1-[2,3-Bis(2-oxopropoxy)propoxy]propan-2-one

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  • Identifiers

    CAS number
    68958-64-5

    Molecular formula
    C12H20O6

    SMILES
    CC(=O)COCC(COCC(=O)C)OCC(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Sweet 55.67%
    Buttery 42.06%
    Caramellic 37.16%
    Creamy 29.99%
    Fruity 29.28%
    Nutty 28.37%
    Ethereal 26.82%
    Earthy 25.62%
    Fatty 23.84%
    Oily 23.3%

     

    Flavor
    Sweet 36.48%
    Fatty 35.62%
    Creamy 33.77%
    Musty 32.18%
    Nutty 31.38%
    Buttery 27.53%
    Fruity 26.47%
    Oily 25.03%
    Milky 24.64%
    Mushroom 24.38%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.9

    pKa est.
    6.67 (neutral)

    Molecular weight
    260.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    356°C

    Flash point

    • 158.97 ˚C est.

  • Synonyms

    • 68958-64-5
    • 1-[2,3-bis(2-oxopropoxy)propoxy]propan-2-one
    • SCHEMBL29357225
    • DTXSID80945541
    • AOWCOHYBGYRYGE-UHFFFAOYSA-N
    • NS00013961
    • 1,1',1''-[Propane-1,2,3-triyltris(oxy)]tri(propan-2-one)
    • 228412-89-3
    • 68958-64-5

  • Applications

    1-[2,3-Bis(2-oxopropoxy)propoxy]propan-2-one (CAS 68958-64-5) is typically used as an intermediate in organic synthesis and is often employed as a solvent or co-solvent in industrial formulations. It can also function as a plasticizer or processing solvent for polymers and plastics, helping to improve flexibility and compatibility in formulations. Its ketone and ether functionalities make it a potential precursor for specialty chemicals and it can be used in the synthesis of coatings, inks, and adhesives. In polymer systems, it may act as a reactive diluent or formulation component to optimize performance properties. Use should comply with local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 172.39
    methanol 434.99
    isopropanol 93.24
    water 85.68
    ethyl acetate 138.45
    n-propanol 113.37
    acetone 373.52
    n-butanol 63.78
    acetonitrile 262.7
    DMF 1040.4
    toluene 33.37
    isobutanol 72.27
    1,4-dioxane 156.79
    methyl acetate 235.41
    THF 263.87
    2-butanone 185.67
    n-pentanol 41.54
    sec-butanol 79.6
    n-hexane 7.04
    ethylene glycol 146.84
    NMP 1123.58
    cyclohexane 14.08
    DMSO 1170.18
    n-butyl acetate 55.77
    n-octanol 23.28
    chloroform 493.79
    n-propyl acetate 81.54
    acetic acid 1129.77
    dichloromethane 572.09
    cyclohexanone 282.34
    propylene glycol 122.44
    isopropyl acetate 64.86
    DMAc 1188.34
    2-ethoxyethanol 192.51
    isopentanol 43.89
    n-heptane 5.28
    ethyl formate 182.36
    1,2-dichloroethane 289.46
    n-hexanol 27.62
    2-methoxyethanol 387.6
    isobutyl acetate 44.89
    tetrachloromethane 62.16
    n-pentyl acetate 32.82
    transcutol 338.88
    n-heptanol 15.05
    ethylbenzene 24.11
    MIBK 53.66
    2-propoxyethanol 106.11
    tert-butanol 109.29
    MTBE 61.12
    2-butoxyethanol 55.69
    propionic acid 392.24
    o-xylene 45.06
    formic acid 1061.52
    diethyl ether 58.93
    m-xylene 28.54
    p-xylene 37.85
    chlorobenzene 71.06
    dimethyl carbonate 130.06
    n-octane 2.25
    formamide 1056.26
    cyclopentanone 386.27
    2-pentanone 103.49
    anisole 65.29
    cyclopentyl methyl ether 118.58
    gamma-butyrolactone 629.81
    1-methoxy-2-propanol 189.03
    pyridine 183.66
    3-pentanone 131.04
    furfural 524.69
    n-dodecane 1.91
    diethylene glycol 137.07
    diisopropyl ether 13.66
    tert-amyl alcohol 97.45
    acetylacetone 199.04
    n-hexadecane 2.14
    acetophenone 122.33
    methyl propionate 209.26
    isopentyl acetate 47.41
    trichloroethylene 606.77
    n-nonanol 21.59
    cyclohexanol 95.6
    benzyl alcohol 82.58
    2-ethylhexanol 22.04
    isooctanol 13.68
    dipropyl ether 34.55
    1,2-dichlorobenzene 89.3
    ethyl lactate 96.05
    propylene carbonate 291.47
    n-methylformamide 635.22
    2-pentanol 34.33
    n-pentane 6.2
    1-propoxy-2-propanol 68.95
    1-methoxy-2-propyl acetate 89.31
    2-(2-methoxypropoxy) propanol 107.24
    mesitylene 18.72
    ε-caprolactone 279.15
    p-cymene 18.1
    epichlorohydrin 413.78
    1,1,1-trichloroethane 183.56
    2-aminoethanol 187.34
    morpholine-4-carbaldehyde 573.65
    sulfolane 821.09
    2,2,4-trimethylpentane 5.51
    2-methyltetrahydrofuran 152.5
    n-hexyl acetate 55.95
    isooctane 1.96
    2-(2-butoxyethoxy)ethanol 97.29
    sec-butyl acetate 45.73
    tert-butyl acetate 67.69
    decalin 7.52
    glycerin 257.38
    diglyme 236.89
    acrylic acid 489.39
    isopropyl myristate 21.17
    n-butyric acid 244.83
    acetyl acetate 146.35
    di(2-ethylhexyl) phthalate 36.08
    ethyl propionate 100.84
    nitromethane 1465.6
    1,2-diethoxyethane 56.23
    benzonitrile 92.84
    trioctyl phosphate 23.07
    1-bromopropane 95.03
    gamma-valerolactone 519.75
    n-decanol 15.01
    triethyl phosphate 63.41
    4-methyl-2-pentanol 18.27
    propionitrile 139.88
    vinylene carbonate 317.31
    1,1,2-trichlorotrifluoroethane 634.08
    DMS 112.01
    cumene 20.21
    2-octanol 11.01
    2-hexanone 61.64
    octyl acetate 29.49
    limonene 28.33
    1,2-dimethoxyethane 251.82
    ethyl orthosilicate 50.29
    tributyl phosphate 36.51
    diacetone alcohol 110.88
    N,N-dimethylaniline 70.51
    acrylonitrile 240.51
    aniline 86.41
    1,3-propanediol 156.03
    bromobenzene 57.71
    dibromomethane 302.19
    1,1,2,2-tetrachloroethane 432.04
    2-methyl-cyclohexyl acetate 62.65
    tetrabutyl urea 53.2
    diisobutyl methanol 13.73
    2-phenylethanol 43.88
    styrene 29.07
    dioctyl adipate 54.43
    dimethyl sulfate 384.59
    ethyl butyrate 71.14
    methyl lactate 164.18
    butyl lactate 53.08
    diethyl carbonate 65.81
    propanediol butyl ether 73.59
    triethyl orthoformate 59.35
    p-tert-butyltoluene 16.75
    methyl 4-tert-butylbenzoate 91.37
    morpholine 233.83
    tert-butylamine 56.65
    n-dodecanol 11.18
    dimethoxymethane 261.22
    ethylene carbonate 211.18
    cyrene 157.13
    2-ethoxyethyl acetate 62.56
    2-ethylhexyl acetate 39.43
    1,2,4-trichlorobenzene 125.97
    4-methylpyridine 172.73
    dibutyl ether 27.51
    2,6-dimethyl-4-heptanol 13.73
    DEF 263.72
    dimethyl isosorbide 176.79
    tetrachloroethylene 291.32
    eugenol 79.17
    triacetin 148.65
    span 80 70.11
    1,4-butanediol 68.99
    1,1-dichloroethane 196.71
    2-methyl-1-pentanol 34.78
    methyl formate 494.33
    2-methyl-1-butanol 58.57
    n-decane 3.46
    butyronitrile 83.64
    3,7-dimethyl-1-octanol 24.39
    1-chlorooctane 16.26
    1-chlorotetradecane 6.03
    n-nonane 3.41
    undecane 2.44
    tert-butylcyclohexane 6.12
    cyclooctane 4.9
    cyclopentanol 119.78
    tetrahydropyran 111.22
    tert-amyl methyl ether 63.53
    2,5,8-trioxanonane 164.37
    1-hexene 20.4
    2-isopropoxyethanol 91.63
    2,2,2-trifluoroethanol 640.45
    methyl butyrate 142.48

    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