Cubebinone

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  • Identifiers

    CAS number
    101751-71-7

    Molecular formula
    C23H26O8

    SMILES
    COC1=CC(=CC2=C1OCO2)C[C@@H]3[C@H](COC3=O)CC4=CC(=C(C(=C4)OC)OC)OC

    Safety labels

  • Odor profile

    Fragrance
    Spicy 47.41%
    Floral 40.59%
    Vanilla 39.49%
    Sweet 30.58%
    Woody 29.33%
    Powdery 28.92%
    Balsamic 28.44%
    Odorless 28.01%
    Warm 23.46%
    Phenolic 22.68%

     

    Flavor
    Bitter 82.94%
    Bland 30.15%
    Parsley 22.22%
    Cedarleaf 21.01%
    Sweet-like 20.66%
    Lovage 19.7%
    Eugenol 19.68%
    Carrot 19.02%
    Ripe apricot 19.01%
    Red fruit 18.65%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    6.35 (neutral)

    Molecular weight
    430.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    848°C

    Flash point

    • 174.41 ˚C est.

  • Synonyms

    • Cubebinone
    • SCHEMBL29477344
    • BFDODNWEBMWJIS-JKSUJKDBSA-N
    • CHEBI:191784
    • DTXSID801109271
    • (3R,4R)-3-((7-Methoxybenzo[d][1,3]dioxol-5-yl)methyl)-4-(3,4,5-trimethoxybenzyl)dihydrofuran-2(3H)-one
    • (3R,4R)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
    • (3R,4R)-Dihydro-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]-2(3H)-furanone
    • 101751-71-7
    • 2(3H)-Furanone, dihydro-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]-, (3R,4R)-
    • 2(3H)-Furanone, dihydro-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]-, (3R-trans)-
    • 101751-71-7

  • Applications

    Cubebinone (CAS 101751-71-7) is a ketone derived from Piper cubeba with applications in fragrance and related industries. It is often evaluated as an odorant or fragrance ingredient in perfumery and cosmetic formulations. It may also be considered as a minor aroma component in food flavor applications. In addition, it can serve as an intermediate in organic synthesis for aroma-related derivatives. It is sometimes used as a scent additive in household products and cleaners, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4.45
    methanol 5.53
    isopropanol 3.61
    water 0.1
    ethyl acetate 10.59
    n-propanol 4.26
    acetone 21.97
    n-butanol 3.96
    acetonitrile 15.48
    DMF 24.13
    toluene 3.0
    isobutanol 3.55
    1,4-dioxane 18.93
    methyl acetate 13.34
    THF 27.93
    2-butanone 15.86
    n-pentanol 4.57
    sec-butanol 3.63
    n-hexane 0.18
    ethylene glycol 3.8
    NMP 21.83
    cyclohexane 0.51
    DMSO 55.02
    n-butyl acetate 8.48
    n-octanol 5.83
    chloroform 42.93
    n-propyl acetate 9.01
    acetic acid 20.96
    dichloromethane 37.62
    cyclohexanone 24.98
    propylene glycol 2.4
    isopropyl acetate 7.89
    DMAc 38.62
    2-ethoxyethanol 16.53
    isopentanol 4.8
    n-heptane 0.33
    ethyl formate 12.16
    1,2-dichloroethane 20.68
    n-hexanol 4.78
    2-methoxyethanol 17.14
    isobutyl acetate 6.89
    tetrachloromethane 5.51
    n-pentyl acetate 11.16
    transcutol 23.17
    n-heptanol 5.91
    ethylbenzene 1.84
    MIBK 9.13
    2-propoxyethanol 17.44
    tert-butanol 5.16
    MTBE 3.49
    2-butoxyethanol 17.33
    propionic acid 9.26
    o-xylene 2.45
    formic acid 13.67
    diethyl ether 4.33
    m-xylene 2.1
    p-xylene 2.87
    chlorobenzene 7.81
    dimethyl carbonate 12.16
    n-octane 0.39
    formamide 20.41
    cyclopentanone 31.3
    2-pentanone 11.08
    anisole 4.81
    cyclopentyl methyl ether 5.92
    gamma-butyrolactone 33.28
    1-methoxy-2-propanol 11.06
    pyridine 16.82
    3-pentanone 9.59
    furfural 31.54
    n-dodecane 0.49
    diethylene glycol 19.0
    diisopropyl ether 1.47
    tert-amyl alcohol 4.72
    acetylacetone 22.58
    n-hexadecane 0.57
    acetophenone 10.24
    methyl propionate 10.45
    isopentyl acetate 9.03
    trichloroethylene 43.42
    n-nonanol 6.57
    cyclohexanol 4.83
    benzyl alcohol 8.05
    2-ethylhexanol 3.91
    isooctanol 5.55
    dipropyl ether 3.24
    1,2-dichlorobenzene 9.5
    ethyl lactate 8.46
    propylene carbonate 17.07
    n-methylformamide 14.26
    2-pentanol 2.38
    n-pentane 0.19
    1-propoxy-2-propanol 10.72
    1-methoxy-2-propyl acetate 12.41
    2-(2-methoxypropoxy) propanol 15.6
    mesitylene 1.45
    ε-caprolactone 19.74
    p-cymene 2.52
    epichlorohydrin 37.97
    1,1,1-trichloroethane 16.38
    2-aminoethanol 4.58
    morpholine-4-carbaldehyde 27.08
    sulfolane 41.03
    2,2,4-trimethylpentane 0.23
    2-methyltetrahydrofuran 10.13
    n-hexyl acetate 11.49
    isooctane 0.15
    2-(2-butoxyethoxy)ethanol 18.01
    sec-butyl acetate 5.32
    tert-butyl acetate 8.28
    decalin 0.37
    glycerin 7.56
    diglyme 33.04
    acrylic acid 12.73
    isopropyl myristate 5.52
    n-butyric acid 11.21
    acetyl acetate 12.9
    di(2-ethylhexyl) phthalate 8.85
    ethyl propionate 7.02
    nitromethane 46.47
    1,2-diethoxyethane 10.22
    benzonitrile 13.62
    trioctyl phosphate 6.86
    1-bromopropane 5.81
    gamma-valerolactone 40.1
    n-decanol 4.92
    triethyl phosphate 6.89
    4-methyl-2-pentanol 2.54
    propionitrile 11.08
    vinylene carbonate 19.84
    1,1,2-trichlorotrifluoroethane 36.05
    DMS 11.74
    cumene 1.65
    2-octanol 4.27
    2-hexanone 10.09
    octyl acetate 7.64
    limonene 2.75
    1,2-dimethoxyethane 22.41
    ethyl orthosilicate 6.04
    tributyl phosphate 7.49
    diacetone alcohol 12.98
    N,N-dimethylaniline 3.75
    acrylonitrile 18.2
    aniline 4.99
    1,3-propanediol 7.89
    bromobenzene 7.14
    dibromomethane 20.35
    1,1,2,2-tetrachloroethane 31.29
    2-methyl-cyclohexyl acetate 8.28
    tetrabutyl urea 11.37
    diisobutyl methanol 2.75
    2-phenylethanol 10.02
    styrene 2.04
    dioctyl adipate 10.11
    dimethyl sulfate 20.19
    ethyl butyrate 7.03
    methyl lactate 9.77
    butyl lactate 10.79
    diethyl carbonate 6.83
    propanediol butyl ether 11.11
    triethyl orthoformate 6.53
    p-tert-butyltoluene 2.1
    methyl 4-tert-butylbenzoate 15.09
    morpholine 16.85
    tert-butylamine 2.2
    n-dodecanol 3.69
    dimethoxymethane 18.82
    ethylene carbonate 16.73
    cyrene 19.64
    2-ethoxyethyl acetate 17.3
    2-ethylhexyl acetate 7.13
    1,2,4-trichlorobenzene 11.37
    4-methylpyridine 11.56
    dibutyl ether 4.88
    2,6-dimethyl-4-heptanol 2.75
    DEF 13.06
    dimethyl isosorbide 23.23
    tetrachloroethylene 22.28
    eugenol 16.01
    triacetin 16.72
    span 80 11.71
    1,4-butanediol 5.58
    1,1-dichloroethane 13.6
    2-methyl-1-pentanol 4.98
    methyl formate 15.64
    2-methyl-1-butanol 4.14
    n-decane 0.76
    butyronitrile 8.97
    3,7-dimethyl-1-octanol 5.08
    1-chlorooctane 3.26
    1-chlorotetradecane 1.61
    n-nonane 0.59
    undecane 0.59
    tert-butylcyclohexane 0.27
    cyclooctane 0.22
    cyclopentanol 5.68
    tetrahydropyran 9.08
    tert-amyl methyl ether 3.24
    2,5,8-trioxanonane 25.57
    1-hexene 0.79
    2-isopropoxyethanol 12.11
    2,2,2-trifluoroethanol 19.62
    methyl butyrate 9.96

    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