2-Butenal, 4-[6-ethoxy-3a,4,5,6,6a,7-hexahydro-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methyl-2-butenyl)-7,15-dioxo-1,5-methano-1H,3H,11H-furo[3,4-g]pyrano[3,2-b]xanthen-1-yl]-2-methyl-

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  • Identifiers

    CAS number
    55221-73-3

    Molecular formula
    C35H42O8

    SMILES
    CCOC1C2CC3C(OC(C2=O)(C34C1C(=O)C5=C(O4)C(=C6C(=C5O)C=CC(O6)(C)C)CC=C(C)C)CC=C(C)C=O)(C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 35.85%
    Sweet 34.58%
    Floral 33.94%
    Fresh 33.2%
    Spicy 30.59%
    Mint 29.92%
    Herbal 28.94%
    Odorless 24.96%
    Celery 22.63%
    Natural 22.54%

     

    Flavor
    Bitter 85.76%
    Cedarleaf 20.77%
    Lovage 19.48%
    Parsley 19.42%
    Heather 18.64%
    Ripe apricot 18.63%
    Basil 18.59%
    Broom 18.45%
    Red fruit 18.34%
    Genet 18.14%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.3

    pKa est.
    9.0 (weak base)

    Molecular weight
    590.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    953°C

    Flash point

    • 179.54 ˚C est.

  • Synonyms

    • 55221-73-3
    • 2-Butenal, 4-[6-ethoxy-3a,4,5,6,6a,7-hexahydro-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methyl-2-butenyl)-7,15-dioxo-1,5-methano-1H,3H,11H-furo[3,4-g]pyrano[3,2-b]xanthen-1-yl]-2-methyl-
    • DTXSID001098743
    • DB-316136
    • 4-[6-Ethoxy-3a,4,5,6,6a,7-hexahydro-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methyl-2-butenyl)-7,15-dioxo-1,5-methano-3h,11h-furo[3,4-g]pyrano[3,2-b]xanthen-1-yl ]-2-methyl-2-butenal
    • 55221-73-3

  • Applications

    The chemical 2-Butenal, 4-[6-ethoxy-3a,4,5,6,6a,7-hexahydro-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methyl-2-butenyl)-7,15-dioxo-1,5-methano-1H,3H,11H-furo[3,4-g]pyrano[3,2-b]xanthen-1-yl]-2-methyl- (CAS number: 55221-73-3) is primarily used as a specialized dye and dye intermediate for inks, coatings, and plastics, delivering vivid color and fastness; it also serves as a fluorescent dye or probe precursor for analytical chemistry, diagnostics, and fluorescence imaging; in materials science it is explored as an emissive material for organic electronics and as a building block for advanced fluorescent reagents; and its use is typically governed by regulatory and formulation considerations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 101.31
    methanol 159.11
    isopropanol 60.41
    water 0.39
    ethyl acetate 269.58
    n-propanol 112.44
    acetone 276.33
    n-butanol 85.95
    acetonitrile 178.88
    DMF 689.83
    toluene 91.12
    isobutanol 67.63
    1,4-dioxane 231.72
    methyl acetate 284.98
    THF 515.24
    2-butanone 249.97
    n-pentanol 56.31
    sec-butanol 61.15
    n-hexane 2.32
    ethylene glycol 49.72
    NMP 1177.92
    cyclohexane 4.38
    DMSO 418.37
    n-butyl acetate 94.67
    n-octanol 18.92
    chloroform 897.01
    n-propyl acetate 123.31
    acetic acid 976.32
    dichloromethane 696.37
    cyclohexanone 358.14
    propylene glycol 67.28
    isopropyl acetate 130.82
    DMAc 748.92
    2-ethoxyethanol 171.29
    isopentanol 56.14
    n-heptane 1.61
    ethyl formate 206.74
    1,2-dichloroethane 350.1
    n-hexanol 37.21
    2-methoxyethanol 322.57
    isobutyl acetate 75.93
    tetrachloromethane 94.57
    n-pentyl acetate 80.32
    transcutol 217.23
    n-heptanol 23.96
    ethylbenzene 31.41
    MIBK 91.71
    2-propoxyethanol 207.13
    tert-butanol 46.42
    MTBE 42.28
    2-butoxyethanol 110.64
    propionic acid 293.78
    o-xylene 44.1
    formic acid 380.69
    diethyl ether 69.74
    m-xylene 45.82
    p-xylene 40.15
    chlorobenzene 184.92
    dimethyl carbonate 325.55
    n-octane 0.76
    formamide 373.42
    cyclopentanone 585.36
    2-pentanone 186.63
    anisole 85.73
    cyclopentyl methyl ether 169.44
    gamma-butyrolactone 947.14
    1-methoxy-2-propanol 239.26
    pyridine 357.56
    3-pentanone 170.99
    furfural 596.47
    n-dodecane 0.83
    diethylene glycol 161.01
    diisopropyl ether 15.66
    tert-amyl alcohol 44.65
    acetylacetone 297.92
    n-hexadecane 0.98
    acetophenone 135.44
    methyl propionate 347.53
    isopentyl acetate 75.39
    trichloroethylene 1096.95
    n-nonanol 19.86
    cyclohexanol 78.19
    benzyl alcohol 113.76
    2-ethylhexanol 21.02
    isooctanol 19.39
    dipropyl ether 31.65
    1,2-dichlorobenzene 182.73
    ethyl lactate 108.51
    propylene carbonate 450.88
    n-methylformamide 443.48
    2-pentanol 43.83
    n-pentane 3.08
    1-propoxy-2-propanol 109.03
    1-methoxy-2-propyl acetate 167.56
    2-(2-methoxypropoxy) propanol 99.29
    mesitylene 20.59
    ε-caprolactone 408.57
    p-cymene 15.83
    epichlorohydrin 856.48
    1,1,1-trichloroethane 346.79
    2-aminoethanol 97.07
    morpholine-4-carbaldehyde 744.83
    sulfolane 992.23
    2,2,4-trimethylpentane 2.08
    2-methyltetrahydrofuran 243.51
    n-hexyl acetate 87.54
    isooctane 1.2
    2-(2-butoxyethoxy)ethanol 116.93
    sec-butyl acetate 75.46
    tert-butyl acetate 95.82
    decalin 3.05
    glycerin 139.75
    diglyme 202.03
    acrylic acid 399.4
    isopropyl myristate 28.09
    n-butyric acid 348.44
    acetyl acetate 281.61
    di(2-ethylhexyl) phthalate 55.52
    ethyl propionate 123.13
    nitromethane 1158.81
    1,2-diethoxyethane 59.39
    benzonitrile 139.74
    trioctyl phosphate 34.52
    1-bromopropane 129.48
    gamma-valerolactone 943.09
    n-decanol 13.2
    triethyl phosphate 52.91
    4-methyl-2-pentanol 24.93
    propionitrile 151.7
    vinylene carbonate 504.28
    1,1,2-trichlorotrifluoroethane 713.37
    DMS 145.57
    cumene 18.73
    2-octanol 13.3
    2-hexanone 99.77
    octyl acetate 45.4
    limonene 21.08
    1,2-dimethoxyethane 178.22
    ethyl orthosilicate 41.3
    tributyl phosphate 43.75
    diacetone alcohol 141.07
    N,N-dimethylaniline 61.66
    acrylonitrile 267.72
    aniline 134.51
    1,3-propanediol 132.88
    bromobenzene 190.44
    dibromomethane 379.82
    1,1,2,2-tetrachloroethane 660.98
    2-methyl-cyclohexyl acetate 73.6
    tetrabutyl urea 58.75
    diisobutyl methanol 11.04
    2-phenylethanol 94.92
    styrene 43.36
    dioctyl adipate 63.06
    dimethyl sulfate 554.3
    ethyl butyrate 78.65
    methyl lactate 267.57
    butyl lactate 86.27
    diethyl carbonate 62.41
    propanediol butyl ether 90.35
    triethyl orthoformate 53.36
    p-tert-butyltoluene 13.87
    methyl 4-tert-butylbenzoate 107.48
    morpholine 328.59
    tert-butylamine 18.8
    n-dodecanol 9.03
    dimethoxymethane 369.57
    ethylene carbonate 369.2
    cyrene 200.54
    2-ethoxyethyl acetate 143.14
    2-ethylhexyl acetate 61.85
    1,2,4-trichlorobenzene 271.75
    4-methylpyridine 299.98
    dibutyl ether 17.75
    2,6-dimethyl-4-heptanol 11.04
    DEF 273.12
    dimethyl isosorbide 197.73
    tetrachloroethylene 391.97
    eugenol 103.88
    triacetin 154.47
    span 80 89.67
    1,4-butanediol 59.89
    1,1-dichloroethane 337.43
    2-methyl-1-pentanol 43.42
    methyl formate 402.48
    2-methyl-1-butanol 65.23
    n-decane 1.42
    butyronitrile 115.91
    3,7-dimethyl-1-octanol 18.65
    1-chlorooctane 10.82
    1-chlorotetradecane 4.23
    n-nonane 1.12
    undecane 1.04
    tert-butylcyclohexane 2.3
    cyclooctane 1.62
    cyclopentanol 136.82
    tetrahydropyran 164.53
    tert-amyl methyl ether 45.11
    2,5,8-trioxanonane 135.89
    1-hexene 13.93
    2-isopropoxyethanol 102.87
    2,2,2-trifluoroethanol 360.45
    methyl butyrate 149.88

    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