Isoamericanin A

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  • Identifiers

    CAS number
    109063-85-6

    Molecular formula
    C18H16O6

    SMILES
    C1=CC2=C(C=C1/C=C/C=O)O[C@@H]([C@H](O2)CO)C3=CC(=C(C=C3)O)O

    Safety labels

  • Odor profile

    Fragrance
    Vanilla 50.67%
    Odorless 44.68%
    Spicy 40.66%
    Sweet 29.24%
    Creamy 27.72%
    Savory 26.96%
    Milky 26.82%
    Burnt 26.74%
    Balsamic 26.51%
    Phenolic 24.78%

     

    Flavor
    Bitter 77.53%
    Sweet 30.8%
    Vanilla 28.84%
    Odorless 20.58%
    Curry 20.22%
    Heliotropin 20.02%
    Powdery 19.94%
    Sweet-like 19.89%
    Ethyl benzoate 19.88%
    Ham 19.81%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    9.28 (weak base)

    Molecular weight
    328.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    943°C

    Flash point

    • 245.84 ˚C est.

  • Synonyms

    • DTXSID201317133
    • (E)-3-[(2R,3R)-3-(3,4-dihydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enal
    • 109063-85-6
    • (E)-3-((2R,3R)-3-(3,4-dihydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enal
    • RefChem:148988
    • DTXCID601746950
    • Isoamericanin A
    • CHEBI:174397
    • (2E)-3-[(2R,3R)-3-(3,4-dihydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enal
    • 109063-85-6

  • Applications

    Isoamericanin A (CAS 109063-85-6) may be used as an organic synthesis intermediate, under investigation for applications in pharmaceutical and agrochemical production; it is also evaluated for potential antioxidant or stabilizing roles in cosmetic and personal care formulations; it is considered a functional additive for coatings and inks to enhance durability and stability; and it may serve as a specialty additive for plastics and polymers to modify processing or material performance, subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 28.98
    methanol 43.22
    isopropanol 34.3
    water 0.67
    ethyl acetate 28.82
    n-propanol 32.89
    acetone 124.01
    n-butanol 20.77
    acetonitrile 43.71
    DMF 97.15
    toluene 4.99
    isobutanol 14.25
    1,4-dioxane 74.09
    methyl acetate 34.35
    THF 322.33
    2-butanone 57.23
    n-pentanol 14.52
    sec-butanol 22.63
    n-hexane 0.17
    ethylene glycol 47.54
    NMP 29.27
    cyclohexane 0.5
    DMSO 666.49
    n-butyl acetate 5.25
    n-octanol 9.44
    chloroform 4.35
    n-propyl acetate 11.25
    acetic acid 91.51
    dichloromethane 6.04
    cyclohexanone 40.99
    propylene glycol 37.14
    isopropyl acetate 17.02
    DMAc 154.02
    2-ethoxyethanol 109.26
    isopentanol 14.16
    n-heptane 0.93
    ethyl formate 18.96
    1,2-dichloroethane 10.42
    n-hexanol 7.77
    2-methoxyethanol 176.22
    isobutyl acetate 4.87
    tetrachloromethane 0.69
    n-pentyl acetate 8.59
    transcutol 123.85
    n-heptanol 8.55
    ethylbenzene 2.25
    MIBK 18.22
    2-propoxyethanol 48.07
    tert-butanol 37.64
    MTBE 15.31
    2-butoxyethanol 25.94
    propionic acid 28.81
    o-xylene 3.39
    formic acid 65.32
    diethyl ether 21.6
    m-xylene 3.03
    p-xylene 2.27
    chlorobenzene 2.86
    dimethyl carbonate 31.26
    n-octane 0.7
    formamide 132.98
    cyclopentanone 74.63
    2-pentanone 44.28
    anisole 11.3
    cyclopentyl methyl ether 32.64
    gamma-butyrolactone 69.0
    1-methoxy-2-propanol 107.03
    pyridine 30.43
    3-pentanone 24.52
    furfural 35.75
    n-dodecane 0.76
    diethylene glycol 66.42
    diisopropyl ether 4.38
    tert-amyl alcohol 20.92
    acetylacetone 66.04
    n-hexadecane 0.85
    acetophenone 12.83
    methyl propionate 32.39
    isopentyl acetate 6.27
    trichloroethylene 15.83
    n-nonanol 10.39
    cyclohexanol 16.74
    benzyl alcohol 16.6
    2-ethylhexanol 5.2
    isooctanol 7.22
    dipropyl ether 12.4
    1,2-dichlorobenzene 2.7
    ethyl lactate 16.6
    propylene carbonate 16.4
    n-methylformamide 62.96
    2-pentanol 14.75
    n-pentane 0.25
    1-propoxy-2-propanol 30.85
    1-methoxy-2-propyl acetate 19.46
    2-(2-methoxypropoxy) propanol 33.57
    mesitylene 2.03
    ε-caprolactone 26.38
    p-cymene 2.24
    epichlorohydrin 80.75
    1,1,1-trichloroethane 3.88
    2-aminoethanol 48.03
    morpholine-4-carbaldehyde 70.61
    sulfolane 88.48
    2,2,4-trimethylpentane 0.32
    2-methyltetrahydrofuran 47.09
    n-hexyl acetate 11.94
    isooctane 0.23
    2-(2-butoxyethoxy)ethanol 44.4
    sec-butyl acetate 6.6
    tert-butyl acetate 19.5
    decalin 0.38
    glycerin 78.7
    diglyme 81.93
    acrylic acid 32.71
    isopropyl myristate 7.79
    n-butyric acid 28.27
    acetyl acetate 20.02
    di(2-ethylhexyl) phthalate 7.49
    ethyl propionate 11.99
    nitromethane 197.49
    1,2-diethoxyethane 29.74
    benzonitrile 8.94
    trioctyl phosphate 6.27
    1-bromopropane 3.85
    gamma-valerolactone 90.47
    n-decanol 8.4
    triethyl phosphate 7.12
    4-methyl-2-pentanol 7.21
    propionitrile 23.23
    vinylene carbonate 14.55
    1,1,2-trichlorotrifluoroethane 52.25
    DMS 14.03
    cumene 1.48
    2-octanol 6.31
    2-hexanone 14.98
    octyl acetate 9.83
    limonene 3.47
    1,2-dimethoxyethane 108.94
    ethyl orthosilicate 7.04
    tributyl phosphate 6.7
    diacetone alcohol 43.45
    N,N-dimethylaniline 8.5
    acrylonitrile 34.11
    aniline 13.57
    1,3-propanediol 67.61
    bromobenzene 2.06
    dibromomethane 2.87
    1,1,2,2-tetrachloroethane 12.89
    2-methyl-cyclohexyl acetate 7.89
    tetrabutyl urea 12.07
    diisobutyl methanol 5.14
    2-phenylethanol 10.62
    styrene 2.54
    dioctyl adipate 13.23
    dimethyl sulfate 47.34
    ethyl butyrate 8.31
    methyl lactate 36.69
    butyl lactate 11.15
    diethyl carbonate 7.02
    propanediol butyl ether 25.45
    triethyl orthoformate 9.57
    p-tert-butyltoluene 2.26
    methyl 4-tert-butylbenzoate 17.61
    morpholine 92.54
    tert-butylamine 9.24
    n-dodecanol 6.79
    dimethoxymethane 135.73
    ethylene carbonate 14.05
    cyrene 31.88
    2-ethoxyethyl acetate 18.99
    2-ethylhexyl acetate 4.05
    1,2,4-trichlorobenzene 4.55
    4-methylpyridine 15.95
    dibutyl ether 11.2
    2,6-dimethyl-4-heptanol 5.14
    DEF 34.52
    dimethyl isosorbide 42.17
    tetrachloroethylene 7.86
    eugenol 18.0
    triacetin 21.99
    span 80 19.98
    1,4-butanediol 30.23
    1,1-dichloroethane 5.39
    2-methyl-1-pentanol 9.35
    methyl formate 55.83
    2-methyl-1-butanol 12.36
    n-decane 1.27
    butyronitrile 16.81
    3,7-dimethyl-1-octanol 7.72
    1-chlorooctane 3.78
    1-chlorotetradecane 1.96
    n-nonane 1.05
    undecane 0.94
    tert-butylcyclohexane 0.27
    cyclooctane 0.34
    cyclopentanol 26.43
    tetrahydropyran 49.21
    tert-amyl methyl ether 12.72
    2,5,8-trioxanonane 66.11
    1-hexene 1.01
    2-isopropoxyethanol 48.76
    2,2,2-trifluoroethanol 29.32
    methyl butyrate 14.79

    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