2,4,6-Triisobutyl-1,3,5-trioxane

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  • Identifiers

    CAS number
    68165-40-2

    Molecular formula
    C15H30O3

    SMILES
    CC(C)CC1OC(OC(O1)CC(C)C)CC(C)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sweet 74.04%
    Floral 60.29%
    Creamy 47.85%
    Cocoa 45.49%
    Fruity 44.38%
    Chocolate 41.63%
    Vanilla 37.69%
    Green 35.95%
    Herbal 33.19%
    Milky 30.59%

     

    Flavor
    Green 59.17%
    Tropical 28.87%
    Metallic 26.37%
    Earthy 26.35%
    Vegetable 25.12%
    Tomato leaf 22.7%
    Green pepper 22.14%
    Pepper 22.01%
    Yeasty 21.93%
    Carrot 21.76%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    5.1

    pKa est.
    6.94 (neutral)

    Molecular weight
    258.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    276°C

    Flash point

    • 91.17 ˚C est.

  • Synonyms

    • 2,4,6-Triisobutyl-1,3,5-trioxane
    • 68165-40-2
    • 1,3,5-Triisobutyl-2,4,6-trioxane
    • BRN 0119985
    • s-Trioxane, 2,4,6-triisobutyl-
    • EINECS 269-012-3
    • 4KW7X7XVE1
    • 2,4,6-tris(2-methylpropyl)-1,3,5-trioxane
    • 1,3,5-Trioxane, 2,4,6-tris(2-methylpropyl)-
    • 5-19-09-00121 (Beilstein Handbook Reference)
    • 1,3,5-TRIOXANE, 2,4,6-TRIS(2-METHYLPROPYL)-, (2.ALPHA.,4.ALPHA.,6.ALPHA.)-
    • UNII-4KW7X7XVE1
    • SCHEMBL6810438
    • DTXSID00218345
    • NS00036459
    • 2,4,6-Tri-isobutyl-[1,3,5]trioxane, stereoisomer 1
    • 1,3,5-TRIOXANE, 2,4,6-TRIS(2-METHYLPROPYL)-, (2ALPHA,4ALPHA,6ALPHA)-
    • 269-012-3

  • Applications

    2,4,6-Triisobutyl-1,3,5-trioxane (CAS 68165-40-2) is used primarily as a specialty intermediate and a controlled aldehyde source in industrial production. It serves as a building block for specialty polymers and resins; under acidic conditions it can function as a controlled-formaldehyde donor or a crosslinking agent in coatings, adhesives, and composite materials. It also acts as a precursor to higher-molecular-weight materials in research and development settings, enabling synthesis routes for advanced materials. In formulation work, it may be evaluated as a processing aid or reactive filler in polymer coating or adhesive systems, subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 716.93
    methanol 530.73
    isopropanol 781.72
    water 5.08
    ethyl acetate 996.02
    n-propanol 738.05
    acetone 1185.31
    n-butanol 739.11
    acetonitrile 479.75
    DMF 1075.86
    toluene 822.99
    isobutanol 736.66
    1,4-dioxane 1589.8
    methyl acetate 898.01
    THF 2994.02
    2-butanone 975.47
    n-pentanol 561.9
    sec-butanol 863.01
    n-hexane 633.3
    ethylene glycol 161.77
    NMP 2332.79
    cyclohexane 1377.89
    DMSO 1118.41
    n-butyl acetate 1365.09
    n-octanol 869.1
    chloroform 5238.26
    n-propyl acetate 835.98
    acetic acid 1769.53
    dichloromethane 3451.69
    cyclohexanone 2585.04
    propylene glycol 373.89
    isopropyl acetate 835.05
    DMAc 1257.38
    2-ethoxyethanol 476.64
    isopentanol 704.29
    n-heptane 621.85
    ethyl formate 656.18
    1,2-dichloroethane 1949.72
    n-hexanol 1000.21
    2-methoxyethanol 731.46
    isobutyl acetate 769.1
    tetrachloromethane 1209.08
    n-pentyl acetate 1151.24
    transcutol 1607.54
    n-heptanol 699.29
    ethylbenzene 597.32
    MIBK 620.79
    2-propoxyethanol 929.45
    tert-butanol 1069.71
    MTBE 919.74
    2-butoxyethanol 814.79
    propionic acid 1249.88
    o-xylene 689.57
    formic acid 362.83
    diethyl ether 702.18
    m-xylene 632.51
    p-xylene 1033.68
    chlorobenzene 1510.31
    dimethyl carbonate 448.49
    n-octane 289.37
    formamide 330.52
    cyclopentanone 2653.46
    2-pentanone 875.3
    anisole 631.97
    cyclopentyl methyl ether 1562.99
    gamma-butyrolactone 2859.56
    1-methoxy-2-propanol 751.47
    pyridine 1516.55
    3-pentanone 879.23
    furfural 1746.0
    n-dodecane 221.54
    diethylene glycol 506.5
    diisopropyl ether 460.42
    tert-amyl alcohol 1033.63
    acetylacetone 1088.05
    n-hexadecane 250.93
    acetophenone 792.44
    methyl propionate 864.01
    isopentyl acetate 1341.0
    trichloroethylene 3631.16
    n-nonanol 812.49
    cyclohexanol 1733.66
    benzyl alcohol 589.67
    2-ethylhexanol 911.4
    isooctanol 618.77
    dipropyl ether 887.72
    1,2-dichlorobenzene 1443.88
    ethyl lactate 501.04
    propylene carbonate 2099.22
    n-methylformamide 516.59
    2-pentanol 707.25
    n-pentane 436.52
    1-propoxy-2-propanol 1001.87
    1-methoxy-2-propyl acetate 1021.32
    2-(2-methoxypropoxy) propanol 798.41
    mesitylene 512.82
    ε-caprolactone 2343.95
    p-cymene 596.74
    epichlorohydrin 2018.3
    1,1,1-trichloroethane 2880.01
    2-aminoethanol 347.41
    morpholine-4-carbaldehyde 1434.41
    sulfolane 3376.28
    2,2,4-trimethylpentane 336.38
    2-methyltetrahydrofuran 2263.17
    n-hexyl acetate 1716.3
    isooctane 204.46
    2-(2-butoxyethoxy)ethanol 959.84
    sec-butyl acetate 687.52
    tert-butyl acetate 952.83
    decalin 559.54
    glycerin 429.15
    diglyme 1384.88
    acrylic acid 1025.58
    isopropyl myristate 782.3
    n-butyric acid 1647.76
    acetyl acetate 1005.54
    di(2-ethylhexyl) phthalate 638.41
    ethyl propionate 782.65
    nitromethane 1348.18
    1,2-diethoxyethane 863.38
    benzonitrile 901.35
    trioctyl phosphate 569.94
    1-bromopropane 1422.61
    gamma-valerolactone 2388.88
    n-decanol 620.44
    triethyl phosphate 594.89
    4-methyl-2-pentanol 478.03
    propionitrile 569.54
    vinylene carbonate 1565.72
    1,1,2-trichlorotrifluoroethane 1703.91
    DMS 1007.56
    cumene 513.22
    2-octanol 660.83
    2-hexanone 808.7
    octyl acetate 972.84
    limonene 957.33
    1,2-dimethoxyethane 879.11
    ethyl orthosilicate 569.29
    tributyl phosphate 684.46
    diacetone alcohol 855.55
    N,N-dimethylaniline 551.68
    acrylonitrile 582.08
    aniline 807.48
    1,3-propanediol 515.39
    bromobenzene 1754.65
    dibromomethane 2971.02
    1,1,2,2-tetrachloroethane 3658.11
    2-methyl-cyclohexyl acetate 1087.69
    tetrabutyl urea 760.59
    diisobutyl methanol 610.79
    2-phenylethanol 763.76
    styrene 662.05
    dioctyl adipate 994.46
    dimethyl sulfate 735.43
    ethyl butyrate 956.06
    methyl lactate 537.87
    butyl lactate 909.2
    diethyl carbonate 720.69
    propanediol butyl ether 873.88
    triethyl orthoformate 791.88
    p-tert-butyltoluene 590.02
    methyl 4-tert-butylbenzoate 1001.37
    morpholine 1620.28
    tert-butylamine 858.0
    n-dodecanol 510.36
    dimethoxymethane 701.74
    ethylene carbonate 1467.24
    cyrene 742.59
    2-ethoxyethyl acetate 988.07
    2-ethylhexyl acetate 1190.84
    1,2,4-trichlorobenzene 1751.67
    4-methylpyridine 1451.73
    dibutyl ether 1069.14
    2,6-dimethyl-4-heptanol 610.79
    DEF 943.97
    dimethyl isosorbide 1409.89
    tetrachloroethylene 2383.96
    eugenol 768.61
    triacetin 1304.29
    span 80 1125.39
    1,4-butanediol 264.91
    1,1-dichloroethane 2233.37
    2-methyl-1-pentanol 598.06
    methyl formate 503.7
    2-methyl-1-butanol 728.2
    n-decane 369.4
    butyronitrile 671.15
    3,7-dimethyl-1-octanol 802.12
    1-chlorooctane 910.82
    1-chlorotetradecane 434.83
    n-nonane 390.7
    undecane 271.3
    tert-butylcyclohexane 473.8
    cyclooctane 509.05
    cyclopentanol 1670.92
    tetrahydropyran 2104.24
    tert-amyl methyl ether 831.47
    2,5,8-trioxanonane 1043.91
    1-hexene 838.19
    2-isopropoxyethanol 470.59
    2,2,2-trifluoroethanol 769.46
    methyl butyrate 989.13

    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