1,3-Dioxonan-2-one

Overview IFRA Request a quote

  • Identifiers

    CAS number
    4437-87-0

    Molecular formula
    C7H12O3

    SMILES
    C1CCCOC(=O)OCC1

  • Odor profile

    Fragrance
    Sweet 64.71%
    Fruity 51.5%
    Coumarinic 45.85%
    Coconut 44.71%
    Herbal 40.65%
    Oily 39.91%
    Mint 38.42%
    Woody 37.28%
    Tobacco 37.19%
    Spicy 34.6%

     

    Flavor
    Sweet 54.99%
    Fruity 46.95%
    Coconut 39.7%
    Creamy 36.41%
    Fatty 35.24%
    Tonka 33.65%
    Caramel 33.09%
    Oily 32.88%
    Herbal 32.85%
    Coumarin 32.81%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    4.35 (weak acid)

    Molecular weight
    144.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    380°C

    Flash point

    • 83.55 ˚C est.

  • Synonyms

    • 1,3-Dioxonan-2-one
    • 4437-87-0
    • DTXSID50620696
    • hexamethylene carbonate
    • SCHEMBL419717
    • DTXCID30571450

  • Applications

    1,3-Dioxonan-2-one (CAS 4437-87-0) is primarily used as a monomer for biodegradable polymers, notably poly(trimethylene carbonate) (PTMC), which are applied in medical devices, sutures, and tissue-engineering scaffolds as well as in controlled-release drug delivery; it also serves as a building block (intermediate) for copolymers and network polymers to tailor degradation rates and mechanical properties; as a chemical precursor, it is used to prepare related polycarbonates and specialty coatings or adhesives; and it may function as a solvent or processing aid in niche formulations for bio-based coatings.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 325.69
    methanol 584.23
    isopropanol 207.67
    water 0.8
    ethyl acetate 229.27
    n-propanol 205.49
    acetone 433.01
    n-butanol 171.35
    acetonitrile 318.49
    DMF 829.73
    toluene 130.14
    isobutanol 135.6
    1,4-dioxane 407.98
    methyl acetate 232.13
    THF 633.81
    2-butanone 251.59
    n-pentanol 143.51
    sec-butanol 141.32
    n-hexane 26.7
    ethylene glycol 94.37
    NMP 773.05
    cyclohexane 37.99
    DMSO 1071.17
    n-butyl acetate 206.04
    n-octanol 95.72
    chloroform 1008.72
    n-propyl acetate 172.28
    acetic acid 724.6
    dichloromethane 976.26
    cyclohexanone 466.33
    propylene glycol 88.64
    isopropyl acetate 151.46
    DMAc 447.21
    2-ethoxyethanol 208.99
    isopentanol 137.15
    n-heptane 15.52
    ethyl formate 204.11
    1,2-dichloroethane 550.5
    n-hexanol 126.37
    2-methoxyethanol 377.24
    isobutyl acetate 104.12
    tetrachloromethane 94.94
    n-pentyl acetate 167.45
    transcutol 808.94
    n-heptanol 69.94
    ethylbenzene 68.96
    MIBK 142.87
    2-propoxyethanol 251.74
    tert-butanol 206.24
    MTBE 139.85
    2-butoxyethanol 154.64
    propionic acid 332.66
    o-xylene 87.25
    formic acid 251.36
    diethyl ether 188.57
    m-xylene 92.08
    p-xylene 97.72
    chlorobenzene 300.71
    dimethyl carbonate 105.45
    n-octane 9.72
    formamide 331.07
    cyclopentanone 617.7
    2-pentanone 229.36
    anisole 146.43
    cyclopentyl methyl ether 238.69
    gamma-butyrolactone 855.44
    1-methoxy-2-propanol 260.5
    pyridine 491.27
    3-pentanone 162.46
    furfural 627.92
    n-dodecane 9.99
    diethylene glycol 211.64
    diisopropyl ether 53.14
    tert-amyl alcohol 151.1
    acetylacetone 300.92
    n-hexadecane 11.58
    acetophenone 177.37
    methyl propionate 202.89
    isopentyl acetate 166.13
    trichloroethylene 1026.83
    n-nonanol 80.5
    cyclohexanol 182.7
    benzyl alcohol 146.38
    2-ethylhexanol 75.87
    isooctanol 57.37
    dipropyl ether 97.78
    1,2-dichlorobenzene 261.68
    ethyl lactate 89.24
    propylene carbonate 405.38
    n-methylformamide 435.22
    2-pentanol 111.26
    n-pentane 22.51
    1-propoxy-2-propanol 166.85
    1-methoxy-2-propyl acetate 175.51
    2-(2-methoxypropoxy) propanol 159.17
    mesitylene 64.79
    ε-caprolactone 412.88
    p-cymene 52.82
    epichlorohydrin 617.54
    1,1,1-trichloroethane 358.3
    2-aminoethanol 159.0
    morpholine-4-carbaldehyde 523.18
    sulfolane 969.19
    2,2,4-trimethylpentane 13.69
    2-methyltetrahydrofuran 384.41
    n-hexyl acetate 229.76
    isooctane 10.94
    2-(2-butoxyethoxy)ethanol 244.72
    sec-butyl acetate 103.97
    tert-butyl acetate 164.46
    decalin 22.98
    glycerin 143.05
    diglyme 414.05
    acrylic acid 379.61
    isopropyl myristate 78.03
    n-butyric acid 362.78
    acetyl acetate 185.51
    di(2-ethylhexyl) phthalate 86.85
    ethyl propionate 138.89
    nitromethane 803.0
    1,2-diethoxyethane 229.04
    benzonitrile 266.1
    trioctyl phosphate 63.57
    1-bromopropane 270.18
    gamma-valerolactone 634.84
    n-decanol 58.86
    triethyl phosphate 75.36
    4-methyl-2-pentanol 66.57
    propionitrile 236.6
    vinylene carbonate 386.37
    1,1,2-trichlorotrifluoroethane 430.71
    DMS 184.88
    cumene 51.09
    2-octanol 58.96
    2-hexanone 164.54
    octyl acetate 107.8
    limonene 76.72
    1,2-dimethoxyethane 333.59
    ethyl orthosilicate 68.58
    tributyl phosphate 81.85
    diacetone alcohol 187.41
    N,N-dimethylaniline 109.23
    acrylonitrile 387.58
    aniline 181.67
    1,3-propanediol 204.31
    bromobenzene 328.43
    dibromomethane 638.72
    1,1,2,2-tetrachloroethane 766.98
    2-methyl-cyclohexyl acetate 110.63
    tetrabutyl urea 110.82
    diisobutyl methanol 53.39
    2-phenylethanol 135.11
    styrene 102.16
    dioctyl adipate 121.65
    dimethyl sulfate 218.64
    ethyl butyrate 135.17
    methyl lactate 131.11
    butyl lactate 133.51
    diethyl carbonate 99.06
    propanediol butyl ether 181.73
    triethyl orthoformate 95.48
    p-tert-butyltoluene 50.46
    methyl 4-tert-butylbenzoate 163.36
    morpholine 476.47
    tert-butylamine 127.74
    n-dodecanol 45.62
    dimethoxymethane 294.98
    ethylene carbonate 288.55
    cyrene 161.18
    2-ethoxyethyl acetate 207.84
    2-ethylhexyl acetate 130.76
    1,2,4-trichlorobenzene 299.01
    4-methylpyridine 387.89
    dibutyl ether 111.6
    2,6-dimethyl-4-heptanol 53.39
    DEF 307.56
    dimethyl isosorbide 263.42
    tetrachloroethylene 500.16
    eugenol 164.27
    triacetin 193.93
    span 80 168.07
    1,4-butanediol 90.27
    1,1-dichloroethane 443.27
    2-methyl-1-pentanol 110.45
    methyl formate 304.52
    2-methyl-1-butanol 121.34
    n-decane 15.74
    butyronitrile 238.29
    3,7-dimethyl-1-octanol 82.25
    1-chlorooctane 70.41
    1-chlorotetradecane 29.67
    n-nonane 15.24
    undecane 11.94
    tert-butylcyclohexane 19.56
    cyclooctane 12.97
    cyclopentanol 263.57
    tetrahydropyran 371.47
    tert-amyl methyl ether 111.17
    2,5,8-trioxanonane 282.81
    1-hexene 93.98
    2-isopropoxyethanol 140.97
    2,2,2-trifluoroethanol 188.88
    methyl butyrate 194.78

    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