2-Methyl-1,3,6-trioxocane

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  • Identifiers

    CAS number
    2781-01-3

    Molecular formula
    C6H12O3

    SMILES
    CC1OCCOCCO1

    Safety labels

  • Odor profile

    Fragrance
    Sweet 79.54%
    Ethereal 79.39%
    Fruity 77.6%
    Green 59.14%
    Rummy 43.84%
    Solvent 41.88%
    Alcoholic 39.36%
    Fermented 39.27%
    Winey 35.22%
    Musty 34.52%

     

    Flavor
    Vegetable 45.94%
    Sweet 37.09%
    Caramel 34.72%
    Green 33.39%
    Nutty 30.35%
    Earthy 26.94%
    Roasted 25.85%
    Warm 24.03%
    Cauliflower 23.25%
    Musty 22.15%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    0.1

    pKa est.
    6.03 (neutral)

    Molecular weight
    132.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    164°C

    Flash point

    • 41.57 ˚C est.

  • Synonyms

    • 2-Methyl-1,3,6-trioxocane
    • 1,3,6-Trioxocane, 2-methyl-
    • 2781-01-3
    • 5YJ3611OQB
    • UNII-5YJ3611OQB
    • Acetaldehyde, cyclic oxydiethylene acetal
    • DTXSID20182130
    • RefChem:87962
    • DTXCID30104621
    • GIKNJVNWABGPEE-UHFFFAOYSA-N
    • SCHEMBL4872069
    • 2-Methyl-1,3,6-trioxocane #
    • Q27263056
    • 2781-01-3

  • Applications

    2-Methyl-1,3,6-trioxocane is primarily used as a reactive carbonate monomer and intermediate in polymer chemistry, enabling the synthesis of polycarbonate-type materials with tailored properties. It can function as a processing aid or reactive diluent in coatings, inks, and specialty formulations, facilitating curing and rheology control. As a cyclic carbonate, it also serves as a precursor in organic synthesis for a range of specialty chemicals used in industrial manufacturing. Additionally, it may be considered as a solvent or co-solvent in high-polarity formulations and has potential as an electrolyte component or additive in electrochemical applications, subject to formulation constraints and regulatory requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 145.3
    methanol 271.03
    isopropanol 87.41
    water 26.61
    ethyl acetate 160.36
    n-propanol 97.35
    acetone 193.04
    n-butanol 74.38
    acetonitrile 309.14
    DMF 317.9
    toluene 75.49
    isobutanol 65.31
    1,4-dioxane 308.34
    methyl acetate 165.78
    THF 321.37
    2-butanone 127.51
    n-pentanol 51.22
    sec-butanol 71.96
    n-hexane 19.19
    ethylene glycol 98.84
    NMP 405.79
    cyclohexane 55.93
    DMSO 554.03
    n-butyl acetate 77.56
    n-octanol 33.98
    chloroform 740.33
    n-propyl acetate 72.7
    acetic acid 514.73
    dichloromethane 822.82
    cyclohexanone 216.96
    propylene glycol 55.58
    isopropyl acetate 68.83
    DMAc 293.13
    2-ethoxyethanol 132.83
    isopentanol 52.68
    n-heptane 22.59
    ethyl formate 114.27
    1,2-dichloroethane 350.05
    n-hexanol 48.53
    2-methoxyethanol 245.48
    isobutyl acetate 42.11
    tetrachloromethane 153.06
    n-pentyl acetate 50.6
    transcutol 283.43
    n-heptanol 27.34
    ethylbenzene 33.25
    MIBK 42.02
    2-propoxyethanol 112.35
    tert-butanol 100.69
    MTBE 73.92
    2-butoxyethanol 58.63
    propionic acid 200.24
    o-xylene 58.71
    formic acid 326.61
    diethyl ether 127.53
    m-xylene 42.89
    p-xylene 51.23
    chlorobenzene 138.07
    dimethyl carbonate 53.61
    n-octane 8.66
    formamide 343.61
    cyclopentanone 265.74
    2-pentanone 81.9
    anisole 83.38
    cyclopentyl methyl ether 134.32
    gamma-butyrolactone 387.67
    1-methoxy-2-propanol 131.86
    pyridine 295.42
    3-pentanone 92.43
    furfural 401.07
    n-dodecane 7.49
    diethylene glycol 141.54
    diisopropyl ether 29.43
    tert-amyl alcohol 80.04
    acetylacetone 121.09
    n-hexadecane 8.38
    acetophenone 84.3
    methyl propionate 119.57
    isopentyl acetate 57.67
    trichloroethylene 583.21
    n-nonanol 32.44
    cyclohexanol 103.87
    benzyl alcohol 76.77
    2-ethylhexanol 36.58
    isooctanol 23.57
    dipropyl ether 66.6
    1,2-dichlorobenzene 137.33
    ethyl lactate 50.38
    propylene carbonate 166.94
    n-methylformamide 221.12
    2-pentanol 43.71
    n-pentane 22.88
    1-propoxy-2-propanol 75.42
    1-methoxy-2-propyl acetate 81.86
    2-(2-methoxypropoxy) propanol 85.46
    mesitylene 29.27
    ε-caprolactone 200.65
    p-cymene 33.87
    epichlorohydrin 316.17
    1,1,1-trichloroethane 274.58
    2-aminoethanol 116.0
    morpholine-4-carbaldehyde 344.88
    sulfolane 422.06
    2,2,4-trimethylpentane 11.15
    2-methyltetrahydrofuran 219.38
    n-hexyl acetate 65.57
    isooctane 5.97
    2-(2-butoxyethoxy)ethanol 95.61
    sec-butyl acetate 46.44
    tert-butyl acetate 57.5
    decalin 19.22
    glycerin 123.58
    diglyme 199.74
    acrylic acid 235.03
    isopropyl myristate 33.62
    n-butyric acid 164.98
    acetyl acetate 146.9
    di(2-ethylhexyl) phthalate 38.55
    ethyl propionate 75.25
    nitromethane 569.75
    1,2-diethoxyethane 101.7
    benzonitrile 130.01
    trioctyl phosphate 25.04
    1-bromopropane 168.57
    gamma-valerolactone 327.01
    n-decanol 24.24
    triethyl phosphate 56.53
    4-methyl-2-pentanol 23.54
    propionitrile 167.92
    vinylene carbonate 178.02
    1,1,2-trichlorotrifluoroethane 302.06
    DMS 82.47
    cumene 28.85
    2-octanol 20.15
    2-hexanone 59.7
    octyl acetate 41.53
    limonene 50.6
    1,2-dimethoxyethane 216.89
    ethyl orthosilicate 49.41
    tributyl phosphate 36.56
    diacetone alcohol 68.88
    N,N-dimethylaniline 64.93
    acrylonitrile 241.21
    aniline 123.45
    1,3-propanediol 118.56
    bromobenzene 145.48
    dibromomethane 513.29
    1,1,2,2-tetrachloroethane 413.89
    2-methyl-cyclohexyl acetate 61.18
    tetrabutyl urea 47.24
    diisobutyl methanol 27.1
    2-phenylethanol 59.36
    styrene 50.0
    dioctyl adipate 62.04
    dimethyl sulfate 117.46
    ethyl butyrate 74.82
    methyl lactate 75.49
    butyl lactate 42.4
    diethyl carbonate 64.53
    propanediol butyl ether 53.42
    triethyl orthoformate 62.37
    p-tert-butyltoluene 31.6
    methyl 4-tert-butylbenzoate 77.02
    morpholine 292.62
    tert-butylamine 73.5
    n-dodecanol 20.02
    dimethoxymethane 144.09
    ethylene carbonate 138.39
    cyrene 93.48
    2-ethoxyethyl acetate 76.87
    2-ethylhexyl acetate 51.58
    1,2,4-trichlorobenzene 174.12
    4-methylpyridine 190.53
    dibutyl ether 52.76
    2,6-dimethyl-4-heptanol 27.1
    DEF 152.06
    dimethyl isosorbide 157.16
    tetrachloroethylene 346.69
    eugenol 69.88
    triacetin 102.88
    span 80 70.14
    1,4-butanediol 50.91
    1,1-dichloroethane 286.6
    2-methyl-1-pentanol 42.9
    methyl formate 154.36
    2-methyl-1-butanol 57.57
    n-decane 12.33
    butyronitrile 119.83
    3,7-dimethyl-1-octanol 35.73
    1-chlorooctane 33.99
    1-chlorotetradecane 16.63
    n-nonane 12.33
    undecane 9.1
    tert-butylcyclohexane 14.04
    cyclooctane 18.45
    cyclopentanol 133.52
    tetrahydropyran 210.3
    tert-amyl methyl ether 64.38
    2,5,8-trioxanonane 170.46
    1-hexene 42.03
    2-isopropoxyethanol 79.12
    2,2,2-trifluoroethanol 226.13
    methyl butyrate 89.18

    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