1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone

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  • Identifiers

    CAS number
    18114-49-3

    Molecular formula
    C12H18O6

    SMILES
    CC(=O)C1(CC2(C(O1)(OC(O2)(C)C(=O)C)C)O)C

  • Odor profile

    Fragrance
    Buttery 46.79%
    Roasted 42.95%
    Caramellic 39.29%
    Nutty 36.2%
    Creamy 35.32%
    Milky 30.78%
    Sweet 30.66%
    Fatty 26.33%
    Odorless 26.29%
    Dairy 25.17%

     

    Flavor
    Fruity 49.85%
    Sweet 47.44%
    Nutty 35.29%
    Caramel 34.09%
    Potato 32.16%
    Woody 30.85%
    Green 30.15%
    Musty 30.09%
    Bitter 27.89%
    Earthy 27.25%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    -0.6

    pKa est.
    8.0 (neutral)

    Molecular weight
    258.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • 90.00 to 91.00 °C. @ 760.00 mm Hg

    Boiling point

    • 370.00 to 371.00 °C. @ 760.00 mm Hg

    Flash point

    • 153.17 ˚C est.

    Solubility expt.

    • Sparingly soluble in water
    • Soluble (in ethanol)

  • Synonyms

    • Diacetyl trimer
    • 2,3-Butanedione trimer
    • 18114-49-3
    • 4C7CJ7N1DQ
    • 1,1'-(Tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro[2,3-d]-1,3-dioxole-2,5-diyl)bis-ethanone
    • DTXSID501019774
    • 1-(2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl)ethanone
    • 1-{2-acetyl-6a-hydroxy-2,3a,5-trimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl}ethan-1-one
    • 2,3-Diacetyl-3alpha,5,6,6alpha-tetrahydro-6alpha-hydroxy-2,3alpha,5-trimethylfuro(2,3-d)-1,3-dioxile
    • Ethanone, 1,1'-(tetrahydro-6a-hydroxy-2,3a,5-trimethylfuro(2,3-d)-1,3-dioxole-2,5-diyl)bis-
    • FURO(2,3-D)-1,3-DIOXOL-6A(3AH)-OL, 2,5-DIACETYLDIHYDRO-2,3A,5-TRIMETHYL-
    • Furo[2,3-d]-1,3-dioxol-6a(3aH)-ol, 2,5-diacetyldihydro-2,3a,5-trimethyl-
    • 1,1'-(TETRAHYDRO-6A-HYDROXY-2,3A,5-TRIMETHYLFURO(2,3-D)-1,3-DIOXOLE-2,5-DIYL)BIS-ETHANONE
    • 1-(2-acetyl-6a-hydroxy-2,3a,5-trimethyl-tetrahydro-2H-furo(2,3-d)(1,3)dioxol-5-yl)ethan-1-one
    • BIACETYL TRIMER
    • UNII-4C7CJ7N1DQ
    • SCHEMBL528181
    • FEMA NO. 4303
    • DTXCID70225228
    • CHEBI:168972
    • NS00125546
    • 1-(2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-uro[2,3-d][1,3]dioxol-5-yl)ethanone
    • 1,1'-(6a-Hydroxy-2,3a,5-trimethyltetrahydrofuro[2,3-d][1,3]dioxole-2,5-diyl)bis(ethan-1-one)
    • 1,1'-(TETRAHYDRO-6A-HYDROXY-2,3A,5-TRIMETHYLFURO(2,3-D)-1,3-DIOXOLE-2,5-DIYL)BIS-ETHANONE [FHFI]
    • 2,3-diacetyl-3 alpha,5,6,6 alpha-tetrahydro-6 alpha-hydroxy-2,3 alpha,5-trimethylfuro(2,3-d)-1,3-dioxile
    • 2,5-DIACETYL-3A,5,6,6A-TETRAHYDRO-6A-HYDROXY-2,3A,5-TRIMETHYLFURO(2,3-D)-1,3-DIOXOLE
    • ETHANONE, 1-(2-ACETYLTETRAHYDRO-6A-HYDROXY-2,3A,5-TRIMETHYLFURO(2,3-D)-1,3-DIOXOL-5-YL)-

  • Applications

    CAS 18114-49-3 is commonly used as an intermediate in fragrance chemistry, enabling the synthesis of odor-active compounds; it may also function as a fragrance component in cosmetics and personal care formulations; in household products it can serve as a fragrance additive to contribute specific aroma profiles; in polymers and plastics, it can act as a reactive building block for functional monomers or as a partial crosslinking/chain-extending precursor; and in coatings and inks it may be incorporated as a resin modifier or functional building block to introduce the furo-dioxole motif into formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 273.46
    methanol 504.78
    isopropanol 243.39
    water 34.26
    ethyl acetate 299.32
    n-propanol 191.95
    acetone 649.44
    n-butanol 165.11
    acetonitrile 387.51
    DMF 1730.98
    toluene 71.92
    isobutanol 146.7
    1,4-dioxane 730.68
    methyl acetate 374.27
    THF 1000.54
    2-butanone 347.92
    n-pentanol 127.1
    sec-butanol 185.75
    n-hexane 7.17
    ethylene glycol 139.97
    NMP 780.45
    cyclohexane 10.07
    DMSO 1714.32
    n-butyl acetate 144.96
    n-octanol 70.67
    chloroform 678.12
    n-propyl acetate 193.34
    acetic acid 409.18
    dichloromethane 740.37
    cyclohexanone 380.46
    propylene glycol 101.04
    isopropyl acetate 202.29
    DMAc 1170.34
    2-ethoxyethanol 551.6
    isopentanol 144.5
    n-heptane 3.27
    ethyl formate 414.77
    1,2-dichloroethane 426.33
    n-hexanol 91.92
    2-methoxyethanol 1036.56
    isobutyl acetate 115.63
    tetrachloromethane 91.64
    n-pentyl acetate 97.01
    transcutol 358.14
    n-heptanol 56.66
    ethylbenzene 62.77
    MIBK 168.96
    2-propoxyethanol 391.39
    tert-butanol 315.07
    MTBE 225.37
    2-butoxyethanol 196.82
    propionic acid 195.11
    o-xylene 63.86
    formic acid 549.54
    diethyl ether 231.43
    m-xylene 51.86
    p-xylene 95.4
    chlorobenzene 149.19
    dimethyl carbonate 306.86
    n-octane 2.9
    formamide 882.26
    cyclopentanone 583.92
    2-pentanone 261.91
    anisole 238.44
    cyclopentyl methyl ether 230.74
    gamma-butyrolactone 809.92
    1-methoxy-2-propanol 567.3
    pyridine 378.83
    3-pentanone 208.5
    furfural 837.62
    n-dodecane 3.97
    diethylene glycol 403.83
    diisopropyl ether 60.66
    tert-amyl alcohol 223.17
    acetylacetone 443.01
    n-hexadecane 4.74
    acetophenone 242.82
    methyl propionate 296.08
    isopentyl acetate 129.1
    trichloroethylene 727.43
    n-nonanol 66.44
    cyclohexanol 141.82
    benzyl alcohol 202.62
    2-ethylhexanol 49.81
    isooctanol 46.69
    dipropyl ether 62.96
    1,2-dichlorobenzene 168.72
    ethyl lactate 137.58
    propylene carbonate 377.34
    n-methylformamide 817.74
    2-pentanol 104.79
    n-pentane 5.93
    1-propoxy-2-propanol 178.87
    1-methoxy-2-propyl acetate 208.51
    2-(2-methoxypropoxy) propanol 169.81
    mesitylene 35.18
    ε-caprolactone 359.45
    p-cymene 31.47
    epichlorohydrin 939.42
    1,1,1-trichloroethane 288.31
    2-aminoethanol 196.97
    morpholine-4-carbaldehyde 998.65
    sulfolane 821.35
    2,2,4-trimethylpentane 4.87
    2-methyltetrahydrofuran 436.92
    n-hexyl acetate 139.29
    isooctane 3.77
    2-(2-butoxyethoxy)ethanol 195.16
    sec-butyl acetate 124.02
    tert-butyl acetate 195.76
    decalin 9.03
    glycerin 254.26
    diglyme 520.61
    acrylic acid 198.31
    isopropyl myristate 58.27
    n-butyric acid 260.92
    acetyl acetate 246.1
    di(2-ethylhexyl) phthalate 61.21
    ethyl propionate 197.52
    nitromethane 1245.89
    1,2-diethoxyethane 154.88
    benzonitrile 228.21
    trioctyl phosphate 46.85
    1-bromopropane 152.45
    gamma-valerolactone 1024.97
    n-decanol 46.38
    triethyl phosphate 87.66
    4-methyl-2-pentanol 69.68
    propionitrile 230.85
    vinylene carbonate 419.44
    1,1,2-trichlorotrifluoroethane 582.99
    DMS 171.38
    cumene 45.11
    2-octanol 47.05
    2-hexanone 185.24
    octyl acetate 73.49
    limonene 36.06
    1,2-dimethoxyethane 1080.68
    ethyl orthosilicate 76.92
    tributyl phosphate 58.62
    diacetone alcohol 242.7
    N,N-dimethylaniline 163.82
    acrylonitrile 344.51
    aniline 144.37
    1,3-propanediol 327.94
    bromobenzene 143.16
    dibromomethane 367.2
    1,1,2,2-tetrachloroethane 597.59
    2-methyl-cyclohexyl acetate 104.59
    tetrabutyl urea 93.32
    diisobutyl methanol 35.7
    2-phenylethanol 140.9
    styrene 71.03
    dioctyl adipate 85.42
    dimethyl sulfate 572.82
    ethyl butyrate 116.35
    methyl lactate 227.11
    butyl lactate 85.51
    diethyl carbonate 104.14
    propanediol butyl ether 145.54
    triethyl orthoformate 95.63
    p-tert-butyltoluene 31.7
    methyl 4-tert-butylbenzoate 159.61
    morpholine 710.29
    tert-butylamine 133.87
    n-dodecanol 33.86
    dimethoxymethane 1086.85
    ethylene carbonate 339.16
    cyrene 218.46
    2-ethoxyethyl acetate 147.9
    2-ethylhexyl acetate 99.33
    1,2,4-trichlorobenzene 195.32
    4-methylpyridine 383.89
    dibutyl ether 64.16
    2,6-dimethyl-4-heptanol 35.7
    DEF 422.18
    dimethyl isosorbide 295.59
    tetrachloroethylene 366.59
    eugenol 171.87
    triacetin 147.15
    span 80 96.74
    1,4-butanediol 135.55
    1,1-dichloroethane 324.97
    2-methyl-1-pentanol 113.31
    methyl formate 816.09
    2-methyl-1-butanol 132.93
    n-decane 6.9
    butyronitrile 222.05
    3,7-dimethyl-1-octanol 64.8
    1-chlorooctane 35.22
    1-chlorotetradecane 15.15
    n-nonane 5.49
    undecane 5.04
    tert-butylcyclohexane 7.6
    cyclooctane 3.89
    cyclopentanol 196.48
    tetrahydropyran 346.4
    tert-amyl methyl ether 163.68
    2,5,8-trioxanonane 322.85
    1-hexene 31.64
    2-isopropoxyethanol 287.19
    2,2,2-trifluoroethanol 327.86
    methyl butyrate 282.26

    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