2-Propenal, 3-(2-(3,4-dihydroxyphenyl)-2,3-dihydro-3-(hydroxymethyl)-1,4-benzodioxin-6-yl)-

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  • Identifiers

    CAS number
    69506-79-2

    Molecular formula
    C18H16O6

    SMILES
    C1=CC2=C(C=C1/C=C/C=O)OC(C(O2)C3=CC(=C(C=C3)O)O)CO

    Safety labels

  • Odor profile

    Fragrance
    Vanilla 50.49%
    Odorless 44.75%
    Spicy 40.56%
    Sweet 29.19%
    Creamy 27.74%
    Savory 26.99%
    Milky 26.78%
    Burnt 26.59%
    Balsamic 26.52%
    Phenolic 24.69%

     

    Flavor
    Bitter 77.6%
    Sweet 30.26%
    Vanilla 28.57%
    Odorless 20.54%
    Curry 20.18%
    Heliotropin 19.98%
    Sweet-like 19.87%
    Ethyl benzoate 19.87%
    Powdery 19.76%
    Ham 19.74%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    9.19 (weak base)

    Molecular weight
    328.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    944°C

    Flash point

    • 246.13 ˚C est.

  • Synonyms

    • (E)-3-[2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enal
    • 2-Propenal, 3-(2-(3,4-dihydroxyphenyl)-2,3-dihydro-3-(hydroxymethyl)-1,4-benzodioxin-6-yl)-
    • (E)-3-(2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enal
    • RefChem:1064435
    • 69506-79-2
    • NSC605545
    • CHEBI:174395
    • NSC-605545
    • 69506-79-2

  • Applications

    2-Propenal, 3-(2-(3,4-dihydroxyphenyl)-2,3-dihydro-3-(hydroxymethyl)-1,4-benzodioxin-6-yl)- is a multifunctional aldehyde primarily used as an intermediate in organic synthesis. In industry, it may serve as a building block for fragrance and flavor compound development (perfumery/fragrance) and as a precursor in pharmaceutical synthesis. It can also act as a reactive ingredient in polymer and coating chemistries, enabling crosslinking or functional modification of resins and inks. Additionally, the catechol-like aromatic moiety suggests potential use as a dye or pigment precursor, and it may be evaluated for specialty adhesive formulations. All uses are subject to local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 31.0
    methanol 47.7
    isopropanol 34.76
    water 0.7
    ethyl acetate 27.59
    n-propanol 33.75
    acetone 121.43
    n-butanol 22.25
    acetonitrile 41.89
    DMF 93.09
    toluene 5.59
    isobutanol 14.02
    1,4-dioxane 78.13
    methyl acetate 33.26
    THF 343.98
    2-butanone 57.62
    n-pentanol 15.48
    sec-butanol 22.98
    n-hexane 0.15
    ethylene glycol 46.89
    NMP 31.0
    cyclohexane 0.54
    DMSO 713.72
    n-butyl acetate 5.2
    n-octanol 10.15
    chloroform 3.92
    n-propyl acetate 10.84
    acetic acid 94.73
    dichloromethane 5.96
    cyclohexanone 42.59
    propylene glycol 38.57
    isopropyl acetate 16.06
    DMAc 154.13
    2-ethoxyethanol 115.05
    isopentanol 14.54
    n-heptane 0.92
    ethyl formate 19.47
    1,2-dichloroethane 9.94
    n-hexanol 7.85
    2-methoxyethanol 182.75
    isobutyl acetate 4.69
    tetrachloromethane 0.67
    n-pentyl acetate 8.8
    transcutol 131.62
    n-heptanol 9.07
    ethylbenzene 2.31
    MIBK 17.32
    2-propoxyethanol 47.18
    tert-butanol 36.41
    MTBE 14.3
    2-butoxyethanol 26.89
    propionic acid 28.91
    o-xylene 3.62
    formic acid 67.44
    diethyl ether 20.38
    m-xylene 3.2
    p-xylene 2.33
    chlorobenzene 3.06
    dimethyl carbonate 29.04
    n-octane 0.66
    formamide 139.63
    cyclopentanone 78.69
    2-pentanone 43.77
    anisole 12.07
    cyclopentyl methyl ether 33.39
    gamma-butyrolactone 70.27
    1-methoxy-2-propanol 109.31
    pyridine 33.93
    3-pentanone 23.12
    furfural 37.77
    n-dodecane 0.74
    diethylene glycol 64.9
    diisopropyl ether 3.97
    tert-amyl alcohol 20.87
    acetylacetone 64.09
    n-hexadecane 0.82
    acetophenone 13.55
    methyl propionate 30.7
    isopentyl acetate 6.16
    trichloroethylene 15.78
    n-nonanol 11.02
    cyclohexanol 18.33
    benzyl alcohol 18.25
    2-ethylhexanol 5.32
    isooctanol 7.45
    dipropyl ether 12.02
    1,2-dichlorobenzene 2.76
    ethyl lactate 16.49
    propylene carbonate 16.87
    n-methylformamide 64.1
    2-pentanol 14.69
    n-pentane 0.24
    1-propoxy-2-propanol 30.46
    1-methoxy-2-propyl acetate 19.09
    2-(2-methoxypropoxy) propanol 34.14
    mesitylene 2.09
    ε-caprolactone 27.71
    p-cymene 2.3
    epichlorohydrin 83.96
    1,1,1-trichloroethane 3.52
    2-aminoethanol 50.4
    morpholine-4-carbaldehyde 72.07
    sulfolane 91.06
    2,2,4-trimethylpentane 0.31
    2-methyltetrahydrofuran 50.19
    n-hexyl acetate 12.36
    isooctane 0.21
    2-(2-butoxyethoxy)ethanol 45.82
    sec-butyl acetate 6.28
    tert-butyl acetate 18.36
    decalin 0.38
    glycerin 79.85
    diglyme 85.13
    acrylic acid 33.8
    isopropyl myristate 7.86
    n-butyric acid 28.55
    acetyl acetate 19.26
    di(2-ethylhexyl) phthalate 7.71
    ethyl propionate 11.48
    nitromethane 193.7
    1,2-diethoxyethane 30.26
    benzonitrile 9.47
    trioctyl phosphate 6.36
    1-bromopropane 3.64
    gamma-valerolactone 93.22
    n-decanol 8.82
    triethyl phosphate 6.96
    4-methyl-2-pentanol 6.96
    propionitrile 21.81
    vinylene carbonate 14.79
    1,1,2-trichlorotrifluoroethane 54.02
    DMS 13.57
    cumene 1.48
    2-octanol 6.52
    2-hexanone 15.16
    octyl acetate 10.07
    limonene 3.54
    1,2-dimethoxyethane 111.22
    ethyl orthosilicate 6.89
    tributyl phosphate 6.75
    diacetone alcohol 42.36
    N,N-dimethylaniline 8.84
    acrylonitrile 33.23
    aniline 15.27
    1,3-propanediol 71.37
    bromobenzene 2.18
    dibromomethane 2.76
    1,1,2,2-tetrachloroethane 12.56
    2-methyl-cyclohexyl acetate 7.96
    tetrabutyl urea 12.23
    diisobutyl methanol 5.0
    2-phenylethanol 11.24
    styrene 2.68
    dioctyl adipate 13.51
    dimethyl sulfate 43.25
    ethyl butyrate 8.12
    methyl lactate 35.08
    butyl lactate 11.26
    diethyl carbonate 6.92
    propanediol butyl ether 26.76
    triethyl orthoformate 9.41
    p-tert-butyltoluene 2.3
    methyl 4-tert-butylbenzoate 18.06
    morpholine 99.15
    tert-butylamine 8.72
    n-dodecanol 7.06
    dimethoxymethane 128.65
    ethylene carbonate 14.31
    cyrene 33.37
    2-ethoxyethyl acetate 19.46
    2-ethylhexyl acetate 3.95
    1,2,4-trichlorobenzene 4.72
    4-methylpyridine 17.28
    dibutyl ether 11.44
    2,6-dimethyl-4-heptanol 5.0
    DEF 34.69
    dimethyl isosorbide 42.8
    tetrachloroethylene 7.73
    eugenol 18.5
    triacetin 22.29
    span 80 20.49
    1,4-butanediol 32.0
    1,1-dichloroethane 4.93
    2-methyl-1-pentanol 9.9
    methyl formate 55.84
    2-methyl-1-butanol 12.73
    n-decane 1.24
    butyronitrile 16.81
    3,7-dimethyl-1-octanol 8.04
    1-chlorooctane 3.82
    1-chlorotetradecane 1.93
    n-nonane 1.02
    undecane 0.92
    tert-butylcyclohexane 0.26
    cyclooctane 0.36
    cyclopentanol 28.35
    tetrahydropyran 52.74
    tert-amyl methyl ether 12.37
    2,5,8-trioxanonane 67.65
    1-hexene 0.99
    2-isopropoxyethanol 49.47
    2,2,2-trifluoroethanol 29.18
    methyl butyrate 14.56

    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