O-Ethylcubebin

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  • Identifiers

    CAS number
    146830-09-3

    Molecular formula
    C22H24O6

    SMILES
    CCOC1C(C(CO1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5

    Safety labels

  • Odor profile

    Fragrance
    Floral 73.33%
    Sweet 49.2%
    Spicy 42.47%
    Jasmin 30.15%
    Fruity 29.14%
    Fresh 28.86%
    Powdery 28.41%
    Vanilla 26.86%
    Aromatic 26.76%
    Balsamic 23.86%

     

    Flavor
    Bitter 73.87%
    Naphthalic 21.5%
    Metallic 21.27%
    Cedarleaf 21.16%
    Parsley 20.85%
    Sweet-like 20.74%
    Floral 20.34%
    Eugenol 19.96%
    Cereal 19.74%
    Rosy 19.58%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.3

    pKa est.
    6.22 (neutral)

    Molecular weight
    384.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    581°C

    Flash point

    • 168.19 ˚C est.

  • Synonyms

    • O-Ethylcubebin
    • CHEBI:175908
    • DTXSID601140558
    • 146830-09-3
    • 5,5'-[(2-Ethoxyoxolane-3,4-diyl)bis(methylene)]bis(2H-1,3-benzodioxole)
    • 1,3-Benzodioxole, 5,5a(2)-[(2-ethoxytetrahydro-3,4-furandiyl)bis(methylene)]bis-
    • 5-[[4-(1,3-benzodioxol-5-ylmethyl)-2-ethoxyoxolan-3-yl]methyl]-1,3-benzodioxole
    • 5-((4-(benzo[d][1,3]dioxol-5-ylmethyl)-5-ethoxy-tetrahydrofuran-3-yl)methyl)-benzo[d][1,3]dioxole
    • 146830-09-3

  • Applications

    O-Ethylcubebin (CAS 146830-09-3) is a lignan-derived compound primarily used as a synthetic intermediate for the preparation of more complex lignan derivatives in pharmaceutical and agrochemical research. It is evaluated as a building block in fragrance chemistry as an aroma intermediate and precursor for aroma compounds. It may also serve as a rigid, aromatic building block for specialty polymers or coating formulations. In industrial R&D contexts, it is commonly used as a reference material or starting point for structure-property and synthetic-route studies, with usage governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 12.73
    methanol 11.96
    isopropanol 12.01
    water 0.33
    ethyl acetate 29.08
    n-propanol 11.29
    acetone 43.86
    n-butanol 13.6
    acetonitrile 38.58
    DMF 35.39
    toluene 8.47
    isobutanol 9.8
    1,4-dioxane 47.62
    methyl acetate 27.44
    THF 89.8
    2-butanone 31.23
    n-pentanol 14.92
    sec-butanol 10.04
    n-hexane 0.38
    ethylene glycol 7.18
    NMP 19.29
    cyclohexane 1.07
    DMSO 89.23
    n-butyl acetate 19.35
    n-octanol 12.64
    chloroform 158.15
    n-propyl acetate 24.28
    acetic acid 55.97
    dichloromethane 135.95
    cyclohexanone 42.28
    propylene glycol 5.91
    isopropyl acetate 28.33
    DMAc 68.43
    2-ethoxyethanol 53.75
    isopentanol 16.82
    n-heptane 0.94
    ethyl formate 24.35
    1,2-dichloroethane 56.82
    n-hexanol 12.66
    2-methoxyethanol 50.88
    isobutyl acetate 24.18
    tetrachloromethane 11.52
    n-pentyl acetate 23.05
    transcutol 110.01
    n-heptanol 13.04
    ethylbenzene 5.27
    MIBK 26.41
    2-propoxyethanol 49.77
    tert-butanol 15.8
    MTBE 12.49
    2-butoxyethanol 38.06
    propionic acid 19.31
    o-xylene 5.44
    formic acid 23.69
    diethyl ether 14.59
    m-xylene 5.84
    p-xylene 7.79
    chlorobenzene 19.48
    dimethyl carbonate 25.09
    n-octane 0.92
    formamide 37.97
    cyclopentanone 48.92
    2-pentanone 27.36
    anisole 17.52
    cyclopentyl methyl ether 18.14
    gamma-butyrolactone 55.44
    1-methoxy-2-propanol 39.61
    pyridine 36.96
    3-pentanone 21.16
    furfural 56.64
    n-dodecane 1.37
    diethylene glycol 44.54
    diisopropyl ether 5.99
    tert-amyl alcohol 12.42
    acetylacetone 51.87
    n-hexadecane 1.57
    acetophenone 24.1
    methyl propionate 22.9
    isopentyl acetate 24.52
    trichloroethylene 119.7
    n-nonanol 15.08
    cyclohexanol 12.01
    benzyl alcohol 21.57
    2-ethylhexanol 10.57
    isooctanol 12.95
    dipropyl ether 12.04
    1,2-dichlorobenzene 24.0
    ethyl lactate 21.68
    propylene carbonate 34.08
    n-methylformamide 22.02
    2-pentanol 9.55
    n-pentane 0.42
    1-propoxy-2-propanol 31.6
    1-methoxy-2-propyl acetate 37.86
    2-(2-methoxypropoxy) propanol 42.2
    mesitylene 4.04
    ε-caprolactone 34.17
    p-cymene 6.13
    epichlorohydrin 85.03
    1,1,1-trichloroethane 44.3
    2-aminoethanol 10.54
    morpholine-4-carbaldehyde 48.02
    sulfolane 54.85
    2,2,4-trimethylpentane 0.62
    2-methyltetrahydrofuran 24.71
    n-hexyl acetate 27.16
    isooctane 0.5
    2-(2-butoxyethoxy)ethanol 51.11
    sec-butyl acetate 19.48
    tert-butyl acetate 28.33
    decalin 0.96
    glycerin 17.07
    diglyme 92.53
    acrylic acid 22.51
    isopropyl myristate 15.61
    n-butyric acid 34.81
    acetyl acetate 38.22
    di(2-ethylhexyl) phthalate 18.21
    ethyl propionate 21.83
    nitromethane 97.3
    1,2-diethoxyethane 35.26
    benzonitrile 29.74
    trioctyl phosphate 13.82
    1-bromopropane 17.77
    gamma-valerolactone 71.84
    n-decanol 11.69
    triethyl phosphate 18.17
    4-methyl-2-pentanol 10.09
    propionitrile 26.12
    vinylene carbonate 39.92
    1,1,2-trichlorotrifluoroethane 66.02
    DMS 24.1
    cumene 4.8
    2-octanol 9.84
    2-hexanone 25.82
    octyl acetate 18.35
    limonene 6.6
    1,2-dimethoxyethane 75.27
    ethyl orthosilicate 17.09
    tributyl phosphate 16.79
    diacetone alcohol 33.29
    N,N-dimethylaniline 12.29
    acrylonitrile 36.78
    aniline 13.51
    1,3-propanediol 23.97
    bromobenzene 21.01
    dibromomethane 64.07
    1,1,2,2-tetrachloroethane 83.08
    2-methyl-cyclohexyl acetate 21.86
    tetrabutyl urea 22.32
    diisobutyl methanol 7.86
    2-phenylethanol 22.4
    styrene 6.08
    dioctyl adipate 24.62
    dimethyl sulfate 39.0
    ethyl butyrate 21.29
    methyl lactate 20.45
    butyl lactate 23.59
    diethyl carbonate 19.25
    propanediol butyl ether 26.47
    triethyl orthoformate 21.34
    p-tert-butyltoluene 5.26
    methyl 4-tert-butylbenzoate 31.74
    morpholine 42.41
    tert-butylamine 6.91
    n-dodecanol 9.37
    dimethoxymethane 54.47
    ethylene carbonate 35.2
    cyrene 37.34
    2-ethoxyethyl acetate 37.82
    2-ethylhexyl acetate 17.59
    1,2,4-trichlorobenzene 26.06
    4-methylpyridine 25.29
    dibutyl ether 15.24
    2,6-dimethyl-4-heptanol 7.86
    DEF 27.45
    dimethyl isosorbide 57.26
    tetrachloroethylene 49.4
    eugenol 35.46
    triacetin 41.06
    span 80 27.04
    1,4-butanediol 15.18
    1,1-dichloroethane 44.42
    2-methyl-1-pentanol 16.39
    methyl formate 23.93
    2-methyl-1-butanol 12.83
    n-decane 2.06
    butyronitrile 25.99
    3,7-dimethyl-1-octanol 13.75
    1-chlorooctane 8.25
    1-chlorotetradecane 4.4
    n-nonane 1.57
    undecane 1.62
    tert-butylcyclohexane 0.8
    cyclooctane 0.53
    cyclopentanol 11.73
    tetrahydropyran 26.2
    tert-amyl methyl ether 10.66
    2,5,8-trioxanonane 73.41
    1-hexene 2.42
    2-isopropoxyethanol 38.62
    2,2,2-trifluoroethanol 35.33
    methyl butyrate 25.95

    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