(+)-(3R)-1-(3,4-dihydroxyphenyl)-7-phenyl-(6E)-6-hepten-3-ol

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  • Identifiers

    CAS number
    158697-56-4

    Molecular formula
    C19H22O3

    SMILES
    C1=CC=C(C=C1)/C=C/CC[C@H](CCC2=CC(=C(C=C2)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Spicy 51.96%
    Balsamic 44.91%
    Sweet 44.01%
    Floral 38.47%
    Fruity 37.78%
    Vanilla 27.98%
    Odorless 25.23%
    Warm 22.15%
    Bitter 21.57%
    Savory 21.09%

     

    Flavor
    Sweet 50.01%
    Floral 38.17%
    Spicy 36.39%
    Mild 34.71%
    Woody 31.59%
    Bitter 29.64%
    Balsam 28.54%
    Herbal 28.45%
    Green 26.05%
    Fresh 25.38%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.2

    pKa est.
    10.48 (weak base)

    Molecular weight
    298.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    542°C

    Flash point

    • 227.87 ˚C est.

  • Synonyms

    • 158697-56-4
    • 4-((3R,6E)-3-Hydroxy-7-phenyl-6-hepten-1-yl)-1,2-benzenediol
    • 4-[(3R,6E)-3-Hydroxy-7-phenyl-6-hepten-1-yl]-1,2-benzenediol
    • CHEMBL1270049
    • CHEBI:70693
    • DTXSID80873810
    • (+)-(3R)-1-(3,4-dihydroxyphenyl)-7-phenyl-(6E)-6-hepten-3-ol
    • 4-[(3R,6E)-3-hydroxy-7-phenylhept-6-en-1-yl]benzene-1,2-diol
    • Q27139024
    • (3R)-1-(3,4-dihydroxyphenyl)-7-phenyl-(6E)-6-hepten-3-ol
    • (R,E)-4-(3-Hydroxy-7-phenylhept-6-en-1-yl)benzene-1,2-diol
    • 158697-56-4

  • Applications

    CAS 158697-56-4 corresponds to the compound (+)-(3R)-1-(3,4-dihydroxyphenyl)-7-phenyl-(6E)-6-hepten-3-ol and has potential uses across several real-world applications. In perfumery/fragrance, it can serve as a fragrance ingredient or fragrance precursor. In cosmetics/personal care, it may act as an antioxidant and stabilizer for formulations. In polymers/plastics, it can function as an antioxidant and stabilizer in resin systems. In coatings/inks, it can act as an adhesion-promoting additive to improve substrate bonding. In pharmaceutical synthesis, it may be used as a chemical intermediate for the preparation of more complex molecules.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 168.21
    methanol 272.98
    isopropanol 86.94
    water 0.12
    ethyl acetate 121.68
    n-propanol 100.58
    acetone 161.69
    n-butanol 68.03
    acetonitrile 43.31
    DMF 65.62
    toluene 12.23
    isobutanol 36.39
    1,4-dioxane 181.98
    methyl acetate 75.74
    THF 548.44
    2-butanone 102.98
    n-pentanol 41.79
    sec-butanol 59.99
    n-hexane 0.51
    ethylene glycol 23.26
    NMP 14.29
    cyclohexane 0.84
    DMSO 548.99
    n-butyl acetate 21.86
    n-octanol 14.82
    chloroform 18.94
    n-propyl acetate 28.74
    acetic acid 93.32
    dichloromethane 14.25
    cyclohexanone 47.67
    propylene glycol 61.81
    isopropyl acetate 58.18
    DMAc 147.98
    2-ethoxyethanol 167.59
    isopentanol 46.26
    n-heptane 1.26
    ethyl formate 29.83
    1,2-dichloroethane 29.07
    n-hexanol 32.17
    2-methoxyethanol 301.87
    isobutyl acetate 18.48
    tetrachloromethane 3.11
    n-pentyl acetate 19.16
    transcutol 397.82
    n-heptanol 19.22
    ethylbenzene 6.75
    MIBK 57.06
    2-propoxyethanol 112.62
    tert-butanol 121.37
    MTBE 88.04
    2-butoxyethanol 58.12
    propionic acid 46.76
    o-xylene 7.94
    formic acid 38.93
    diethyl ether 67.31
    m-xylene 9.37
    p-xylene 5.95
    chlorobenzene 7.65
    dimethyl carbonate 32.21
    n-octane 0.82
    formamide 115.15
    cyclopentanone 86.89
    2-pentanone 91.16
    anisole 31.34
    cyclopentyl methyl ether 47.63
    gamma-butyrolactone 73.65
    1-methoxy-2-propanol 194.31
    pyridine 48.4
    3-pentanone 42.86
    furfural 49.89
    n-dodecane 0.92
    diethylene glycol 92.79
    diisopropyl ether 13.87
    tert-amyl alcohol 75.74
    acetylacetone 128.66
    n-hexadecane 1.02
    acetophenone 24.5
    methyl propionate 65.99
    isopentyl acetate 26.83
    trichloroethylene 50.03
    n-nonanol 16.49
    cyclohexanol 24.44
    benzyl alcohol 28.43
    2-ethylhexanol 15.55
    isooctanol 17.48
    dipropyl ether 25.22
    1,2-dichlorobenzene 8.13
    ethyl lactate 23.58
    propylene carbonate 28.95
    n-methylformamide 52.28
    2-pentanol 37.7
    n-pentane 0.47
    1-propoxy-2-propanol 72.19
    1-methoxy-2-propyl acetate 57.06
    2-(2-methoxypropoxy) propanol 65.05
    mesitylene 6.17
    ε-caprolactone 39.4
    p-cymene 5.49
    epichlorohydrin 149.6
    1,1,1-trichloroethane 16.98
    2-aminoethanol 67.99
    morpholine-4-carbaldehyde 55.22
    sulfolane 80.69
    2,2,4-trimethylpentane 1.26
    2-methyltetrahydrofuran 87.21
    n-hexyl acetate 25.31
    isooctane 1.15
    2-(2-butoxyethoxy)ethanol 101.53
    sec-butyl acetate 23.65
    tert-butyl acetate 73.9
    decalin 1.22
    glycerin 77.73
    diglyme 178.43
    acrylic acid 34.03
    isopropyl myristate 14.59
    n-butyric acid 70.39
    acetyl acetate 41.48
    di(2-ethylhexyl) phthalate 13.7
    ethyl propionate 30.05
    nitromethane 173.24
    1,2-diethoxyethane 86.74
    benzonitrile 13.91
    trioctyl phosphate 10.81
    1-bromopropane 8.87
    gamma-valerolactone 100.86
    n-decanol 13.43
    triethyl phosphate 13.16
    4-methyl-2-pentanol 25.18
    propionitrile 28.2
    vinylene carbonate 21.18
    1,1,2-trichlorotrifluoroethane 87.26
    DMS 24.44
    cumene 5.27
    2-octanol 10.89
    2-hexanone 33.48
    octyl acetate 16.9
    limonene 7.26
    1,2-dimethoxyethane 190.58
    ethyl orthosilicate 14.85
    tributyl phosphate 11.8
    diacetone alcohol 111.38
    N,N-dimethylaniline 18.93
    acrylonitrile 33.1
    aniline 24.75
    1,3-propanediol 118.06
    bromobenzene 5.98
    dibromomethane 7.48
    1,1,2,2-tetrachloroethane 48.53
    2-methyl-cyclohexyl acetate 19.38
    tetrabutyl urea 16.55
    diisobutyl methanol 15.31
    2-phenylethanol 26.02
    styrene 7.04
    dioctyl adipate 22.72
    dimethyl sulfate 44.07
    ethyl butyrate 21.0
    methyl lactate 43.71
    butyl lactate 24.03
    diethyl carbonate 14.39
    propanediol butyl ether 48.9
    triethyl orthoformate 19.99
    p-tert-butyltoluene 6.46
    methyl 4-tert-butylbenzoate 37.46
    morpholine 192.11
    tert-butylamine 38.74
    n-dodecanol 10.48
    dimethoxymethane 195.47
    ethylene carbonate 20.46
    cyrene 41.98
    2-ethoxyethyl acetate 46.61
    2-ethylhexyl acetate 14.85
    1,2,4-trichlorobenzene 11.69
    4-methylpyridine 24.81
    dibutyl ether 20.03
    2,6-dimethyl-4-heptanol 15.31
    DEF 41.8
    dimethyl isosorbide 87.92
    tetrachloroethylene 28.86
    eugenol 38.51
    triacetin 36.83
    span 80 41.62
    1,4-butanediol 32.64
    1,1-dichloroethane 17.39
    2-methyl-1-pentanol 33.36
    methyl formate 38.79
    2-methyl-1-butanol 37.04
    n-decane 1.47
    butyronitrile 28.21
    3,7-dimethyl-1-octanol 17.96
    1-chlorooctane 6.37
    1-chlorotetradecane 3.01
    n-nonane 1.14
    undecane 1.12
    tert-butylcyclohexane 1.4
    cyclooctane 0.53
    cyclopentanol 28.4
    tetrahydropyran 108.25
    tert-amyl methyl ether 55.65
    2,5,8-trioxanonane 129.21
    1-hexene 3.73
    2-isopropoxyethanol 90.64
    2,2,2-trifluoroethanol 19.89
    methyl butyrate 31.86

    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