1-(4-Hydroxy-3-methoxyphenyl)-7-phenylheptane-3,5-dione

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  • Identifiers

    CAS number
    83161-94-8

    Molecular formula
    C20H22O4

    SMILES
    COC1=C(C=CC(=C1)CCC(=O)CC(=O)CCC2=CC=CC=C2)O

    Safety labels

  • Odor profile

    Fragrance
    Sweet 50.04%
    Spicy 45.37%
    Vanilla 41.76%
    Balsamic 38.11%
    Fruity 34.83%
    Floral 33.29%
    Woody 31.97%
    Powdery 30.9%
    Dry 28.48%
    Creamy 28.25%

     

    Flavor
    Sweet 49.52%
    Floral 29.98%
    Fruity 28.77%
    Mild 27.24%
    Balsam 27.02%
    Woody 25.46%
    Odorless 24.96%
    Powdery 24.38%
    Spicy 24.31%
    Herbal 24.27%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    9.5 (weak base)

    Molecular weight
    326.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    557°C

    Flash point

    • 202.71 ˚C est.

  • Synonyms

    • 1-(4-HYDROXY-3-METHOXYPHENYL)-7-PHENYLHEPTANE-3,5-DIONE
    • 1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione
    • 83161-94-8
    • CHEMBL5271840
    • SCHEMBL11032227
    • DTXSID80537344
    • CHEBI:175170
    • 1-(4-hydroxy-3-methoxylphenyl)-7-phenylhepta-3,5-dione
    • 1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione, 9CI
    • 83161-94-8

  • Applications

    1-(4-Hydroxy-3-methoxyphenyl)-7-phenylheptane-3,5-dione (CAS 83161-94-8) is primarily used as an organic synthesis building block in pharmaceutical and fine-chemical R&D; its diaryl 1,3-dicarbonyl framework enables diverse functionalization to access more complex bioactive compounds. It also serves as a versatile intermediate in polymer and coatings research, enabling crosslinking and derivatization for specialty polymers and coating formulations. In dye and pigment chemistry, the aryl-diketone motif provides routes to colorant precursors and related materials. Additionally, it is commonly evaluated as a reactive enolate donor in Knoevenagel-type condensations and related synthetic transformations in analytical and preparative workflows.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 24.6
    methanol 37.21
    isopropanol 18.66
    water 0.03
    ethyl acetate 32.77
    n-propanol 21.06
    acetone 201.38
    n-butanol 11.91
    acetonitrile 42.57
    DMF 128.71
    toluene 8.04
    isobutanol 11.06
    1,4-dioxane 120.04
    methyl acetate 56.29
    THF 740.57
    2-butanone 81.19
    n-pentanol 14.88
    sec-butanol 15.4
    n-hexane 0.18
    ethylene glycol 9.14
    NMP 48.71
    cyclohexane 0.3
    DMSO 1338.95
    n-butyl acetate 16.06
    n-octanol 6.87
    chloroform 109.97
    n-propyl acetate 23.01
    acetic acid 61.14
    dichloromethane 123.13
    cyclohexanone 80.49
    propylene glycol 23.22
    isopropyl acetate 18.35
    DMAc 246.87
    2-ethoxyethanol 68.31
    isopentanol 10.69
    n-heptane 0.3
    ethyl formate 27.31
    1,2-dichloroethane 86.4
    n-hexanol 9.58
    2-methoxyethanol 100.22
    isobutyl acetate 13.9
    tetrachloromethane 3.68
    n-pentyl acetate 10.92
    transcutol 182.26
    n-heptanol 6.71
    ethylbenzene 5.56
    MIBK 22.77
    2-propoxyethanol 52.53
    tert-butanol 29.73
    MTBE 15.34
    2-butoxyethanol 27.74
    propionic acid 29.69
    o-xylene 4.83
    formic acid 23.02
    diethyl ether 11.9
    m-xylene 3.83
    p-xylene 7.13
    chlorobenzene 17.67
    dimethyl carbonate 28.87
    n-octane 0.28
    formamide 59.62
    cyclopentanone 195.0
    2-pentanone 38.39
    anisole 30.05
    cyclopentyl methyl ether 28.58
    gamma-butyrolactone 158.01
    1-methoxy-2-propanol 69.59
    pyridine 61.14
    3-pentanone 27.97
    furfural 89.57
    n-dodecane 0.44
    diethylene glycol 52.05
    diisopropyl ether 2.75
    tert-amyl alcohol 18.37
    acetylacetone 91.73
    n-hexadecane 0.51
    acetophenone 33.32
    methyl propionate 34.1
    isopentyl acetate 16.96
    trichloroethylene 145.69
    n-nonanol 7.78
    cyclohexanol 12.5
    benzyl alcohol 25.96
    2-ethylhexanol 7.02
    isooctanol 6.78
    dipropyl ether 9.75
    1,2-dichlorobenzene 18.95
    ethyl lactate 21.17
    propylene carbonate 44.5
    n-methylformamide 52.67
    2-pentanol 6.33
    n-pentane 0.08
    1-propoxy-2-propanol 32.18
    1-methoxy-2-propyl acetate 36.9
    2-(2-methoxypropoxy) propanol 41.14
    mesitylene 2.41
    ε-caprolactone 47.95
    p-cymene 3.91
    epichlorohydrin 216.82
    1,1,1-trichloroethane 32.65
    2-aminoethanol 19.02
    morpholine-4-carbaldehyde 87.46
    sulfolane 207.28
    2,2,4-trimethylpentane 0.3
    2-methyltetrahydrofuran 73.86
    n-hexyl acetate 16.05
    isooctane 0.2
    2-(2-butoxyethoxy)ethanol 50.35
    sec-butyl acetate 13.87
    tert-butyl acetate 26.01
    decalin 0.63
    glycerin 37.01
    diglyme 115.39
    acrylic acid 29.51
    isopropyl myristate 8.61
    n-butyric acid 27.57
    acetyl acetate 29.53
    di(2-ethylhexyl) phthalate 11.6
    ethyl propionate 20.06
    nitromethane 199.23
    1,2-diethoxyethane 37.75
    benzonitrile 25.6
    trioctyl phosphate 7.2
    1-bromopropane 14.91
    gamma-valerolactone 147.9
    n-decanol 6.08
    triethyl phosphate 14.93
    4-methyl-2-pentanol 5.74
    propionitrile 26.63
    vinylene carbonate 40.62
    1,1,2-trichlorotrifluoroethane 92.95
    DMS 26.52
    cumene 4.02
    2-octanol 4.31
    2-hexanone 29.42
    octyl acetate 10.57
    limonene 5.08
    1,2-dimethoxyethane 129.15
    ethyl orthosilicate 13.36
    tributyl phosphate 9.91
    diacetone alcohol 44.49
    N,N-dimethylaniline 16.76
    acrylonitrile 43.88
    aniline 17.34
    1,3-propanediol 31.61
    bromobenzene 15.48
    dibromomethane 49.73
    1,1,2,2-tetrachloroethane 111.44
    2-methyl-cyclohexyl acetate 18.68
    tetrabutyl urea 15.87
    diisobutyl methanol 5.48
    2-phenylethanol 19.48
    styrene 8.04
    dioctyl adipate 18.95
    dimethyl sulfate 64.34
    ethyl butyrate 17.29
    methyl lactate 29.88
    butyl lactate 16.13
    diethyl carbonate 15.56
    propanediol butyl ether 24.9
    triethyl orthoformate 17.07
    p-tert-butyltoluene 3.51
    methyl 4-tert-butylbenzoate 29.57
    morpholine 129.43
    tert-butylamine 7.62
    n-dodecanol 4.71
    dimethoxymethane 115.25
    ethylene carbonate 32.79
    cyrene 43.42
    2-ethoxyethyl acetate 26.77
    2-ethylhexyl acetate 11.72
    1,2,4-trichlorobenzene 24.32
    4-methylpyridine 36.09
    dibutyl ether 11.2
    2,6-dimethyl-4-heptanol 5.48
    DEF 35.44
    dimethyl isosorbide 73.04
    tetrachloroethylene 47.77
    eugenol 30.53
    triacetin 33.42
    span 80 24.56
    1,4-butanediol 15.54
    1,1-dichloroethane 41.78
    2-methyl-1-pentanol 12.48
    methyl formate 53.33
    2-methyl-1-butanol 9.78
    n-decane 0.72
    butyronitrile 20.78
    3,7-dimethyl-1-octanol 8.18
    1-chlorooctane 4.31
    1-chlorotetradecane 1.95
    n-nonane 0.53
    undecane 0.55
    tert-butylcyclohexane 0.56
    cyclooctane 0.12
    cyclopentanol 23.37
    tetrahydropyran 74.44
    tert-amyl methyl ether 11.54
    2,5,8-trioxanonane 86.29
    1-hexene 2.04
    2-isopropoxyethanol 39.97
    2,2,2-trifluoroethanol 23.91
    methyl butyrate 28.49

    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