 644.47
    1-hexene 524.22
    2-isopropoxyethanol 436.3
    2,2,2-trifluoroethanol 273.03
    methyl butyrate 515.36

    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