Yakuchinone A

Overview IFRA Request a quote

  • Identifiers

    CAS number
    78954-23-1

    Molecular formula
    C20H24O3

    SMILES
    COC1=C(C=CC(=C1)CCC(=O)CCCCC2=CC=CC=C2)O

    Safety labels

  • Odor profile

    Fragrance
    Spicy 50.58%
    Sweet 44.02%
    Balsamic 40.32%
    Floral 38.23%
    Vanilla 35.61%
    Warm 28.01%
    Woody 27.36%
    Fruity 26.63%
    Powdery 25.08%
    Savory 24.54%

     

    Flavor
    Spicy 43.24%
    Herbal 43.16%
    Woody 40.6%
    Sweet 40.1%
    Balsam 39.1%
    Floral 35.05%
    Mild 28.28%
    Spice 26.64%
    Warm 26.16%
    Clove 24.95%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    10.19 (weak base)

    Molecular weight
    312.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    489°C

    Flash point

    • 183.66 ˚C est.

  • Synonyms

    • yakuchinone A
    • Yakuchinone-A
    • 78954-23-1
    • 3-Heptanone, 1-(4-hydroxy-3-methoxyphenyl)-7-phenyl-
    • 2X58Y9JC7L
    • DTXSID50229406
    • RefChem:195587
    • DTXCID30151897
    • 1-(4-hydroxy-3-methoxyphenyl)-7-phenylheptan-3-one
    • 1-(4'-Hydroxy-3'-methoxyphenyl)-7-phenyl-3-heptanone
    • CHEMBL4545194
    • 1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3-heptanone
    • 1-(4-hydroxy-3-methoxy-phenyl)-7-phenyl-heptan-3-one
    • 1-[4-hydroxy-3-methoxyphenyl]-7-phenyl-3-heptanone
    • MFCD30533823
    • UNII-2X58Y9JC7L
    • orb1305481
    • SCHEMBL3677507
    • SCHEMBL29497123
    • CHEBI:66033
    • EX-A6680
    • BDBM50608777
    • AKOS028111033
    • EBC-617556
    • DA-59206
    • HY-123386
    • CS-0082599
    • C20211
    • G81060
    • Q27134537
    • 78954-23-1

  • Applications

    Yakuchinone A (CAS 78954-23-1) is a natural diarylheptanoid that can serve as a scaffold in pharmaceutical research and in the synthesis of related diarylheptanoid derivatives, serving as a reference compound and a precursor for exploring bioactive structures; it is also studied in natural product chemistry as a representative metabolite to help identify plant constituents and to understand biosynthetic pathways within plants. In cosmetics and personal care, Yakuchinone A may be evaluated as a potential antioxidant or stabilizing ingredient in formulations, but its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 95.22
    methanol 156.61
    isopropanol 50.53
    water 0.05
    ethyl acetate 138.08
    n-propanol 61.05
    acetone 200.51
    n-butanol 41.22
    acetonitrile 88.29
    DMF 75.12
    toluene 30.35
    isobutanol 27.36
    1,4-dioxane 310.75
    methyl acetate 117.64
    THF 560.45
    2-butanone 120.19
    n-pentanol 37.6
    sec-butanol 36.15
    n-hexane 0.47
    ethylene glycol 15.58
    NMP 27.61
    cyclohexane 1.96
    DMSO 666.02
    n-butyl acetate 46.52
    n-octanol 16.16
    chloroform 305.23
    n-propyl acetate 70.45
    acetic acid 130.25
    dichloromethane 378.37
    cyclohexanone 133.41
    propylene glycol 38.32
    isopropyl acetate 69.39
    DMAc 150.28
    2-ethoxyethanol 150.73
    isopentanol 32.1
    n-heptane 1.09
    ethyl formate 66.21
    1,2-dichloroethane 255.06
    n-hexanol 25.86
    2-methoxyethanol 206.07
    isobutyl acetate 44.68
    tetrachloromethane 13.62
    n-pentyl acetate 37.54
    transcutol 489.64
    n-heptanol 18.72
    ethylbenzene 16.32
    MIBK 56.59
    2-propoxyethanol 100.78
    tert-butanol 75.0
    MTBE 53.43
    2-butoxyethanol 64.84
    propionic acid 57.97
    o-xylene 15.18
    formic acid 38.23
    diethyl ether 50.1
    m-xylene 14.53
    p-xylene 18.42
    chlorobenzene 48.41
    dimethyl carbonate 46.6
    n-octane 1.1
    formamide 100.42
    cyclopentanone 168.21
    2-pentanone 85.4
    anisole 63.37
    cyclopentyl methyl ether 58.36
    gamma-butyrolactone 177.64
    1-methoxy-2-propanol 124.69
    pyridine 131.92
    3-pentanone 54.96
    furfural 143.64
    n-dodecane 1.44
    diethylene glycol 88.42
    diisopropyl ether 10.21
    tert-amyl alcohol 44.66
    acetylacetone 180.78
    n-hexadecane 1.63
    acetophenone 64.2
    methyl propionate 73.0
    isopentyl acetate 49.43
    trichloroethylene 360.73
    n-nonanol 18.11
    cyclohexanol 33.1
    benzyl alcohol 53.01
    2-ethylhexanol 17.11
    isooctanol 18.65
    dipropyl ether 26.17
    1,2-dichlorobenzene 49.16
    ethyl lactate 37.0
    propylene carbonate 76.62
    n-methylformamide 62.69
    2-pentanol 21.53
    n-pentane 0.31
    1-propoxy-2-propanol 64.33
    1-methoxy-2-propyl acetate 82.87
    2-(2-methoxypropoxy) propanol 72.24
    mesitylene 8.99
    ε-caprolactone 97.82
    p-cymene 10.57
    epichlorohydrin 356.64
    1,1,1-trichloroethane 103.88
    2-aminoethanol 40.68
    morpholine-4-carbaldehyde 103.3
    sulfolane 186.97
    2,2,4-trimethylpentane 1.14
    2-methyltetrahydrofuran 104.7
    n-hexyl acetate 44.11
    isooctane 0.89
    2-(2-butoxyethoxy)ethanol 107.8
    sec-butyl acetate 46.14
    tert-butyl acetate 79.62
    decalin 2.28
    glycerin 53.27
    diglyme 249.75
    acrylic acid 50.26
    isopropyl myristate 21.66
    n-butyric acid 88.69
    acetyl acetate 93.98
    di(2-ethylhexyl) phthalate 23.28
    ethyl propionate 52.77
    nitromethane 331.48
    1,2-diethoxyethane 115.65
    benzonitrile 53.94
    trioctyl phosphate 15.53
    1-bromopropane 51.56
    gamma-valerolactone 224.12
    n-decanol 14.11
    triethyl phosphate 28.49
    4-methyl-2-pentanol 15.5
    propionitrile 57.81
    vinylene carbonate 75.71
    1,1,2-trichlorotrifluoroethane 155.66
    DMS 53.59
    cumene 11.05
    2-octanol 11.78
    2-hexanone 62.75
    octyl acetate 26.01
    limonene 13.78
    1,2-dimethoxyethane 234.92
    ethyl orthosilicate 27.44
    tributyl phosphate 20.68
    diacetone alcohol 95.53
    N,N-dimethylaniline 33.97
    acrylonitrile 82.42
    aniline 41.22
    1,3-propanediol 77.79
    bromobenzene 49.01
    dibromomethane 169.26
    1,1,2,2-tetrachloroethane 266.56
    2-methyl-cyclohexyl acetate 40.7
    tetrabutyl urea 28.18
    diisobutyl methanol 14.56
    2-phenylethanol 43.32
    styrene 22.4
    dioctyl adipate 40.6
    dimethyl sulfate 76.21
    ethyl butyrate 44.3
    methyl lactate 43.33
    butyl lactate 35.85
    diethyl carbonate 36.82
    propanediol butyl ether 52.55
    triethyl orthoformate 38.69
    p-tert-butyltoluene 10.02
    methyl 4-tert-butylbenzoate 60.11
    morpholine 254.4
    tert-butylamine 23.32
    n-dodecanol 11.34
    dimethoxymethane 168.68
    ethylene carbonate 65.64
    cyrene 62.7
    2-ethoxyethyl acetate 82.7
    2-ethylhexyl acetate 32.75
    1,2,4-trichlorobenzene 54.32
    4-methylpyridine 69.72
    dibutyl ether 29.5
    2,6-dimethyl-4-heptanol 14.56
    DEF 58.14
    dimethyl isosorbide 122.7
    tetrachloroethylene 141.27
    eugenol 61.42
    triacetin 72.62
    span 80 47.38
    1,4-butanediol 32.54
    1,1-dichloroethane 134.84
    2-methyl-1-pentanol 32.64
    methyl formate 67.0
    2-methyl-1-butanol 25.88
    n-decane 2.28
    butyronitrile 54.85
    3,7-dimethyl-1-octanol 20.04
    1-chlorooctane 11.56
    1-chlorotetradecane 5.35
    n-nonane 1.77
    undecane 1.72
    tert-butylcyclohexane 2.05
    cyclooctane 0.63
    cyclopentanol 32.97
    tetrahydropyran 169.67
    tert-amyl methyl ether 31.08
    2,5,8-trioxanonane 167.63
    1-hexene 5.15
    2-isopropoxyethanol 85.52
    2,2,2-trifluoroethanol 36.13
    methyl butyrate 70.39

    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