4,4,6-Trimethyl-1,3-dioxane

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  • Identifiers

    CAS number
    1123-07-5

    Molecular formula
    C7H14O2

    SMILES
    CC1CC(OCO1)(C)C

    Safety labels

  • Odor profile

    Fragrance
    Herbal 74.71%
    Green 67.82%
    Mint 61.16%
    Camphoreous 51.15%
    Woody 51.02%
    Fresh 48.1%
    Spicy 44.4%
    Fruity 41.82%
    Cooling 39.81%
    Ethereal 38.35%

     

    Flavor
    Green 75.7%
    Earthy 56.09%
    Vegetable 46.7%
    Herbal 33.79%
    Raw 31.92%
    Potato 30.75%
    Pepper 26.04%
    Earth 25.91%
    Musty 25.52%
    Sweet 25.03%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    7.6 (neutral)

    Molecular weight
    130.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    149°C

    Flash point

    • 26.14 ˚C est.

  • Synonyms

    • 4,4,6-Trimethyl-1,3-dioxane
    • 1123-07-5
    • m-Dioxane, 4,4,6-trimethyl-
    • 1,3-Dioxane,4,4,6-trimethyl-
    • NSC48580
    • 1, 4,4,6-trimethyl-
    • 4,6-Trimethyl-1,3-dioxane
    • SCHEMBL1937651
    • SCHEMBL5270532
    • 4,4,6-trimethyl-1,3-dioxan
    • DTXSID201337880
    • NSC 48580
    • NSC-48580
    • Formaldehyde,1,3-trimethyltrimethylene acetal
    • 1123-07-5

  • Applications

    4,4,6-Trimethyl-1,3-dioxane is typically used as an organic intermediate and specialty solvent in chemical synthesis; it may serve as a building block for fragrance compounds and perfumery ingredients, contributing to odor profiles as an odorant or potential fixative; it can be evaluated for use in cosmetics and personal care formulations as a fragrance component, and in household products where fragrance performance is relevant; in industrial manufacturing it can act as a processing aid or solvent for coatings, inks, and adhesives; in polymers and plastics processing it may function as an additive or precursor to modify properties; and it may appear in cleaning formulations as a low-polarity solvent option, all subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 870.98
    methanol 995.94
    isopropanol 648.38
    water 38.68
    ethyl acetate 514.35
    n-propanol 635.21
    acetone 450.6
    n-butanol 539.83
    acetonitrile 459.51
    DMF 386.37
    toluene 243.96
    isobutanol 394.47
    1,4-dioxane 759.17
    methyl acetate 484.67
    THF 823.17
    2-butanone 391.85
    n-pentanol 275.66
    sec-butanol 512.83
    n-hexane 116.46
    ethylene glycol 261.52
    NMP 507.81
    cyclohexane 184.58
    DMSO 302.52
    n-butyl acetate 251.78
    n-octanol 230.33
    chloroform 1497.09
    n-propyl acetate 174.95
    acetic acid 926.59
    dichloromethane 978.52
    cyclohexanone 531.85
    propylene glycol 327.95
    isopropyl acetate 249.89
    DMAc 431.03
    2-ethoxyethanol 364.06
    isopentanol 328.43
    n-heptane 93.07
    ethyl formate 279.21
    1,2-dichloroethane 442.88
    n-hexanol 469.68
    2-methoxyethanol 666.85
    isobutyl acetate 127.41
    tetrachloromethane 315.11
    n-pentyl acetate 185.19
    transcutol 1043.85
    n-heptanol 186.88
    ethylbenzene 91.24
    MIBK 158.79
    2-propoxyethanol 594.33
    tert-butanol 583.08
    MTBE 389.58
    2-butoxyethanol 271.34
    propionic acid 592.26
    o-xylene 160.15
    formic acid 422.98
    diethyl ether 513.74
    m-xylene 160.93
    p-xylene 130.02
    chlorobenzene 281.27
    dimethyl carbonate 131.05
    n-octane 35.94
    formamide 311.87
    cyclopentanone 476.86
    2-pentanone 303.32
    anisole 177.87
    cyclopentyl methyl ether 418.86
    gamma-butyrolactone 585.38
    1-methoxy-2-propanol 485.86
    pyridine 439.34
    3-pentanone 278.92
    furfural 458.7
    n-dodecane 31.24
    diethylene glycol 469.77
    diisopropyl ether 149.65
    tert-amyl alcohol 469.9
    acetylacetone 292.82
    n-hexadecane 34.15
    acetophenone 150.28
    methyl propionate 363.16
    isopentyl acetate 196.73
    trichloroethylene 734.83
    n-nonanol 198.0
    cyclohexanol 467.65
    benzyl alcohol 166.29
    2-ethylhexanol 214.61
    isooctanol 131.77
    dipropyl ether 238.63
    1,2-dichlorobenzene 231.87
    ethyl lactate 121.78
    propylene carbonate 346.66
    n-methylformamide 320.66
    2-pentanol 347.47
    n-pentane 131.67
    1-propoxy-2-propanol 383.41
    1-methoxy-2-propyl acetate 265.99
    2-(2-methoxypropoxy) propanol 264.73
    mesitylene 98.28
    ε-caprolactone 521.67
    p-cymene 91.71
    epichlorohydrin 515.86
    1,1,1-trichloroethane 566.29
    2-aminoethanol 433.36
    morpholine-4-carbaldehyde 544.26
    sulfolane 476.01
    2,2,4-trimethylpentane 58.77
    2-methyltetrahydrofuran 657.37
    n-hexyl acetate 317.6
    isooctane 36.33
    2-(2-butoxyethoxy)ethanol 364.98
    sec-butyl acetate 140.16
    tert-butyl acetate 227.15
    decalin 57.08
    glycerin 370.7
    diglyme 530.33
    acrylic acid 468.33
    isopropyl myristate 128.03
    n-butyric acid 559.74
    acetyl acetate 352.55
    di(2-ethylhexyl) phthalate 111.26
    ethyl propionate 176.47
    nitromethane 675.7
    1,2-diethoxyethane 316.73
    benzonitrile 202.42
    trioctyl phosphate 83.18
    1-bromopropane 378.58
    gamma-valerolactone 615.61
    n-decanol 143.52
    triethyl phosphate 99.88
    4-methyl-2-pentanol 160.72
    propionitrile 353.5
    vinylene carbonate 313.09
    1,1,2-trichlorotrifluoroethane 493.13
    DMS 209.16
    cumene 75.6
    2-octanol 135.37
    2-hexanone 171.24
    octyl acetate 171.28
    limonene 143.44
    1,2-dimethoxyethane 394.3
    ethyl orthosilicate 104.88
    tributyl phosphate 105.71
    diacetone alcohol 251.49
    N,N-dimethylaniline 125.51
    acrylonitrile 338.18
    aniline 321.55
    1,3-propanediol 460.71
    bromobenzene 274.99
    dibromomethane 740.67
    1,1,2,2-tetrachloroethane 641.28
    2-methyl-cyclohexyl acetate 157.06
    tetrabutyl urea 114.94
    diisobutyl methanol 104.53
    2-phenylethanol 211.89
    styrene 107.82
    dioctyl adipate 156.23
    dimethyl sulfate 174.98
    ethyl butyrate 172.12
    methyl lactate 196.39
    butyl lactate 148.5
    diethyl carbonate 125.75
    propanediol butyl ether 256.22
    triethyl orthoformate 142.23
    p-tert-butyltoluene 96.42
    methyl 4-tert-butylbenzoate 191.91
    morpholine 800.01
    tert-butylamine 397.15
    n-dodecanol 109.69
    dimethoxymethane 313.89
    ethylene carbonate 285.84
    cyrene 172.02
    2-ethoxyethyl acetate 247.24
    2-ethylhexyl acetate 179.38
    1,2,4-trichlorobenzene 283.91
    4-methylpyridine 391.93
    dibutyl ether 201.51
    2,6-dimethyl-4-heptanol 104.53
    DEF 325.3
    dimethyl isosorbide 333.41
    tetrachloroethylene 474.52
    eugenol 168.33
    triacetin 279.57
    span 80 255.23
    1,4-butanediol 173.57
    1,1-dichloroethane 586.83
    2-methyl-1-pentanol 198.88
    methyl formate 242.67
    2-methyl-1-butanol 348.51
    n-decane 51.21
    butyronitrile 334.48
    3,7-dimethyl-1-octanol 190.68
    1-chlorooctane 146.07
    1-chlorotetradecane 64.96
    n-nonane 53.64
    undecane 38.12
    tert-butylcyclohexane 57.67
    cyclooctane 62.43
    cyclopentanol 468.04
    tetrahydropyran 688.51
    tert-amyl methyl ether 311.37
    2,5,8-trioxanonane 378.23
    1-hexene 200.82
    2-isopropoxyethanol 241.95
    2,2,2-trifluoroethanol 355.07
    methyl butyrate 196.4

    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