Estrone

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  • Identifiers

    CAS number
    53-16-7

    Molecular formula
    C18H22O2

    SMILES
    C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O

    Safety labels

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Woody 49.69%
    Animal 35.43%
    Fruity 33.62%
    Spicy 33.32%
    Fresh 30.32%
    Balsamic 29.86%
    Phenolic 28.96%
    Sweet 28.24%
    Amber 27.86%
    Dry 27.23%

     

    Flavor
    Bitter 52.14%
    Animal 25.71%
    Herbal 24.38%
    Sweet 23.12%
    Soil 21.87%
    Lovage 21.79%
    Beet 21.74%
    Cedarleaf 21.68%
    Ripe apricot 21.53%
    Alkaline 21.45%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    8.94 (weak base)

    Molecular weight
    270.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • 258-261 °C
    • 260.2 °C
    • Crystals from acetone; mp: 251-254 °C /dl-Estrone/
    • MP: 134-135 °C /Estrone propionate/
    • 258 - 260 °C
    • 489.2 °F

    Boiling point

    • 445.2 °C

    Flash point

    • 197.73 ˚C est.

    Solubility expt.

    • 0.76 g/L at 20 ºC
    • Slightly soluble in ethanol, ethyl ether, benzene; soluble in acetone, dioxane
    • One gram of estrone dissolves in 250 mL of 96% alcohol at 15 °C, in 50 mL of boiling alcohol; in 50 mL of acetone at 15 °C, in 110 mL chloroform at 15 °C, in 145 mL boiling benzene. Soluble in dioxane, pyridine, fixed alkali hydroxide solutions; slightly soluble in ether, vegetable oils.
    • In double-distilled water, 12.42 mg/L
    • Solubility in water (25 °C): 0.003 g/100 mL
    • 0.03 mg/mL

  • Synonyms

    • estrone
    • 53-16-7
    • folliculin
    • OESTRONE
    • Theelin
    • Thelykinin
    • Ketohydroxyestrin
    • estrovarin
    • Estrugenone
    • Kestrone
    • Estron
    • Tokokin
    • 1,3,5(10)-Estratrien-3-ol-17-one
    • Disynformon
    • Folliculine
    • Follicunodis
    • Glandubolin
    • Hiestrone
    • Hormestrin
    • Oestroform
    • Oestronum
    • Oestroperos
    • Destrone
    • Femidyn
    • Folipex
    • Folisan
    • Menagen
    • Oestrin
    • Kolpon
    • Estrone-A
    • Ketohydroxyoestrin
    • Cristallovar
    • Endofolliculina
    • Aquacrine
    • Crinovaryl
    • Crystogen
    • Estrusol
    • Folikrin
    • Follestrine
    • Follestrol
    • Hormofollin
    • Hormovarine
    • Ketodestrin
    • Menformon
    • Mestronaq
    • Ovifollin
    • Perlatan
    • Solliculin
    • Thelestrin
    • Thynestron
    • Wynestron
    • 3-Hydroxyestra-1,3,5(10)-trien-17-one
    • Unden
    • Estrona
    • Femestrone injection
    • Estrogenic Substance
    • Ovex (tablets)
    • estrol
    • Estrona [Spanish]
    • Folliculine benzoate
    • Fem-O-Gen
    • Estronum [INN-Latin]
    • Estrona [INN-Spanish]
    • Estronum
    • Estra-1,3,5(10)-trien-17-one, 3-hydroxy-
    • Ketohydroxy-Estratriene
    • E(sub 1)
    • Folliculinum
    • 3-Hydroxy-oestra-1,3,5(10)-trien-17-one
    • 3-Hydroxy-17-keto-estra-1,3,5-triene
    • 1,3,5(10)-Oestratrien-3-ol-17-one
    • delta-1,3,5-Estratrien-3beta-ol-17-one
    • delta-1,3,5-Oestratrien-3beta-ol-17-one
    • delta-1,3,5-estratrien-3-beta-ol-17-one
    • 3-Hydroxyestra-1,3,5(10)-triene-17-one
    • delta-1,3,5-oestratrien-3-beta-ol-17-one
    • (+)-Estrone
    • Estrone (E1)
    • 3-Hydroxy-17-keto-oestra-1,3,5-triene
    • CCRIS 285
    • (+/-)-Oestrone
    • 3-Hydroxy-1,3,5(10)-estratrien-17-one
    • (+/-)-Estrone
    • Aquest
    • Estrone DL-form [MI]
    • HSDB 3324
    • Unden (pharmaceutical)
    • Estrone, (+/-)-
    • NATURAL ESTROGENIC SUBSTANCE-ESTRONE
    • 1,3,5-Estratrien-3-ol-17-one
    • NSC 9699
    • (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
    • 19973-76-3
    • EINECS 200-164-5
    • UNII-2DI9HA706A
    • Estrone (Standard)
    • BRN 1915077
    • DTXSID4022367
    • Estradiol metabolite e1
    • 3-hydroxy-estra-1,3,5(10)-trien-17-one
    • NSC-9699
    • WAY 164397
    • Estrone [USP:INN:BAN]
    • CHEMBL1405
    • MLS000028475
    • 2DI9HA706A
    • DTXCID402367
    • X9XKA379T9
    • CHEBI:17263
    • EC 200-164-5
    • 3-08-00-01171 (Beilstein Handbook Reference)
    • Estra-1,3,5(10)-trien-17-one, 3-hydroxy-, (+/-)-
    • Estronum (INN-Latin)
    • SMR000058338
    • Estrona (INN-Spanish)
    • Unigen
    • 3-hydroxyl-1,3,5(10)-estratien-17-one
    • ESTRONE (MART.)
    • ESTRONE [MART.]
    • ESTRONE (USP-RS)
    • ESTRONE [USP-RS]
    • Estrone (USP:INN:BAN)
    • (13S)-3-hydroxy-13-methyl-7,8,9,11,12,13,15,16-octahydro-6H-cyclopenta[a]phenanthren-17(14H)-one
    • [2,4,6,7-3H]-E1
    • ESTRONE (USP MONOGRAPH)
    • ESTRONE [USP MONOGRAPH]
    • hydroxyestrones
    • Unden (pharmaceutical) (VAN)

  • Applications

    Estrone (CAS 53-16-7) is primarily used as a pharmaceutical intermediate and building block in steroid chemistry: it serves as a key scaffold for the synthesis of synthetic estrogens and related hormone therapies; it is widely employed as an analytical reference standard for estrogen quantification and method validation in laboratories; it supports pharmacology and toxicology research to investigate estrogen receptor interactions, structure-activity relationships, and metabolism; and it is used as a starting material for custom steroid synthesis in pharmaceutical and chemical manufacturing contexts. Usage is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 85.77
    methanol 136.85
    isopropanol 61.11
    water 0.86
    ethyl acetate 133.34
    n-propanol 51.46
    acetone 153.3
    n-butanol 69.44
    acetonitrile 19.17
    DMF 38.96
    toluene 88.36
    isobutanol 21.73
    1,4-dioxane 359.6
    methyl acetate 51.59
    THF 302.52
    2-butanone 50.34
    n-pentanol 6.37
    sec-butanol 6.48
    n-hexane 0.42
    ethylene glycol 17.01
    NMP 10.3
    cyclohexane 2.65
    DMSO 77.75
    n-butyl acetate 66.17
    n-octanol 4.65
    chloroform 243.42
    n-propyl acetate 37.72
    acetic acid 56.5
    dichloromethane 162.25
    cyclohexanone 97.04
    propylene glycol 8.65
    isopropyl acetate 146.22
    DMAc 40.08
    2-ethoxyethanol 55.01
    isopentanol 52.35
    n-heptane 0.76
    ethyl formate 49.27
    1,2-dichloroethane 124.04
    n-hexanol 19.25
    2-methoxyethanol 293.33
    isobutyl acetate 43.48
    tetrachloromethane 22.7
    n-pentyl acetate 35.04
    transcutol 493.46
    n-heptanol 11.58
    ethylbenzene 17.88
    MIBK 83.6
    2-propoxyethanol 138.36
    tert-butanol 71.08
    MTBE 55.91
    2-butoxyethanol 65.66
    propionic acid 25.5
    o-xylene 33.34
    formic acid 36.57
    diethyl ether 100.78
    m-xylene 56.09
    p-xylene 21.77
    chlorobenzene 61.96
    dimethyl carbonate 80.64
    n-octane 0.57
    formamide 92.38
    cyclopentanone 92.93
    2-pentanone 93.76
    anisole 72.05
    cyclopentyl methyl ether 57.73
    gamma-butyrolactone 92.67
    1-methoxy-2-propanol 160.71
    pyridine 117.71
    3-pentanone 45.54
    furfural 126.34
    n-dodecane 0.6
    diethylene glycol 138.84
    diisopropyl ether 26.11
    tert-amyl alcohol 10.23
    acetylacetone 245.87
    n-hexadecane 0.75
    acetophenone 50.09
    methyl propionate 63.9
    isopentyl acetate 85.74
    trichloroethylene 226.03
    n-nonanol 6.02
    cyclohexanol 20.5
    benzyl alcohol 37.04
    2-ethylhexanol 11.38
    isooctanol 11.52
    dipropyl ether 23.8
    1,2-dichlorobenzene 63.67
    ethyl lactate 27.4
    propylene carbonate 65.15
    n-methylformamide 56.89
    2-pentanol 16.51
    n-pentane 0.97
    1-propoxy-2-propanol 68.77
    1-methoxy-2-propyl acetate 168.9
    2-(2-methoxypropoxy) propanol 69.81
    mesitylene 31.97
    ε-caprolactone 65.12
    p-cymene 14.54
    epichlorohydrin 193.51
    1,1,1-trichloroethane 88.78
    2-aminoethanol 29.08
    morpholine-4-carbaldehyde 102.76
    sulfolane 63.61
    2,2,4-trimethylpentane 0.69
    2-methyltetrahydrofuran 44.3
    n-hexyl acetate 28.18
    isooctane 1.45
    2-(2-butoxyethoxy)ethanol 107.79
    sec-butyl acetate 38.7
    tert-butyl acetate 164.31
    decalin 1.45
    glycerin 37.37
    diglyme 277.8
    acrylic acid 28.32
    isopropyl myristate 18.04
    n-butyric acid 102.62
    acetyl acetate 133.74
    di(2-ethylhexyl) phthalate 25.29
    ethyl propionate 45.62
    nitromethane 129.55
    1,2-diethoxyethane 118.78
    benzonitrile 48.06
    trioctyl phosphate 13.81
    1-bromopropane 27.87
    gamma-valerolactone 224.24
    n-decanol 5.03
    triethyl phosphate 29.97
    4-methyl-2-pentanol 21.86
    propionitrile 39.78
    vinylene carbonate 98.68
    1,1,2-trichlorotrifluoroethane 93.05
    DMS 78.32
    cumene 12.76
    2-octanol 5.46
    2-hexanone 19.63
    octyl acetate 16.82
    limonene 11.88
    1,2-dimethoxyethane 170.31
    ethyl orthosilicate 29.95
    tributyl phosphate 18.22
    diacetone alcohol 109.62
    N,N-dimethylaniline 31.55
    acrylonitrile 60.49
    aniline 85.79
    1,3-propanediol 135.69
    bromobenzene 65.0
    dibromomethane 79.34
    1,1,2,2-tetrachloroethane 142.74
    2-methyl-cyclohexyl acetate 39.13
    tetrabutyl urea 21.41
    diisobutyl methanol 14.95
    2-phenylethanol 60.42
    styrene 21.24
    dioctyl adipate 29.64
    dimethyl sulfate 69.04
    ethyl butyrate 48.64
    methyl lactate 40.05
    butyl lactate 33.17
    diethyl carbonate 44.96
    propanediol butyl ether 33.15
    triethyl orthoformate 46.02
    p-tert-butyltoluene 16.86
    methyl 4-tert-butylbenzoate 64.45
    morpholine 194.41
    tert-butylamine 29.8
    n-dodecanol 4.27
    dimethoxymethane 353.2
    ethylene carbonate 98.39
    cyrene 41.85
    2-ethoxyethyl acetate 111.74
    2-ethylhexyl acetate 50.56
    1,2,4-trichlorobenzene 67.13
    4-methylpyridine 84.21
    dibutyl ether 13.98
    2,6-dimethyl-4-heptanol 14.95
    DEF 39.88
    dimethyl isosorbide 118.26
    tetrachloroethylene 108.91
    eugenol 68.15
    triacetin 66.61
    span 80 39.57
    1,4-butanediol 10.03
    1,1-dichloroethane 76.31
    2-methyl-1-pentanol 8.38
    methyl formate 53.13
    2-methyl-1-butanol 16.04
    n-decane 0.91
    butyronitrile 40.91
    3,7-dimethyl-1-octanol 9.4
    1-chlorooctane 3.85
    1-chlorotetradecane 2.28
    n-nonane 0.67
    undecane 0.72
    tert-butylcyclohexane 1.37
    cyclooctane 1.17
    cyclopentanol 12.25
    tetrahydropyran 120.79
    tert-amyl methyl ether 15.9
    2,5,8-trioxanonane 157.91
    1-hexene 2.24
    2-isopropoxyethanol 32.3
    2,2,2-trifluoroethanol 35.45
    methyl butyrate 44.28

    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