2-Propenal, 3-[2a(2)-(3,4-dihydroxyphenyl)-2,2a(2),3,3a(2)-tetrahydro-3,3a(2)-bis(hydroxymethyl)[2,6a(2)-bi-1,4-benzodioxin]-7-yl]-

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  • Identifiers

    CAS number
    77053-44-2

    Molecular formula
    C27H24O9

    SMILES
    C1=CC2=C(C=C1C=CC=O)OC(C(O2)CO)C3=CC4=C(C=C3)OC(C(O4)CO)C5=CC(=C(C=C5)O)O

    Safety labels

  • Odor profile

    Fragrance
    Vanilla 48.15%
    Odorless 47.19%
    Spicy 31.33%
    Sweet 29.64%
    Creamy 26.66%
    Savory 25.37%
    Milky 25.06%
    Balsamic 23.72%
    Burnt 22.0%
    Dairy 21.09%

     

    Flavor
    Bitter 85.18%
    Vanilla 22.22%
    Bland 21.76%
    Sweet-like 21.69%
    Sweet 21.16%
    Odorless 20.6%
    Parsley 19.69%
    Lovage 19.62%
    Ethyl benzoate 19.37%
    Naphthalic 19.24%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    9.05 (weak base)

    Molecular weight
    492.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1932°C

    Flash point

    • 268.43 ˚C est.

  • Synonyms

    • DTXSID601106338
    • 2-Propenal, 3-[2a(2)-(3,4-dihydroxyphenyl)-2,2a(2),3,3a(2)-tetrahydro-3,3a(2)-bis(hydroxymethyl)[2,6a(2)-bi-1,4-benzodioxin]-7-yl]-
    • 77053-44-2
    • 77053-44-2

  • Applications

    2-Propenal, 3-[2a(2)-(3,4-dihydroxyphenyl)-2,2a(2),3,3a(2)-tetrahydro-3,3a(2)-bis(hydroxymethyl)[2,6a(2)-bi-1,4-benzodioxin]-7-yl]- (CAS 77053-44-2) is a complex polyphenolic aldehyde with potential practical applications across several sectors. In perfumery and fragrances, it may act as an odorant or fragrance fixative; in cosmetics/personal care, it can function as a fragrance ingredient. In household products such as air fresheners, it may be used for scent delivery; in industrial manufacturing it can be used as an intermediate in fragrance synthesis or as a building block for specialty aroma compounds; in polymers/plastics it could serve as a functional monomer or crosslinking agent for certain resin systems, coatings, or adhesives. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 7.28
    methanol 10.34
    isopropanol 5.44
    water 0.28
    ethyl acetate 4.85
    n-propanol 7.96
    acetone 19.8
    n-butanol 5.11
    acetonitrile 5.28
    DMF 70.23
    toluene 1.72
    isobutanol 3.21
    1,4-dioxane 24.92
    methyl acetate 6.91
    THF 97.47
    2-butanone 13.26
    n-pentanol 3.08
    sec-butanol 4.39
    n-hexane 0.05
    ethylene glycol 12.23
    NMP 36.2
    cyclohexane 0.12
    DMSO 185.05
    n-butyl acetate 1.16
    n-octanol 3.29
    chloroform 3.12
    n-propyl acetate 2.0
    acetic acid 30.59
    dichloromethane 3.88
    cyclohexanone 16.53
    propylene glycol 10.83
    isopropyl acetate 2.97
    DMAc 72.9
    2-ethoxyethanol 27.9
    isopentanol 2.56
    n-heptane 0.19
    ethyl formate 6.87
    1,2-dichloroethane 3.43
    n-hexanol 1.3
    2-methoxyethanol 53.96
    isobutyl acetate 0.81
    tetrachloromethane 0.42
    n-pentyl acetate 3.39
    transcutol 32.9
    n-heptanol 2.63
    ethylbenzene 0.48
    MIBK 3.1
    2-propoxyethanol 14.18
    tert-butanol 3.76
    MTBE 2.47
    2-butoxyethanol 10.51
    propionic acid 9.64
    o-xylene 0.9
    formic acid 24.18
    diethyl ether 4.15
    m-xylene 0.79
    p-xylene 0.43
    chlorobenzene 1.01
    dimethyl carbonate 9.91
    n-octane 0.16
    formamide 33.62
    cyclopentanone 34.75
    2-pentanone 8.85
    anisole 2.82
    cyclopentyl methyl ether 9.53
    gamma-butyrolactone 32.3
    1-methoxy-2-propanol 31.3
    pyridine 13.46
    3-pentanone 5.79
    furfural 22.18
    n-dodecane 0.17
    diethylene glycol 17.33
    diisopropyl ether 0.61
    tert-amyl alcohol 3.09
    acetylacetone 15.24
    n-hexadecane 0.19
    acetophenone 3.14
    methyl propionate 8.89
    isopentyl acetate 1.02
    trichloroethylene 6.98
    n-nonanol 3.55
    cyclohexanol 4.27
    benzyl alcohol 4.59
    2-ethylhexanol 0.82
    isooctanol 1.8
    dipropyl ether 2.83
    1,2-dichlorobenzene 0.77
    ethyl lactate 4.48
    propylene carbonate 6.35
    n-methylformamide 31.28
    2-pentanol 2.54
    n-pentane 0.1
    1-propoxy-2-propanol 9.1
    1-methoxy-2-propyl acetate 4.96
    2-(2-methoxypropoxy) propanol 9.83
    mesitylene 0.37
    ε-caprolactone 12.29
    p-cymene 0.35
    epichlorohydrin 31.37
    1,1,1-trichloroethane 1.14
    2-aminoethanol 14.27
    morpholine-4-carbaldehyde 50.75
    sulfolane 58.84
    2,2,4-trimethylpentane 0.06
    2-methyltetrahydrofuran 13.25
    n-hexyl acetate 4.28
    isooctane 0.03
    2-(2-butoxyethoxy)ethanol 15.57
    sec-butyl acetate 1.12
    tert-butyl acetate 2.82
    decalin 0.06
    glycerin 24.96
    diglyme 25.56
    acrylic acid 13.85
    isopropyl myristate 1.96
    n-butyric acid 9.85
    acetyl acetate 4.14
    di(2-ethylhexyl) phthalate 2.02
    ethyl propionate 2.31
    nitromethane 51.78
    1,2-diethoxyethane 7.39
    benzonitrile 2.32
    trioctyl phosphate 1.97
    1-bromopropane 1.32
    gamma-valerolactone 65.91
    n-decanol 2.47
    triethyl phosphate 1.37
    4-methyl-2-pentanol 1.03
    propionitrile 4.28
    vinylene carbonate 7.13
    1,1,2-trichlorotrifluoroethane 28.1
    DMS 3.54
    cumene 0.25
    2-octanol 1.92
    2-hexanone 3.0
    octyl acetate 3.07
    limonene 0.61
    1,2-dimethoxyethane 27.96
    ethyl orthosilicate 1.27
    tributyl phosphate 1.7
    diacetone alcohol 9.33
    N,N-dimethylaniline 1.89
    acrylonitrile 7.71
    aniline 4.56
    1,3-propanediol 18.6
    bromobenzene 0.7
    dibromomethane 1.69
    1,1,2,2-tetrachloroethane 5.37
    2-methyl-cyclohexyl acetate 1.37
    tetrabutyl urea 3.52
    diisobutyl methanol 0.65
    2-phenylethanol 2.22
    styrene 0.63
    dioctyl adipate 3.75
    dimethyl sulfate 17.63
    ethyl butyrate 1.73
    methyl lactate 15.23
    butyl lactate 4.49
    diethyl carbonate 1.2
    propanediol butyl ether 13.13
    triethyl orthoformate 2.25
    p-tert-butyltoluene 0.35
    methyl 4-tert-butylbenzoate 4.96
    morpholine 36.11
    tert-butylamine 1.12
    n-dodecanol 1.72
    dimethoxymethane 46.41
    ethylene carbonate 5.77
    cyrene 13.01
    2-ethoxyethyl acetate 7.24
    2-ethylhexyl acetate 0.71
    1,2,4-trichlorobenzene 1.32
    4-methylpyridine 6.88
    dibutyl ether 3.01
    2,6-dimethyl-4-heptanol 0.65
    DEF 14.28
    dimethyl isosorbide 12.66
    tetrachloroethylene 3.4
    eugenol 5.38
    triacetin 6.94
    span 80 9.31
    1,4-butanediol 7.3
    1,1-dichloroethane 1.83
    2-methyl-1-pentanol 1.58
    methyl formate 24.25
    2-methyl-1-butanol 2.87
    n-decane 0.33
    butyronitrile 3.6
    3,7-dimethyl-1-octanol 1.61
    1-chlorooctane 1.07
    1-chlorotetradecane 0.45
    n-nonane 0.26
    undecane 0.22
    tert-butylcyclohexane 0.04
    cyclooctane 0.08
    cyclopentanol 8.51
    tetrahydropyran 13.39
    tert-amyl methyl ether 2.47
    2,5,8-trioxanonane 19.17
    1-hexene 0.26
    2-isopropoxyethanol 11.52
    2,2,2-trifluoroethanol 11.78
    methyl butyrate 3.16

    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