Diethylstilbestrol

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  • Identifiers

    CAS number
    56-53-1

    Molecular formula
    C18H20O2

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

    Safety labels

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Phenolic 55.97%
    Spicy 45.32%
    Animal 35.62%
    Leathery 32.59%
    Woody 29.69%
    Medicinal 29.26%
    Balsamic 29.11%
    Smoky 29.05%
    Fruity 25.32%
    Dry 24.79%

     

    Flavor
    Bitter 48.41%
    Phenolic 24.64%
    Woody 23.24%
    Medicinal 22.69%
    Creosote 20.73%
    Herbal 20.2%
    Thymol 20.01%
    Styrene 19.66%
    Lovage 19.56%
    Cedarleaf 19.43%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.1

    pKa est.
    11.68 (strong base)

    Molecular weight
    268.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    418°C

    Melting point expt.

    • 336 to 342 °F (NTP, 1992)
    • 172 undefined
    • 169-172 °C

    Flash point

    • 194.99 ˚C est.

    Solubility expt.

    • less than 1 mg/mL at 68 °F (NTP, 1992)
    • 12 mg/L (at 25 °C)
    • Soluble in alcohol, ether, chloroform, fatty oils, dil hydroxides.
    • SOL @ 25 °C IN 95% ETHANOL (1 IN 5); SOL @ 25 °C IN CHLOROFORM (1 IN 200), ETHER (1 IN 3); SOL IN ACETONE, DIOXANE, ETHYL ACETATE, METHYL ALCOHOL, SOL IN VEGETABLE OILS & AQUEOUS SOLN OF ALKALI HYDROXIDES
    • In water, 12 mg/l @ 25 °C

  • Synonyms

    • diethylstilbestrol
    • 56-53-1
    • Stilbestrol
    • Stilboestrol
    • Distilbene
    • Estrobene
    • Estromenin
    • Stilbetin
    • Stilboestroform
    • Agostilben
    • Antigestil
    • Palestrol
    • Synestrin
    • Vagestrol
    • Fonatol
    • Dietilestilbestrol
    • Comestrol
    • Domestrol
    • Grafestrol
    • Iscovesco
    • Milestrol
    • Oestrogenine
    • Oestromenin
    • Oestromensyl
    • Sexocretin
    • Stilboefral
    • Synthoestrin
    • Synthofolin
    • Diastyl
    • Estrosyn
    • Makarol
    • Microest
    • Stilkap
    • Bufon
    • Cyren A
    • Diethylstilbesterol
    • Serral
    • Sibol
    • Dawe's destrol
    • Hi-Bestrol
    • Di-Estryl
    • Neo-Oestranol I
    • Stil-Rol
    • Menostilbeen
    • Oestromienin
    • Stilbestrone
    • Acnestrol
    • Dyestrol
    • Oestromon
    • Pabestrol
    • Stilbofolin
    • Syntofolin
    • Micrest
    • Cyren
    • Desma
    • Diethylstilboesterol
    • OeKolp
    • trans-Diethylstilbestrol
    • Bio-des
    • Rumestrol 1
    • Rumestrol 2
    • Climaterine
    • Dibestrol
    • Dicorvin
    • Gynopharm
    • Idroestril
    • Oestromensil
    • Protectona
    • Sedestran
    • Sintestrol
    • Stibilium
    • Tylosterone
    • Comestrol estrobene
    • Stilbol
    • Oestrol vetag
    • DiBestrol 2 Premix
    • Estilbin MCO
    • neo-Oestranol 1
    • Synthestrin
    • Destrol
    • Estril
    • trans-Diethylstilbesterol
    • trans-Diethylstilboesterol
    • STIL
    • (E)-3,4-Bis(4-hydroxyphenyl)-3-hexene
    • Tampovagan stilboestrol
    • DES
    • Dibestrol '2' premix
    • New-Estranol 1
    • Diethylstilbestrolum
    • Stilbestroform
    • Estrogenine
    • 6898-97-1
    • DES (synthetic estrogen)
    • Stilbestrol, diethyl-
    • Percutatrine oestrogenique iscovesco
    • (E)-4,4'-(hex-3-ene-3,4-diyl)diphenol
    • 4,4'-Dihydroxydiethylstilbene
    • diethylstilbestrol (DES)
    • NSC-3070
    • Rcra waste number U089
    • Stilbestro
    • Phenol, 4,4'-[(1E)-1,2-diethyl-1,2-ethenediyl]bis-
    • Dietilestilbestrol [Spanish]
    • 4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol
    • (E)-Diethylstilbestrol
    • 4,4'-(3E)-hex-3-ene-3,4-diyldiphenol
    • alpha,alpha'-Diethylstilbenediol
    • Stilbestrol (TN)
    • (E)-4,4'-(1,2-Diethyl-1,2-ethenediyl)bisphenol
    • 4,4'-(Hex-3-ene-3,4-diyl)diphenol
    • Phenol, 4,4'-(1,2-diethyl-1,2-ethenediyl)bis-, (E)-
    • 4,4'-Dihydroxy-alpha,beta-diethylstilbene
    • trans-4,4'-(1,2-Diethyl-1,2-ethenediyl)bisphenol
    • 3,4-Bis(p-hydroxyphenyl)-3-hexene
    • alpha,alpha'-Diethyl-(E)-4,4'-stilbenediol
    • 731DCA35BT
    • DTXSID3020465
    • CHEBI:41922
    • trans-Diethyl Stilbestrol
    • Diethylstilbestrol BP
    • CHEMBL411
    • 4,4'-Stilbenediol, alpha,alpha'-diethyl-, (E)-
    • DTXCID10465
    • DIETHYLSTILBESTROL [MI]
    • Phenol 4,4'-(1,2-diethyl-1,2-ethenediyl)bis-, (E)-
    • DIETHYLSTILBESTROL [INN]
    • Stilbofollin

  • Applications

    Diethylstilbestrol (CAS 56-53-1) is a synthetic estrogen with a historical pharmaceutical role, now largely restricted due to safety concerns; outside medical contexts, it is used as a research tool in estrogen-related studies and as a chemical intermediate in the synthesis of related estrogenic compounds. It also serves as a reference standard in analytical laboratories for evaluating estrogenic activity of other compounds, and is considered in chemical research and development of related derivatives under strict regulatory controls.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 26.62
    methanol 36.34
    isopropanol 14.54
    water 0.01
    ethyl acetate 93.08
    n-propanol 37.99
    acetone 138.88
    n-butanol 22.98
    acetonitrile 34.33
    DMF 429.94
    toluene 43.44
    isobutanol 18.24
    1,4-dioxane 169.8
    methyl acetate 102.61
    THF 547.84
    2-butanone 165.69
    n-pentanol 22.86
    sec-butanol 21.62
    n-hexane 4.12
    ethylene glycol 4.28
    NMP 261.84
    cyclohexane 3.35
    DMSO 324.41
    n-butyl acetate 90.86
    n-octanol 11.41
    chloroform 270.64
    n-propyl acetate 74.91
    acetic acid 22.44
    dichloromethane 321.84
    cyclohexanone 201.0
    propylene glycol 8.79
    isopropyl acetate 60.13
    DMAc 349.14
    2-ethoxyethanol 61.36
    isopentanol 20.67
    n-heptane 2.67
    ethyl formate 37.26
    1,2-dichloroethane 278.18
    n-hexanol 28.11
    2-methoxyethanol 81.45
    isobutyl acetate 48.3
    tetrachloromethane 20.55
    n-pentyl acetate 52.65
    transcutol 219.96
    n-heptanol 15.94
    ethylbenzene 31.66
    MIBK 60.73
    2-propoxyethanol 82.27
    tert-butanol 31.33
    MTBE 84.77
    2-butoxyethanol 46.68
    propionic acid 30.74
    o-xylene 26.84
    formic acid 6.55
    diethyl ether 99.73
    m-xylene 25.2
    p-xylene 34.93
    chlorobenzene 66.33
    dimethyl carbonate 62.91
    n-octane 1.57
    formamide 28.37
    cyclopentanone 413.89
    2-pentanone 109.91
    anisole 90.55
    cyclopentyl methyl ether 140.91
    gamma-butyrolactone 327.81
    1-methoxy-2-propanol 66.57
    pyridine 155.1
    3-pentanone 126.14
    furfural 165.9
    n-dodecane 1.12
    diethylene glycol 45.24
    diisopropyl ether 23.72
    tert-amyl alcohol 31.89
    acetylacetone 135.46
    n-hexadecane 1.4
    acetophenone 79.38
    methyl propionate 114.88
    isopentyl acetate 78.79
    trichloroethylene 426.9
    n-nonanol 12.73
    cyclohexanol 22.9
    benzyl alcohol 42.63
    2-ethylhexanol 23.12
    isooctanol 15.53
    dipropyl ether 56.72
    1,2-dichlorobenzene 66.23
    ethyl lactate 30.82
    propylene carbonate 97.66
    n-methylformamide 83.24
    2-pentanol 16.25
    n-pentane 1.64
    1-propoxy-2-propanol 56.77
    1-methoxy-2-propyl acetate 101.53
    2-(2-methoxypropoxy) propanol 54.75
    mesitylene 15.51
    ε-caprolactone 130.66
    p-cymene 18.92
    epichlorohydrin 429.76
    1,1,1-trichloroethane 125.93
    2-aminoethanol 14.68
    morpholine-4-carbaldehyde 220.31
    sulfolane 384.15
    2,2,4-trimethylpentane 2.55
    2-methyltetrahydrofuran 213.81
    n-hexyl acetate 58.35
    isooctane 1.71
    2-(2-butoxyethoxy)ethanol 68.37
    sec-butyl acetate 50.89
    tert-butyl acetate 85.47
    decalin 4.94
    glycerin 16.69
    diglyme 175.9
    acrylic acid 26.4
    isopropyl myristate 24.08
    n-butyric acid 41.21
    acetyl acetate 51.82
    di(2-ethylhexyl) phthalate 24.89
    ethyl propionate 72.1
    nitromethane 117.07
    1,2-diethoxyethane 106.19
    benzonitrile 48.6
    trioctyl phosphate 16.32
    1-bromopropane 104.86
    gamma-valerolactone 319.72
    n-decanol 9.72
    triethyl phosphate 39.89
    4-methyl-2-pentanol 13.06
    propionitrile 53.27
    vinylene carbonate 78.8
    1,1,2-trichlorotrifluoroethane 164.05
    DMS 88.45
    cumene 20.48
    2-octanol 11.29
    2-hexanone 80.71
    octyl acetate 28.12
    limonene 26.16
    1,2-dimethoxyethane 187.33
    ethyl orthosilicate 38.71
    tributyl phosphate 22.8
    diacetone alcohol 73.36
    N,N-dimethylaniline 56.9
    acrylonitrile 68.28
    aniline 44.23
    1,3-propanediol 20.22
    bromobenzene 77.01
    dibromomethane 182.86
    1,1,2,2-tetrachloroethane 296.16
    2-methyl-cyclohexyl acetate 58.12
    tetrabutyl urea 34.51
    diisobutyl methanol 16.7
    2-phenylethanol 47.8
    styrene 38.93
    dioctyl adipate 39.71
    dimethyl sulfate 131.57
    ethyl butyrate 67.54
    methyl lactate 37.86
    butyl lactate 36.92
    diethyl carbonate 47.17
    propanediol butyl ether 31.26
    triethyl orthoformate 53.33
    p-tert-butyltoluene 18.86
    methyl 4-tert-butylbenzoate 65.24
    morpholine 201.41
    tert-butylamine 17.75
    n-dodecanol 7.56
    dimethoxymethane 230.39
    ethylene carbonate 64.81
    cyrene 64.92
    2-ethoxyethyl acetate 97.37
    2-ethylhexyl acetate 67.08
    1,2,4-trichlorobenzene 89.18
    4-methylpyridine 116.85
    dibutyl ether 35.72
    2,6-dimethyl-4-heptanol 16.7
    DEF 139.21
    dimethyl isosorbide 132.29
    tetrachloroethylene 150.1
    eugenol 59.39
    triacetin 67.96
    span 80 38.08
    1,4-butanediol 9.51
    1,1-dichloroethane 141.94
    2-methyl-1-pentanol 24.52
    methyl formate 59.2
    2-methyl-1-butanol 22.09
    n-decane 2.16
    butyronitrile 37.07
    3,7-dimethyl-1-octanol 15.24
    1-chlorooctane 13.88
    1-chlorotetradecane 5.43
    n-nonane 1.88
    undecane 1.5
    tert-butylcyclohexane 5.04
    cyclooctane 1.39
    cyclopentanol 36.22
    tetrahydropyran 162.32
    tert-amyl methyl ether 57.59
    2,5,8-trioxanonane 108.03
    1-hexene 25.59
    2-isopropoxyethanol 45.82
    2,2,2-trifluoroethanol 11.83
    methyl butyrate 82.32

    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