Isodienestrol

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  • Identifiers

    CAS number
    35495-11-5

    Molecular formula
    C18H18O2

    SMILES
    C/C=C(\C(=C/C)\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)O

  • Odor profile

    Fragrance
    Spicy 49.35%
    Floral 41.96%
    Phenolic 41.26%
    Sweet 38.12%
    Fruity 36.5%
    Balsamic 36.01%
    Woody 35.01%
    Dry 24.48%
    Powdery 24.06%
    Animal 23.59%

     

    Flavor
    Bitter 62.54%
    Nitrile 21.17%
    Oriental 20.77%
    Very strong 19.31%
    Styrene 18.92%
    Indole 18.81%
    Lovage 18.54%
    Diterpene 18.49%
    Basil 18.4%
    Cedarleaf 18.34%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.4

    pKa est.
    11.57 (strong base)

    Molecular weight
    266.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    434°C

    Flash point

    • 205.37 ˚C est.

  • Synonyms

    • Z,Z-Dienestrol
    • Isodienestrol
    • 35495-11-5
    • (Z,Z)-Dienestrol
    • beta-Dienestrol
    • 45CG6C2N6E
    • 4-[(2Z,4Z)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol
    • Phenol, 4,4'-((1Z,2Z)-1,2-diethylidene-1,2-ethanediyl)bis-
    • CCRIS 7090
    • UNII-45CG6C2N6E
    • Z,Z-DIES
    • Phenol, 4,4'-(1,2-diethylidene-1,2-ethanediyl)bis-, (Z,Z)-
    • .BETA.-DIENESTROL
    • CIS,CIS-DIENESTROL
    • DIENESTROL, .BETA.-
    • CHEMBL72364
    • SCHEMBL2896848
    • DTXSID40859130
    • ARD011039
    • AKOS024355670
    • 1ST011039
    • Q27258829

  • Applications

    Isodienestrol (CAS 35495-11-5) is primarily used as a chemical intermediate in the synthesis of estrogenic compounds for pharmaceutical research and development. It serves as a building block in organic synthesis of related stilbene-based molecules and in structure-activity studies. In analytical settings, it is employed as a reference material or standard to validate methods that detect and quantify estrogenic compounds. Additionally, it is encountered in R&D as a research reagent for studying estrogen receptor interactions and for structure-activity relationship (SAR) exploration in hormone-related chemistry.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 18.48
    methanol 17.74
    isopropanol 12.77
    water 0.01
    ethyl acetate 67.8
    n-propanol 24.88
    acetone 127.57
    n-butanol 17.54
    acetonitrile 28.27
    DMF 321.04
    toluene 35.82
    isobutanol 14.72
    1,4-dioxane 145.39
    methyl acetate 78.5
    THF 539.44
    2-butanone 139.17
    n-pentanol 19.43
    sec-butanol 20.81
    n-hexane 4.68
    ethylene glycol 3.53
    NMP 203.31
    cyclohexane 3.28
    DMSO 255.98
    n-butyl acetate 57.98
    n-octanol 11.64
    chloroform 203.58
    n-propyl acetate 53.99
    acetic acid 17.29
    dichloromethane 216.57
    cyclohexanone 149.68
    propylene glycol 9.32
    isopropyl acetate 43.66
    DMAc 307.5
    2-ethoxyethanol 49.51
    isopentanol 16.88
    n-heptane 3.32
    ethyl formate 27.02
    1,2-dichloroethane 179.46
    n-hexanol 24.69
    2-methoxyethanol 61.76
    isobutyl acetate 37.57
    tetrachloromethane 14.06
    n-pentyl acetate 39.19
    transcutol 147.3
    n-heptanol 14.65
    ethylbenzene 28.0
    MIBK 49.06
    2-propoxyethanol 62.68
    tert-butanol 27.84
    MTBE 67.07
    2-butoxyethanol 39.0
    propionic acid 22.61
    o-xylene 20.99
    formic acid 4.52
    diethyl ether 76.54
    m-xylene 20.66
    p-xylene 29.88
    chlorobenzene 44.98
    dimethyl carbonate 50.23
    n-octane 1.9
    formamide 18.9
    cyclopentanone 336.82
    2-pentanone 90.69
    anisole 74.98
    cyclopentyl methyl ether 122.37
    gamma-butyrolactone 240.63
    1-methoxy-2-propanol 55.02
    pyridine 121.64
    3-pentanone 98.98
    furfural 118.39
    n-dodecane 1.41
    diethylene glycol 34.89
    diisopropyl ether 19.96
    tert-amyl alcohol 30.34
    acetylacetone 102.7
    n-hexadecane 1.72
    acetophenone 61.69
    methyl propionate 85.59
    isopentyl acetate 54.3
    trichloroethylene 287.4
    n-nonanol 12.71
    cyclohexanol 19.21
    benzyl alcohol 35.28
    2-ethylhexanol 21.0
    isooctanol 14.04
    dipropyl ether 49.05
    1,2-dichlorobenzene 43.17
    ethyl lactate 26.13
    propylene carbonate 68.19
    n-methylformamide 52.96
    2-pentanol 15.05
    n-pentane 1.78
    1-propoxy-2-propanol 47.15
    1-methoxy-2-propyl acetate 71.94
    2-(2-methoxypropoxy) propanol 45.73
    mesitylene 12.78
    ε-caprolactone 97.15
    p-cymene 15.73
    epichlorohydrin 314.98
    1,1,1-trichloroethane 92.13
    2-aminoethanol 10.85
    morpholine-4-carbaldehyde 165.41
    sulfolane 277.77
    2,2,4-trimethylpentane 2.69
    2-methyltetrahydrofuran 197.92
    n-hexyl acetate 46.8
    isooctane 1.8
    2-(2-butoxyethoxy)ethanol 56.18
    sec-butyl acetate 39.79
    tert-butyl acetate 61.52
    decalin 5.0
    glycerin 16.51
    diglyme 130.35
    acrylic acid 18.84
    isopropyl myristate 20.86
    n-butyric acid 29.67
    acetyl acetate 37.99
    di(2-ethylhexyl) phthalate 20.85
    ethyl propionate 55.57
    nitromethane 80.05
    1,2-diethoxyethane 71.73
    benzonitrile 36.69
    trioctyl phosphate 14.4
    1-bromopropane 77.71
    gamma-valerolactone 229.32
    n-decanol 10.02
    triethyl phosphate 31.15
    4-methyl-2-pentanol 11.94
    propionitrile 35.84
    vinylene carbonate 53.24
    1,1,2-trichlorotrifluoroethane 120.15
    DMS 63.07
    cumene 18.3
    2-octanol 11.13
    2-hexanone 64.26
    octyl acetate 23.87
    limonene 22.16
    1,2-dimethoxyethane 148.86
    ethyl orthosilicate 31.2
    tributyl phosphate 18.77
    diacetone alcohol 59.58
    N,N-dimethylaniline 47.44
    acrylonitrile 44.95
    aniline 35.01
    1,3-propanediol 15.29
    bromobenzene 53.03
    dibromomethane 128.37
    1,1,2,2-tetrachloroethane 213.11
    2-methyl-cyclohexyl acetate 44.8
    tetrabutyl urea 28.88
    diisobutyl methanol 15.38
    2-phenylethanol 38.62
    styrene 32.93
    dioctyl adipate 32.85
    dimethyl sulfate 104.07
    ethyl butyrate 48.99
    methyl lactate 33.38
    butyl lactate 28.4
    diethyl carbonate 34.19
    propanediol butyl ether 27.87
    triethyl orthoformate 41.22
    p-tert-butyltoluene 15.34
    methyl 4-tert-butylbenzoate 51.67
    morpholine 169.47
    tert-butylamine 16.06
    n-dodecanol 8.03
    dimethoxymethane 184.79
    ethylene carbonate 42.98
    cyrene 55.97
    2-ethoxyethyl acetate 65.12
    2-ethylhexyl acetate 47.48
    1,2,4-trichlorobenzene 61.83
    4-methylpyridine 91.72
    dibutyl ether 31.92
    2,6-dimethyl-4-heptanol 15.38
    DEF 105.18
    dimethyl isosorbide 96.4
    tetrachloroethylene 99.04
    eugenol 47.87
    triacetin 53.14
    span 80 33.25
    1,4-butanediol 7.53
    1,1-dichloroethane 100.13
    2-methyl-1-pentanol 21.1
    methyl formate 40.46
    2-methyl-1-butanol 18.78
    n-decane 2.7
    butyronitrile 28.26
    3,7-dimethyl-1-octanol 14.49
    1-chlorooctane 13.71
    1-chlorotetradecane 5.45
    n-nonane 2.35
    undecane 1.89
    tert-butylcyclohexane 5.17
    cyclooctane 1.46
    cyclopentanol 31.18
    tetrahydropyran 141.25
    tert-amyl methyl ether 50.42
    2,5,8-trioxanonane 82.98
    1-hexene 24.51
    2-isopropoxyethanol 38.86
    2,2,2-trifluoroethanol 8.4
    methyl butyrate 62.51

    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