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

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  • Identifiers

    CAS number
    5421-99-8

    Molecular formula
    C10H20O2

    SMILES
    CCCC1(OCC(CO1)(C)C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 61.24%
    Herbal 59.28%
    Woody 54.06%
    Mint 46.72%
    Green 46.62%
    Fresh 42.59%
    Sweet 42.56%
    Camphoreous 40.86%
    Earthy 35.56%
    Ethereal 34.18%

     

    Flavor
    Green 76.75%
    Earthy 54.78%
    Vegetable 39.27%
    Herbal 37.72%
    Sweet 28.93%
    Spicy 27.58%
    Raw 26.86%
    Potato 25.43%
    Nutty 25.3%
    Pepper 25.23%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    8.36 (weak base)

    Molecular weight
    172.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    183°C

    Flash point

    • 66.08 ˚C est.

  • Synonyms

    • 2,5,5-Trimethyl-2-propyl-1,3-dioxane
    • 5421-99-8
    • 2-Propyl-2,5,5-trimethyl-1,3-dioxane
    • 1,3-Dioxane, 2,5,5-trimethyl-2-propyl-
    • FS4YB3D9MV
    • m-Dioxane, 2,5,5-trimethyl-2-propyl-
    • NSC 6564
    • NSC-6564
    • EINECS 226-544-0
    • UNII-FS4YB3D9MV
    • Methylpropyl ketone, 2,2-dimethyl-1,3-propanediol ketal
    • DTXSID0063862
    • RefChem:82658
    • DTXCID6041638
    • m-Dioxane, 2,5,5-trimethyl-2-propyl-(8CI)
    • 226-544-0
    • NSC6564
    • SCHEMBL14321148
    • m-Dioxane,5,5-trimethyl-2-propyl-
    • 2,5,5-trimethyl-2-propyl-[1,3]dioxane
    • NS00033001
    • Methylpropyl ketone,2-dimethyl-1,3-propanediol ketal
    • 5421-99-8

  • Applications

    2,5,5-Trimethyl-2-propyl-1,3-dioxane (CAS 5421-99-8) is used primarily in fragrance applications as an odorant with potential for use as a fixative in perfumery and personal care products. In household products, it can serve as a fragrance ingredient in cleaners, air fresheners, and surface-cleaning formulations. In industrial manufacturing, it is often evaluated as an intermediate in organic synthesis for specialty chemicals. In the polymer and plastics sector, it may be used as a processing aid or as an intermediate for fragrance-related additives in polymer formulations. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 873.08
    methanol 894.66
    isopropanol 962.86
    water 8.72
    ethyl acetate 946.33
    n-propanol 877.38
    acetone 876.53
    n-butanol 922.21
    acetonitrile 783.77
    DMF 977.91
    toluene 806.96
    isobutanol 931.45
    1,4-dioxane 1359.67
    methyl acetate 902.74
    THF 1435.98
    2-butanone 985.6
    n-pentanol 782.13
    sec-butanol 1114.91
    n-hexane 602.12
    ethylene glycol 188.08
    NMP 938.73
    cyclohexane 731.73
    DMSO 618.98
    n-butyl acetate 995.59
    n-octanol 827.1
    chloroform 4312.16
    n-propyl acetate 744.68
    acetic acid 1009.06
    dichloromethane 2341.8
    cyclohexanone 1614.5
    propylene glycol 362.22
    isopropyl acetate 794.67
    DMAc 1163.85
    2-ethoxyethanol 773.08
    isopentanol 980.49
    n-heptane 413.96
    ethyl formate 647.72
    1,2-dichloroethane 1136.06
    n-hexanol 1179.78
    2-methoxyethanol 901.12
    isobutyl acetate 667.61
    tetrachloromethane 1076.91
    n-pentyl acetate 750.89
    transcutol 1550.08
    n-heptanol 740.14
    ethylbenzene 635.79
    MIBK 650.0
    2-propoxyethanol 1073.09
    tert-butanol 1307.29
    MTBE 1377.87
    2-butoxyethanol 849.26
    propionic acid 870.86
    o-xylene 722.34
    formic acid 313.98
    diethyl ether 943.74
    m-xylene 655.04
    p-xylene 990.29
    chlorobenzene 881.83
    dimethyl carbonate 328.65
    n-octane 206.73
    formamide 286.51
    cyclopentanone 1137.28
    2-pentanone 819.84
    anisole 754.59
    cyclopentyl methyl ether 1060.27
    gamma-butyrolactone 1139.63
    1-methoxy-2-propanol 859.74
    pyridine 1055.92
    3-pentanone 750.06
    furfural 1102.19
    n-dodecane 163.16
    diethylene glycol 593.72
    diisopropyl ether 520.54
    tert-amyl alcohol 1376.61
    acetylacetone 756.89
    n-hexadecane 179.67
    acetophenone 753.79
    methyl propionate 684.22
    isopentyl acetate 1022.26
    trichloroethylene 2420.02
    n-nonanol 703.24
    cyclohexanol 1264.26
    benzyl alcohol 646.96
    2-ethylhexanol 860.8
    isooctanol 616.95
    dipropyl ether 763.44
    1,2-dichlorobenzene 907.91
    ethyl lactate 421.24
    propylene carbonate 1005.52
    n-methylformamide 504.53
    2-pentanol 874.87
    n-pentane 428.39
    1-propoxy-2-propanol 902.78
    1-methoxy-2-propyl acetate 782.21
    2-(2-methoxypropoxy) propanol 669.06
    mesitylene 525.15
    ε-caprolactone 1502.67
    p-cymene 494.19
    epichlorohydrin 1240.82
    1,1,1-trichloroethane 2043.88
    2-aminoethanol 384.43
    morpholine-4-carbaldehyde 1143.42
    sulfolane 1137.39
    2,2,4-trimethylpentane 310.32
    2-methyltetrahydrofuran 1421.67
    n-hexyl acetate 1144.92
    isooctane 206.55
    2-(2-butoxyethoxy)ethanol 797.02
    sec-butyl acetate 673.88
    tert-butyl acetate 847.59
    decalin 398.74
    glycerin 431.78
    diglyme 1377.89
    acrylic acid 673.76
    isopropyl myristate 512.49
    n-butyric acid 1186.8
    acetyl acetate 710.33
    di(2-ethylhexyl) phthalate 398.07
    ethyl propionate 667.46
    nitromethane 1069.7
    1,2-diethoxyethane 762.02
    benzonitrile 861.14
    trioctyl phosphate 359.04
    1-bromopropane 1092.12
    gamma-valerolactone 1538.85
    n-decanol 499.45
    triethyl phosphate 404.21
    4-methyl-2-pentanol 587.59
    propionitrile 807.4
    vinylene carbonate 936.67
    1,1,2-trichlorotrifluoroethane 1213.13
    DMS 634.29
    cumene 537.62
    2-octanol 596.64
    2-hexanone 799.18
    octyl acetate 621.65
    limonene 717.5
    1,2-dimethoxyethane 1326.29
    ethyl orthosilicate 424.19
    tributyl phosphate 423.49
    diacetone alcohol 739.11
    N,N-dimethylaniline 616.41
    acrylonitrile 759.73
    aniline 714.92
    1,3-propanediol 578.41
    bromobenzene 997.24
    dibromomethane 1870.06
    1,1,2,2-tetrachloroethane 2528.97
    2-methyl-cyclohexyl acetate 712.02
    tetrabutyl urea 452.28
    diisobutyl methanol 485.15
    2-phenylethanol 704.2
    styrene 652.91
    dioctyl adipate 586.32
    dimethyl sulfate 465.62
    ethyl butyrate 708.57
    methyl lactate 410.98
    butyl lactate 585.55
    diethyl carbonate 530.24
    propanediol butyl ether 750.42
    triethyl orthoformate 606.04
    p-tert-butyltoluene 495.66
    methyl 4-tert-butylbenzoate 743.52
    morpholine 1375.29
    tert-butylamine 1104.25
    n-dodecanol 397.01
    dimethoxymethane 662.95
    ethylene carbonate 841.17
    cyrene 535.74
    2-ethoxyethyl acetate 655.66
    2-ethylhexyl acetate 892.47
    1,2,4-trichlorobenzene 1053.13
    4-methylpyridine 1315.24
    dibutyl ether 837.23
    2,6-dimethyl-4-heptanol 485.15
    DEF 917.83
    dimethyl isosorbide 935.65
    tetrachloroethylene 1720.5
    eugenol 573.51
    triacetin 881.41
    span 80 710.82
    1,4-butanediol 324.08
    1,1-dichloroethane 1716.64
    2-methyl-1-pentanol 830.24
    methyl formate 459.25
    2-methyl-1-butanol 976.02
    n-decane 274.37
    butyronitrile 961.0
    3,7-dimethyl-1-octanol 765.89
    1-chlorooctane 647.74
    1-chlorotetradecane 290.38
    n-nonane 295.16
    undecane 198.46
    tert-butylcyclohexane 408.79
    cyclooctane 320.12
    cyclopentanol 991.02
    tetrahydropyran 1570.78
    tert-amyl methyl ether 1122.76
    2,5,8-trioxanonane 847.9
    1-hexene 993.06
    2-isopropoxyethanol 687.33
    2,2,2-trifluoroethanol 426.25
    methyl butyrate 903.2

    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