1,3-Dioxane, 5-methyl-2-(2-methylpropyl)-, cis-

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  • Identifiers

    CAS number
    166301-22-0

    Molecular formula
    C9H18O2

    SMILES
    CC1COC(OC1)CC(C)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 60.47%
    Green 55.09%
    Sweet 52.57%
    Ethereal 41.14%
    Herbal 39.56%
    Fermented 37.17%
    Cocoa 35.68%
    Floral 35.57%
    Fresh 35.28%
    Creamy 29.7%

     

    Flavor
    Green 57.92%
    Earthy 31.28%
    Tropical 31.27%
    Vegetable 30.16%
    Minty 27.85%
    Herbal 27.36%
    Metallic 26.06%
    Roasted 24.59%
    Musty 24.37%
    Pepper 23.1%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    7.56 (neutral)

    Molecular weight
    158.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    186°C

    Flash point

    • 58.83 ˚C est.

  • Synonyms

    • 166301-22-0
    • 1,3-Dioxane, 5-methyl-2-(2-methylpropyl)-, cis-
    • 166301-21-9
    • 5-methyl-2-(2-methylpropyl)-1,3-dioxane
    • 1,3-DIOXANE, 5-METHYL-2-(2-METHYLPROPYL)-, TRANS-
    • 2-isobutyl-5-methyl-1,3-dioxane
    • SCHEMBL1396798
    • DTXSID50888759
    • DTXSID90888758
    • MBEPJPZPFKXSPV-DTORHVGOSA-N
    • (2R,5R)-5-METHYL-2-(2-METHYLPROPYL)-1,3-DIOXANE
    • 183158-70-5
    • NS00020269
    • EC 426-130-1
    • (2s,5s)-5-Methyl-2-(2-methylpropyl)-1,3-dioxane
    • 166301-21-9

  • Applications

    The compound is primarily used as an intermediate in organic synthesis and can serve as a solvent or processing aid in various industrial manufacturing steps. It is commonly evaluated for applications in perfumery and cosmetics as a fragrance-related intermediate, and may find use in household cleaners as a solvent component. In coatings and inks, it functions as a solvent or formulation aid, while in polymers and plastics it can act as a processing aid or reactive intermediate during polymer fabrication. These uses are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 802.45
    methanol 723.88
    isopropanol 879.63
    water 5.74
    ethyl acetate 579.47
    n-propanol 768.41
    acetone 764.78
    n-butanol 790.16
    acetonitrile 600.33
    DMF 582.49
    toluene 369.8
    isobutanol 746.83
    1,4-dioxane 984.62
    methyl acetate 510.6
    THF 1236.77
    2-butanone 593.37
    n-pentanol 570.94
    sec-butanol 864.16
    n-hexane 310.83
    ethylene glycol 193.9
    NMP 640.26
    cyclohexane 484.5
    DMSO 548.02
    n-butyl acetate 734.39
    n-octanol 527.67
    chloroform 3479.31
    n-propyl acetate 432.2
    acetic acid 1442.34
    dichloromethane 1789.14
    cyclohexanone 1069.87
    propylene glycol 370.6
    isopropyl acetate 440.23
    DMAc 521.04
    2-ethoxyethanol 535.86
    isopentanol 755.69
    n-heptane 239.73
    ethyl formate 452.97
    1,2-dichloroethane 887.66
    n-hexanol 854.88
    2-methoxyethanol 702.07
    isobutyl acetate 377.73
    tetrachloromethane 701.6
    n-pentyl acetate 473.66
    transcutol 1344.2
    n-heptanol 493.02
    ethylbenzene 257.19
    MIBK 381.34
    2-propoxyethanol 739.83
    tert-butanol 1122.24
    MTBE 816.41
    2-butoxyethanol 594.86
    propionic acid 866.12
    o-xylene 291.31
    formic acid 340.45
    diethyl ether 546.31
    m-xylene 285.33
    p-xylene 425.99
    chlorobenzene 649.1
    dimethyl carbonate 174.59
    n-octane 104.45
    formamide 265.18
    cyclopentanone 953.14
    2-pentanone 507.8
    anisole 377.28
    cyclopentyl methyl ether 662.22
    gamma-butyrolactone 1025.32
    1-methoxy-2-propanol 611.13
    pyridine 817.84
    3-pentanone 387.45
    furfural 921.94
    n-dodecane 86.93
    diethylene glycol 472.37
    diisopropyl ether 272.25
    tert-amyl alcohol 980.86
    acetylacetone 485.01
    n-hexadecane 95.64
    acetophenone 391.09
    methyl propionate 370.77
    isopentyl acetate 678.67
    trichloroethylene 1976.84
    n-nonanol 452.5
    cyclohexanol 994.55
    benzyl alcohol 397.86
    2-ethylhexanol 573.97
    isooctanol 414.99
    dipropyl ether 488.13
    1,2-dichlorobenzene 615.16
    ethyl lactate 278.75
    propylene carbonate 802.54
    n-methylformamide 343.18
    2-pentanol 664.81
    n-pentane 238.71
    1-propoxy-2-propanol 679.87
    1-methoxy-2-propyl acetate 475.54
    2-(2-methoxypropoxy) propanol 454.12
    mesitylene 227.65
    ε-caprolactone 932.33
    p-cymene 259.84
    epichlorohydrin 976.1
    1,1,1-trichloroethane 1474.62
    2-aminoethanol 377.71
    morpholine-4-carbaldehyde 668.02
    sulfolane 1006.79
    2,2,4-trimethylpentane 165.69
    2-methyltetrahydrofuran 1002.53
    n-hexyl acetate 723.65
    isooctane 118.43
    2-(2-butoxyethoxy)ethanol 602.49
    sec-butyl acetate 347.78
    tert-butyl acetate 475.6
    decalin 196.06
    glycerin 436.33
    diglyme 927.88
    acrylic acid 727.49
    isopropyl myristate 303.15
    n-butyric acid 1275.02
    acetyl acetate 498.57
    di(2-ethylhexyl) phthalate 265.24
    ethyl propionate 342.64
    nitromethane 997.61
    1,2-diethoxyethane 485.02
    benzonitrile 613.47
    trioctyl phosphate 223.31
    1-bromopropane 719.36
    gamma-valerolactone 1055.48
    n-decanol 335.2
    triethyl phosphate 243.34
    4-methyl-2-pentanol 384.68
    propionitrile 582.5
    vinylene carbonate 718.4
    1,1,2-trichlorotrifluoroethane 1066.49
    DMS 378.42
    cumene 228.84
    2-octanol 383.14
    2-hexanone 488.09
    octyl acetate 381.76
    limonene 392.53
    1,2-dimethoxyethane 814.7
    ethyl orthosilicate 254.02
    tributyl phosphate 278.42
    diacetone alcohol 510.78
    N,N-dimethylaniline 283.95
    acrylonitrile 587.88
    aniline 482.28
    1,3-propanediol 583.15
    bromobenzene 669.32
    dibromomethane 1431.42
    1,1,2,2-tetrachloroethane 1913.15
    2-methyl-cyclohexyl acetate 452.63
    tetrabutyl urea 290.93
    diisobutyl methanol 354.16
    2-phenylethanol 455.9
    styrene 295.3
    dioctyl adipate 388.17
    dimethyl sulfate 282.0
    ethyl butyrate 430.95
    methyl lactate 289.94
    butyl lactate 409.12
    diethyl carbonate 332.99
    propanediol butyl ether 577.09
    triethyl orthoformate 379.88
    p-tert-butyltoluene 249.13
    methyl 4-tert-butylbenzoate 446.6
    morpholine 991.25
    tert-butylamine 836.83
    n-dodecanol 259.31
    dimethoxymethane 353.67
    ethylene carbonate 628.31
    cyrene 354.91
    2-ethoxyethyl acetate 425.15
    2-ethylhexyl acetate 532.92
    1,2,4-trichlorobenzene 745.87
    4-methylpyridine 783.23
    dibutyl ether 498.63
    2,6-dimethyl-4-heptanol 354.16
    DEF 475.94
    dimethyl isosorbide 614.32
    tetrachloroethylene 1337.12
    eugenol 393.32
    triacetin 572.06
    span 80 526.0
    1,4-butanediol 283.39
    1,1-dichloroethane 1268.98
    2-methyl-1-pentanol 524.59
    methyl formate 309.81
    2-methyl-1-butanol 701.57
    n-decane 142.7
    butyronitrile 727.14
    3,7-dimethyl-1-octanol 512.02
    1-chlorooctane 390.11
    1-chlorotetradecane 170.05
    n-nonane 146.62
    undecane 106.35
    tert-butylcyclohexane 198.05
    cyclooctane 165.34
    cyclopentanol 887.03
    tetrahydropyran 1122.05
    tert-amyl methyl ether 565.8
    2,5,8-trioxanonane 615.14
    1-hexene 561.78
    2-isopropoxyethanol 436.12
    2,2,2-trifluoroethanol 470.75
    methyl butyrate 485.98

    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