5-Hydroxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone

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  • Identifiers

    CAS number
    83161-96-0

    Molecular formula
    C19H22O3

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

    Safety labels

  • Odor profile

    Fragrance
    Sweet 59.99%
    Floral 54.47%
    Fruity 43.8%
    Balsamic 43.79%
    Spicy 37.79%
    Honey 30.6%
    Rose 30.37%
    Grape 25.32%
    Vanilla 25.05%
    Powdery 24.78%

     

    Flavor
    Sweet 55.38%
    Floral 41.32%
    Mild 38.89%
    Fruity 38.29%
    Balsam 28.23%
    Odorless 25.72%
    Herbal 23.79%
    Bitter 23.53%
    Woody 23.36%
    Spicy 23.23%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    9.57 (weak base)

    Molecular weight
    298.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    501°C

    Flash point

    • 214.11 ˚C est.

  • Synonyms

    • 5-hydroxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone
    • 5-hydroxy-7-(4-hydroxyphenyl)-1-phenylheptan-3-one
    • 83161-96-0
    • RefChem:102835
    • CHEMBL490271
    • SCHEMBL27687808
    • CHEBI:174841
    • DTXSID301228412
    • 5-hydroxy-1-phenyl-7-(4-hydroxyphenyl)-3-heptanone
    • (+/-)-5-hydroxy-7-(4'-hydroxyphenyl)-1-phenyl-3-heptanone
    • 83161-96-0

  • Applications

    Chemical name: 5-Hydroxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone; CAS number: 83161-96-0 is used primarily as an intermediate and odorant in fragrance chemistry, serving as a building block for more complex scent formulations. It may be employed in cosmetics and personal care products as a perfumery ingredient or scent modifier to achieve specific fragrance profiles. The compound can be evaluated for use in household cleaning products and other consumer goods as a fragrance additive to enhance aroma. In industrial manufacturing, it is considered as a fragrance-related intermediate suitable for coatings, inks, or specialty polymers where odor contribution is desired. It may also be explored as a precursor in flavor/aroma development in controlled applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 47.14
    methanol 140.34
    isopropanol 21.56
    water 0.22
    ethyl acetate 28.32
    n-propanol 24.06
    acetone 92.63
    n-butanol 15.79
    acetonitrile 25.3
    DMF 78.38
    toluene 2.53
    isobutanol 10.58
    1,4-dioxane 108.86
    methyl acetate 33.56
    THF 264.81
    2-butanone 40.95
    n-pentanol 17.38
    sec-butanol 11.64
    n-hexane 0.06
    ethylene glycol 25.75
    NMP 20.49
    cyclohexane 0.08
    DMSO 646.2
    n-butyl acetate 13.86
    n-octanol 7.55
    chloroform 13.82
    n-propyl acetate 18.46
    acetic acid 76.77
    dichloromethane 8.98
    cyclohexanone 37.7
    propylene glycol 62.69
    isopropyl acetate 19.67
    DMAc 185.37
    2-ethoxyethanol 134.6
    isopentanol 15.55
    n-heptane 0.18
    ethyl formate 20.74
    1,2-dichloroethane 13.27
    n-hexanol 12.73
    2-methoxyethanol 200.95
    isobutyl acetate 14.21
    tetrachloromethane 1.32
    n-pentyl acetate 9.27
    transcutol 463.05
    n-heptanol 9.02
    ethylbenzene 2.44
    MIBK 25.32
    2-propoxyethanol 94.79
    tert-butanol 33.83
    MTBE 13.34
    2-butoxyethanol 42.76
    propionic acid 30.2
    o-xylene 2.32
    formic acid 48.06
    diethyl ether 6.82
    m-xylene 2.51
    p-xylene 2.95
    chlorobenzene 5.29
    dimethyl carbonate 23.76
    n-octane 0.12
    formamide 98.64
    cyclopentanone 65.68
    2-pentanone 26.08
    anisole 24.87
    cyclopentyl methyl ether 14.83
    gamma-butyrolactone 74.22
    1-methoxy-2-propanol 133.96
    pyridine 27.26
    3-pentanone 14.3
    furfural 63.17
    n-dodecane 0.26
    diethylene glycol 109.26
    diisopropyl ether 2.38
    tert-amyl alcohol 18.14
    acetylacetone 87.55
    n-hexadecane 0.29
    acetophenone 24.95
    methyl propionate 24.7
    isopentyl acetate 17.57
    trichloroethylene 31.55
    n-nonanol 8.62
    cyclohexanol 8.25
    benzyl alcohol 24.33
    2-ethylhexanol 7.45
    isooctanol 8.21
    dipropyl ether 9.45
    1,2-dichlorobenzene 7.2
    ethyl lactate 25.36
    propylene carbonate 31.36
    n-methylformamide 47.77
    2-pentanol 6.8
    n-pentane 0.03
    1-propoxy-2-propanol 53.85
    1-methoxy-2-propyl acetate 47.04
    2-(2-methoxypropoxy) propanol 62.01
    mesitylene 1.89
    ε-caprolactone 29.85
    p-cymene 2.9
    epichlorohydrin 105.24
    1,1,1-trichloroethane 8.36
    2-aminoethanol 53.38
    morpholine-4-carbaldehyde 79.08
    sulfolane 99.78
    2,2,4-trimethylpentane 0.17
    2-methyltetrahydrofuran 27.86
    n-hexyl acetate 15.42
    isooctane 0.18
    2-(2-butoxyethoxy)ethanol 95.13
    sec-butyl acetate 13.13
    tert-butyl acetate 29.85
    decalin 0.26
    glycerin 92.65
    diglyme 189.62
    acrylic acid 30.16
    isopropyl myristate 8.38
    n-butyric acid 35.4
    acetyl acetate 25.5
    di(2-ethylhexyl) phthalate 12.19
    ethyl propionate 16.81
    nitromethane 179.84
    1,2-diethoxyethane 57.6
    benzonitrile 15.78
    trioctyl phosphate 7.16
    1-bromopropane 1.89
    gamma-valerolactone 110.03
    n-decanol 6.7
    triethyl phosphate 12.89
    4-methyl-2-pentanol 7.81
    propionitrile 13.33
    vinylene carbonate 27.36
    1,1,2-trichlorotrifluoroethane 94.02
    DMS 22.13
    cumene 2.55
    2-octanol 4.42
    2-hexanone 21.11
    octyl acetate 10.25
    limonene 3.16
    1,2-dimethoxyethane 175.65
    ethyl orthosilicate 12.29
    tributyl phosphate 9.72
    diacetone alcohol 61.78
    N,N-dimethylaniline 14.16
    acrylonitrile 23.49
    aniline 10.57
    1,3-propanediol 75.83
    bromobenzene 3.77
    dibromomethane 3.8
    1,1,2,2-tetrachloroethane 32.16
    2-methyl-cyclohexyl acetate 18.77
    tetrabutyl urea 15.36
    diisobutyl methanol 6.23
    2-phenylethanol 19.96
    styrene 3.17
    dioctyl adipate 18.64
    dimethyl sulfate 46.66
    ethyl butyrate 15.53
    methyl lactate 42.09
    butyl lactate 20.25
    diethyl carbonate 14.14
    propanediol butyl ether 45.18
    triethyl orthoformate 17.38
    p-tert-butyltoluene 2.83
    methyl 4-tert-butylbenzoate 31.17
    morpholine 105.56
    tert-butylamine 7.61
    n-dodecanol 4.86
    dimethoxymethane 121.08
    ethylene carbonate 23.34
    cyrene 49.12
    2-ethoxyethyl acetate 29.84
    2-ethylhexyl acetate 10.82
    1,2,4-trichlorobenzene 10.34
    4-methylpyridine 15.06
    dibutyl ether 10.38
    2,6-dimethyl-4-heptanol 6.23
    DEF 25.29
    dimethyl isosorbide 95.78
    tetrachloroethylene 15.9
    eugenol 36.93
    triacetin 36.63
    span 80 37.34
    1,4-butanediol 28.66
    1,1-dichloroethane 6.17
    2-methyl-1-pentanol 16.34
    methyl formate 44.03
    2-methyl-1-butanol 10.96
    n-decane 0.37
    butyronitrile 12.04
    3,7-dimethyl-1-octanol 9.34
    1-chlorooctane 2.55
    1-chlorotetradecane 1.24
    n-nonane 0.25
    undecane 0.3
    tert-butylcyclohexane 0.32
    cyclooctane 0.05
    cyclopentanol 11.63
    tetrahydropyran 25.95
    tert-amyl methyl ether 9.32
    2,5,8-trioxanonane 133.36
    1-hexene 0.62
    2-isopropoxyethanol 67.01
    2,2,2-trifluoroethanol 21.88
    methyl butyrate 23.04

    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