(S,E)-4-(3-Hydroxy-7-Phenylhept-6-Enyl)Phenol

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  • Identifiers

    CAS number
    158697-54-2

    Molecular formula
    C19H22O2

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

    Safety labels

  • Odor profile

    Fragrance
    Floral 73.41%
    Sweet 63.57%
    Balsamic 56.74%
    Fruity 52.57%
    Spicy 47.39%
    Rose 44.21%
    Honey 32.84%
    Herbal 29.32%
    Cinnamon 29.31%
    Jasmin 25.01%

     

    Flavor
    Sweet 51.25%
    Floral 42.52%
    Green 41.0%
    Balsam 36.28%
    Spicy 31.34%
    Mild 31.23%
    Fresh 31.03%
    Herbal 27.85%
    Spice 25.64%
    Woody 24.93%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.5

    pKa est.
    9.79 (weak base)

    Molecular weight
    282.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    473°C

    Flash point

    • 214.03 ˚C est.

  • Synonyms

    • RefChem:1051217
    • (S,E)-4-(3-hydroxy-7-phenylhept-6-enyl)phenol
    • 4-((E,3S)-3-hydroxy-7-phenylhept-6-enyl)phenol
    • CHEMBL459445
    • 4-[(3S,6E)-3-hydroxy-7-phenylhept-6-en-1-yl]phenol
    • DTXSID901185268
    • (I+/-S)-4-Hydroxy-I+/--[(3E)-4-phenyl-3-buten-1-yl]benzenepropanol
    • 158697-54-2
    • 158697-54-2

  • Applications

    (S,E)-4-(3-Hydroxy-7-Phenylhept-6-Enyl)Phenol, CAS 158697-54-2, is a phenolic compound with a long alkenyl side chain that is commonly considered a fragrance ingredient and a synthetic intermediate for industrial formulations. Potential applications include serving as an odorant or fragrance component in perfumery and personal care; acting as a building block or intermediate in fragrance synthesis for industrial manufacturing; functioning as a fragrance additive in household products; serving as a precursor for polymer/plastic applications; and used as a fragrance additive for coatings and inks where a specific scent profile is desired, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 207.87
    methanol 274.53
    isopropanol 92.04
    water 0.05
    ethyl acetate 166.08
    n-propanol 111.94
    acetone 74.31
    n-butanol 81.62
    acetonitrile 63.65
    DMF 31.76
    toluene 20.77
    isobutanol 44.11
    1,4-dioxane 358.97
    methyl acetate 95.66
    THF 487.45
    2-butanone 102.5
    n-pentanol 61.64
    sec-butanol 61.16
    n-hexane 0.87
    ethylene glycol 18.64
    NMP 9.19
    cyclohexane 1.46
    DMSO 323.34
    n-butyl acetate 48.31
    n-octanol 17.75
    chloroform 72.35
    n-propyl acetate 52.15
    acetic acid 71.5
    dichloromethane 53.37
    cyclohexanone 54.38
    propylene glycol 67.05
    isopropyl acetate 79.09
    DMAc 100.13
    2-ethoxyethanol 216.87
    isopentanol 62.42
    n-heptane 2.04
    ethyl formate 41.04
    1,2-dichloroethane 68.82
    n-hexanol 47.28
    2-methoxyethanol 304.68
    isobutyl acetate 37.64
    tetrachloromethane 6.5
    n-pentyl acetate 26.94
    transcutol 806.09
    n-heptanol 22.28
    ethylbenzene 11.64
    MIBK 65.82
    2-propoxyethanol 177.83
    tert-butanol 102.35
    MTBE 113.4
    2-butoxyethanol 74.56
    propionic acid 46.58
    o-xylene 10.85
    formic acid 24.37
    diethyl ether 114.61
    m-xylene 14.26
    p-xylene 10.11
    chlorobenzene 16.5
    dimethyl carbonate 31.96
    n-octane 1.06
    formamide 60.81
    cyclopentanone 63.22
    2-pentanone 88.89
    anisole 56.16
    cyclopentyl methyl ether 55.82
    gamma-butyrolactone 66.99
    1-methoxy-2-propanol 227.09
    pyridine 76.39
    3-pentanone 48.0
    furfural 60.71
    n-dodecane 1.33
    diethylene glycol 126.22
    diisopropyl ether 20.29
    tert-amyl alcohol 68.27
    acetylacetone 119.35
    n-hexadecane 1.5
    acetophenone 36.4
    methyl propionate 75.88
    isopentyl acetate 52.08
    trichloroethylene 111.02
    n-nonanol 19.51
    cyclohexanol 29.32
    benzyl alcohol 39.53
    2-ethylhexanol 25.41
    isooctanol 20.81
    dipropyl ether 56.77
    1,2-dichlorobenzene 16.88
    ethyl lactate 31.97
    propylene carbonate 40.43
    n-methylformamide 34.77
    2-pentanol 44.88
    n-pentane 0.7
    1-propoxy-2-propanol 116.59
    1-methoxy-2-propyl acetate 97.86
    2-(2-methoxypropoxy) propanol 96.61
    mesitylene 8.71
    ε-caprolactone 51.99
    p-cymene 9.38
    epichlorohydrin 196.13
    1,1,1-trichloroethane 37.66
    2-aminoethanol 61.77
    morpholine-4-carbaldehyde 65.57
    sulfolane 68.78
    2,2,4-trimethylpentane 1.83
    2-methyltetrahydrofuran 101.72
    n-hexyl acetate 36.61
    isooctane 1.75
    2-(2-butoxyethoxy)ethanol 158.14
    sec-butyl acetate 40.54
    tert-butyl acetate 91.3
    decalin 2.03
    glycerin 72.82
    diglyme 302.09
    acrylic acid 31.11
    isopropyl myristate 21.87
    n-butyric acid 89.64
    acetyl acetate 57.82
    di(2-ethylhexyl) phthalate 20.13
    ethyl propionate 50.23
    nitromethane 127.46
    1,2-diethoxyethane 204.14
    benzonitrile 23.52
    trioctyl phosphate 13.58
    1-bromopropane 23.51
    gamma-valerolactone 113.89
    n-decanol 15.59
    triethyl phosphate 22.81
    4-methyl-2-pentanol 31.54
    propionitrile 42.48
    vinylene carbonate 32.52
    1,1,2-trichlorotrifluoroethane 106.28
    DMS 34.47
    cumene 9.42
    2-octanol 12.47
    2-hexanone 54.21
    octyl acetate 23.88
    limonene 12.13
    1,2-dimethoxyethane 300.1
    ethyl orthosilicate 26.21
    tributyl phosphate 17.28
    diacetone alcohol 112.24
    N,N-dimethylaniline 28.67
    acrylonitrile 41.54
    aniline 31.8
    1,3-propanediol 111.61
    bromobenzene 14.57
    dibromomethane 27.6
    1,1,2,2-tetrachloroethane 102.57
    2-methyl-cyclohexyl acetate 36.64
    tetrabutyl urea 22.28
    diisobutyl methanol 23.05
    2-phenylethanol 39.42
    styrene 12.96
    dioctyl adipate 35.62
    dimethyl sulfate 39.21
    ethyl butyrate 45.49
    methyl lactate 47.87
    butyl lactate 32.04
    diethyl carbonate 30.37
    propanediol butyl ether 63.87
    triethyl orthoformate 40.67
    p-tert-butyltoluene 10.5
    methyl 4-tert-butylbenzoate 50.68
    morpholine 322.28
    tert-butylamine 39.82
    n-dodecanol 12.31
    dimethoxymethane 198.09
    ethylene carbonate 31.2
    cyrene 54.3
    2-ethoxyethyl acetate 74.46
    2-ethylhexyl acetate 31.66
    1,2,4-trichlorobenzene 22.56
    4-methylpyridine 36.46
    dibutyl ether 40.64
    2,6-dimethyl-4-heptanol 23.05
    DEF 45.69
    dimethyl isosorbide 137.22
    tetrachloroethylene 53.93
    eugenol 51.88
    triacetin 59.79
    span 80 59.33
    1,4-butanediol 34.99
    1,1-dichloroethane 42.85
    2-methyl-1-pentanol 49.08
    methyl formate 28.2
    2-methyl-1-butanol 45.59
    n-decane 2.16
    butyronitrile 48.69
    3,7-dimethyl-1-octanol 24.35
    1-chlorooctane 9.78
    1-chlorotetradecane 4.71
    n-nonane 1.67
    undecane 1.64
    tert-butylcyclohexane 2.54
    cyclooctane 0.79
    cyclopentanol 26.77
    tetrahydropyran 187.36
    tert-amyl methyl ether 60.84
    2,5,8-trioxanonane 203.33
    1-hexene 7.29
    2-isopropoxyethanol 125.13
    2,2,2-trifluoroethanol 15.15
    methyl butyrate 54.1

    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