Estradiol

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  • Identifiers

    CAS number
    50-28-2

    Molecular formula
    C18H24O2

    SMILES
    C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O

    Safety labels

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Sweet 47.65%
    Balsamic 38.78%
    Woody 38.0%
    Animal 37.97%
    Phenolic 35.49%
    Spicy 35.4%
    Musk 29.15%
    Floral 28.59%
    Fruity 27.38%
    Amber 25.75%

     

    Flavor
    Bitter 42.07%
    Fruity 41.69%
    Sweet 38.7%
    Earthy 31.72%
    Herbal 25.99%
    Fruit 25.72%
    Spicy 25.04%
    Woody 24.65%
    Animal 23.82%
    Herb 23.62%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.0

    pKa est.
    9.09 (weak base)

    Molecular weight
    272.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Melting point expt.

    • 173 undefined
    • 178.5 °C
    • 178-179 °C

    Boiling point

    • 445.9±45.0

    Flash point

    • 210.16 ˚C est.

    Solubility expt.

    • 3.6 mg/L (at 27 °C)
    • Very soluble in acetone, ethanol, dioxane
    • Freely soluble in alcohol; soluble in acetone, dioxane, other organic solvents; solutions of fixed alkali hydroxides; sparingly soluble in vegetable oils.
    • In water, 3.90 mg/L at 27 °C
    • 0.0036 mg/mL

  • Synonyms

    • estradiol
    • beta-Estradiol
    • 17beta-Estradiol
    • 50-28-2
    • Oestradiol
    • Dihydrofolliculin
    • Estrace
    • Vivelle
    • progynon
    • Diogynets
    • Ovocyclin
    • Aquadiol
    • Climara
    • Diogyn
    • Vagifem
    • Dihydrotheelin
    • Dihydroxyestrin
    • Dimenformon
    • Aerodiol
    • Divigel
    • Estraderm
    • Gynergon
    • Gynoestryl
    • Oestroglandol
    • Corpagen
    • Estraldine
    • Estrogel
    • Estrovite
    • Femestral
    • Follicyclin
    • Ginosedol
    • Macrodiol
    • Oestergon
    • Ovahormon
    • Ovasterol
    • Ovastevol
    • Perlatanol
    • Primofol
    • Profoliol
    • Altrad
    • Bardiol
    • Evorel
    • Femogen
    • Lamdiol
    • Syndiol
    • Dihydromenformon
    • estradiol-17beta
    • cis-Estradiol
    • Estraderm TTS
    • Estroclim
    • Trocosone
    • Estring
    • Innofem
    • Menorest
    • Nordicol
    • Zumenon
    • Alora
    • Systen
    • 17beta-Oestradiol
    • D-Oestradiol
    • D-Estradiol
    • Progynon DH
    • Climaderm
    • Compudose
    • Dermestril
    • Estrasorb
    • Fempatch
    • Gynodiol
    • Ovocycline
    • Ovocylin
    • Encore
    • Esclim
    • Menest
    • Oesclim
    • Dihydroxyoestrin
    • SK-Estrogens
    • Progynon-DH
    • Elestrin
    • Gynestrel
    • Microdiol
    • Oestrogynal
    • Ovociclina
    • Tradelia
    • Estroclim 50
    • Evamist
    • Macrol
    • Zerella
    • Oestradiol R
    • Estring vaginal ring
    • Trial SAT
    • Theelin, dihydro-
    • Estradot
    • Menostar
    • Oestrogel
    • Compudose 200
    • Compudose 365
    • 17 beta-Estradiol
    • Profoliol B
    • VIVELLE-DOT
    • Estradiol-17-beta
    • Estradiolum
    • Estrogen
    • Gelestra
    • 3,17-Epidihydroxyestratriene
    • Zesteem
    • Dihydroxyesterin
    • cis-Oestradiol
    • Estraderm TTS 50
    • Estrogens, esterified
    • NSC-9895
    • 17.beta.-Estradiol
    • B-Estradiol
    • 17b-Oestradiol
    • Epiestriol 50
    • 17beta oestradiol
    • Estra-1,3,5(10)-triene-3,17beta-diol
    • (17beta)-Estra-1,3,5(10)-triene-3,17-diol
    • Estradiol Anhydrous
    • 17-beta-estradiol
    • Estradiol-17 beta
    • Amnestrogen
    • Elestrim
    • Femanest
    • Minivelle
    • 3,17-Epidihydroxyoestratriene
    • Sandrena 1
    • 17b-Estradiol
    • Estraderm (TN)

  • Applications

    Estradiol (CAS 50-28-2) is principally used as an active pharmaceutical ingredient in hormone replacement therapy and combined contraceptives; it also serves as a starting material or intermediate in the synthesis of steroids and synthetic estrogens. In analytical and research settings, estradiol is used as a reference standard for analytical methods and as a tool in studies related to estrogen receptors, pharmacokinetics, and molecular biology.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2977.77
    methanol 2993.58
    isopropanol 2881.86
    water 6.03
    ethyl acetate 2326.96
    n-propanol 2446.7
    acetone 3022.99
    n-butanol 2978.88
    acetonitrile 1423.86
    DMF 3729.8
    toluene 261.54
    isobutanol 806.12
    1,4-dioxane 2716.04
    methyl acetate 724.19
    THF 3757.44
    2-butanone 855.15
    n-pentanol 96.66
    sec-butanol 167.48
    n-hexane 3.12
    ethylene glycol 148.86
    NMP 17.58
    cyclohexane 14.69
    DMSO 628.76
    n-butyl acetate 351.23
    n-octanol 26.06
    chloroform 744.85
    n-propyl acetate 226.18
    acetic acid 340.56
    dichloromethane 524.48
    cyclohexanone 483.77
    propylene glycol 77.74
    isopropyl acetate 1339.74
    DMAc 237.03
    2-ethoxyethanol 576.0
    isopentanol 976.58
    n-heptane 5.42
    ethyl formate 613.18
    1,2-dichloroethane 595.85
    n-hexanol 209.07
    2-methoxyethanol 4263.01
    isobutyl acetate 168.27
    tetrachloromethane 74.79
    n-pentyl acetate 134.81
    transcutol 1408.74
    n-heptanol 58.26
    ethylbenzene 38.32
    MIBK 694.09
    2-propoxyethanol 1013.55
    tert-butanol 1416.32
    MTBE 1548.06
    2-butoxyethanol 258.06
    propionic acid 200.22
    o-xylene 74.25
    formic acid 192.79
    diethyl ether 2806.87
    m-xylene 172.48
    p-xylene 43.63
    chlorobenzene 149.06
    dimethyl carbonate 409.61
    n-octane 3.64
    formamide 732.53
    cyclopentanone 670.03
    2-pentanone 1787.35
    anisole 165.28
    cyclopentyl methyl ether 603.75
    gamma-butyrolactone 509.19
    1-methoxy-2-propanol 2068.21
    pyridine 524.6
    3-pentanone 529.71
    furfural 297.69
    n-dodecane 2.95
    diethylene glycol 620.69
    diisopropyl ether 295.89
    tert-amyl alcohol 145.7
    acetylacetone 1315.54
    n-hexadecane 3.49
    acetophenone 85.7
    methyl propionate 1003.25
    isopentyl acetate 319.73
    trichloroethylene 631.19
    n-nonanol 29.37
    cyclohexanol 189.14
    benzyl alcohol 94.27
    2-ethylhexanol 53.81
    isooctanol 48.86
    dipropyl ether 236.1
    1,2-dichlorobenzene 98.95
    ethyl lactate 71.09
    propylene carbonate 198.87
    n-methylformamide 1937.13
    2-pentanol 429.71
    n-pentane 12.65
    1-propoxy-2-propanol 389.04
    1-methoxy-2-propyl acetate 612.99
    2-(2-methoxypropoxy) propanol 145.15
    mesitylene 87.51
    ε-caprolactone 273.06
    p-cymene 29.77
    epichlorohydrin 1156.31
    1,1,1-trichloroethane 321.21
    2-aminoethanol 448.67
    morpholine-4-carbaldehyde 295.26
    sulfolane 151.01
    2,2,4-trimethylpentane 3.7
    2-methyltetrahydrofuran 525.04
    n-hexyl acetate 108.47
    isooctane 9.63
    2-(2-butoxyethoxy)ethanol 293.19
    sec-butyl acetate 162.73
    tert-butyl acetate 882.62
    decalin 4.01
    glycerin 179.18
    diglyme 791.97
    acrylic acid 114.12
    isopropyl myristate 49.44
    n-butyric acid 1106.3
    acetyl acetate 555.63
    di(2-ethylhexyl) phthalate 37.29
    ethyl propionate 251.84
    nitromethane 1192.85
    1,2-diethoxyethane 683.67
    benzonitrile 121.9
    trioctyl phosphate 30.05
    1-bromopropane 219.41
    gamma-valerolactone 1008.41
    n-decanol 24.18
    triethyl phosphate 55.01
    4-methyl-2-pentanol 205.17
    propionitrile 969.72
    vinylene carbonate 251.25
    1,1,2-trichlorotrifluoroethane 220.76
    DMS 158.56
    cumene 25.24
    2-octanol 26.42
    2-hexanone 127.57
    octyl acetate 50.67
    limonene 29.69
    1,2-dimethoxyethane 1326.87
    ethyl orthosilicate 60.7
    tributyl phosphate 38.68
    diacetone alcohol 521.3
    N,N-dimethylaniline 55.62
    acrylonitrile 941.41
    aniline 311.03
    1,3-propanediol 2294.66
    bromobenzene 134.17
    dibromomethane 282.74
    1,1,2,2-tetrachloroethane 379.1
    2-methyl-cyclohexyl acetate 75.11
    tetrabutyl urea 40.97
    diisobutyl methanol 61.51
    2-phenylethanol 144.64
    styrene 47.42
    dioctyl adipate 52.83
    dimethyl sulfate 190.13
    ethyl butyrate 182.43
    methyl lactate 179.27
    butyl lactate 80.71
    diethyl carbonate 106.05
    propanediol butyl ether 103.44
    triethyl orthoformate 119.58
    p-tert-butyltoluene 37.4
    methyl 4-tert-butylbenzoate 95.87
    morpholine 2571.79
    tert-butylamine 504.05
    n-dodecanol 19.94
    dimethoxymethane 5181.79
    ethylene carbonate 312.93
    cyrene 66.03
    2-ethoxyethyl acetate 354.16
    2-ethylhexyl acetate 162.74
    1,2,4-trichlorobenzene 86.29
    4-methylpyridine 404.48
    dibutyl ether 80.83
    2,6-dimethyl-4-heptanol 61.51
    DEF 515.03
    dimethyl isosorbide 211.93
    tetrachloroethylene 290.67
    eugenol 99.89
    triacetin 124.8
    span 80 77.82
    1,4-butanediol 87.37
    1,1-dichloroethane 573.73
    2-methyl-1-pentanol 57.19
    methyl formate 905.22
    2-methyl-1-butanol 325.57
    n-decane 4.67
    butyronitrile 1157.41
    3,7-dimethyl-1-octanol 42.7
    1-chlorooctane 17.27
    1-chlorotetradecane 8.46
    n-nonane 3.81
    undecane 3.62
    tert-butylcyclohexane 4.47
    cyclooctane 5.91
    cyclopentanol 157.55
    tetrahydropyran 1792.37
    tert-amyl methyl ether 240.9
    2,5,8-trioxanonane 345.88
    1-hexene 18.19
    2-isopropoxyethanol 233.19
    2,2,2-trifluoroethanol 132.92
    methyl butyrate 245.87

    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