Estra-1(10),2,4-triene-3,16,17-triol

Overview IFRA Request a quote

  • Identifiers

    Molecular formula
    C18H24O3

    SMILES
    CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O

  • Odor profile

    Fragrance
    Sweet 42.68%
    Phenolic 41.99%
    Spicy 38.8%
    Odorless 37.41%
    Balsamic 35.43%
    Woody 32.98%
    Animal 30.02%
    Vanilla 27.2%
    Smoky 23.66%
    Medicinal 22.98%

     

    Flavor
    Bitter 58.65%
    Fruity 33.15%
    Sweet 31.7%
    Sweet-like 23.01%
    Earthy 22.55%
    Patchouli 22.41%
    Beet 22.33%
    Cedarleaf 22.24%
    Fruit 22.18%
    Alkaline 22.16%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    8.22 (weak base)

    Molecular weight
    288.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    621°C

    Flash point

    • 230.44 ˚C est.

  • Synonyms

    • 13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
    • 16a-Hydroxyestradiol
    • 11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,2,7-triol
    • SMR000857236
    • Estra-1(10),2,4-triene-3,16,17-triol
    • NCIOpen2_004748
    • Oprea1_027407
    • MLS001333115
    • MLS001333116
    • Estriol-2,3,4-13C3
    • CHEMBL283081
    • SCHEMBL3426530
    • Estra-1,3,5(10)-triene-3,16,17-triol, (16.beta.,17.beta.)-
    • DTXSID10902203
    • CHEBI:125457
    • HMS2230P05
    • ALBB-023672
    • DCA86632
    • FAC63956
    • FCA72798
    • 16-Epiestriol, >=93% (HPLC)
    • BBL028859
    • STL146317
    • AKOS005720798
    • AC-1260
    • 16?-Hydroxy-17?-estradiol-2,4-d2
    • AS-13034
    • SY057818
    • 3,16a,17ss-Trihydroxy-1,3,5(10)-estratriene
    • Q27216076
    • (16beta,17beta)-Estra-1,3,5(10)-Triene-3,16,17-Triol

  • Applications

    Estra-1(10),2,4-triene-3,16,17-triol is a steroid-related compound primarily used as an intermediate in pharmaceutical synthesis, serving as a core scaffold for the preparation of steroid hormones and related derivatives. In research and development it is commonly used as a building block for transformations of the steroid ring system and as a reference material for synthetic methodologies. In the chemical industry it can function as a starting material or intermediate in steroid production sequences and other related organic synthesis processes. It may also be used as a reference compound for analytical characterization of steroid-related substances. Its use and handling are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 241.78
    methanol 417.76
    isopropanol 144.04
    water 2.77
    ethyl acetate 129.69
    n-propanol 98.94
    acetone 170.44
    n-butanol 138.92
    acetonitrile 54.07
    DMF 15.84
    toluene 16.57
    isobutanol 30.56
    1,4-dioxane 253.65
    methyl acetate 32.0
    THF 466.38
    2-butanone 29.06
    n-pentanol 7.96
    sec-butanol 6.63
    n-hexane 0.39
    ethylene glycol 38.21
    NMP 2.0
    cyclohexane 1.21
    DMSO 111.84
    n-butyl acetate 44.77
    n-octanol 12.73
    chloroform 45.79
    n-propyl acetate 21.95
    acetic acid 79.36
    dichloromethane 25.18
    cyclohexanone 40.82
    propylene glycol 13.63
    isopropyl acetate 117.9
    DMAc 18.14
    2-ethoxyethanol 93.21
    isopentanol 74.96
    n-heptane 1.33
    ethyl formate 44.95
    1,2-dichloroethane 29.28
    n-hexanol 31.78
    2-methoxyethanol 542.03
    isobutyl acetate 22.25
    tetrachloromethane 7.77
    n-pentyl acetate 32.3
    transcutol 328.29
    n-heptanol 25.22
    ethylbenzene 5.4
    MIBK 79.03
    2-propoxyethanol 186.8
    tert-butanol 127.55
    MTBE 72.74
    2-butoxyethanol 84.57
    propionic acid 16.93
    o-xylene 8.51
    formic acid 81.74
    diethyl ether 120.96
    m-xylene 19.4
    p-xylene 5.78
    chlorobenzene 12.27
    dimethyl carbonate 45.33
    n-octane 1.56
    formamide 169.28
    cyclopentanone 53.45
    2-pentanone 98.96
    anisole 21.25
    cyclopentyl methyl ether 54.32
    gamma-butyrolactone 48.72
    1-methoxy-2-propanol 271.8
    pyridine 36.21
    3-pentanone 25.51
    furfural 51.91
    n-dodecane 1.27
    diethylene glycol 186.3
    diisopropyl ether 25.67
    tert-amyl alcohol 12.61
    acetylacetone 179.57
    n-hexadecane 1.47
    acetophenone 16.24
    methyl propionate 45.02
    isopentyl acetate 51.84
    trichloroethylene 46.19
    n-nonanol 15.29
    cyclohexanol 16.19
    benzyl alcohol 16.24
    2-ethylhexanol 12.61
    isooctanol 20.87
    dipropyl ether 30.19
    1,2-dichlorobenzene 12.7
    ethyl lactate 18.04
    propylene carbonate 27.25
    n-methylformamide 65.7
    2-pentanol 24.34
    n-pentane 0.98
    1-propoxy-2-propanol 84.55
    1-methoxy-2-propyl acetate 108.05
    2-(2-methoxypropoxy) propanol 51.88
    mesitylene 12.53
    ε-caprolactone 26.57
    p-cymene 7.79
    epichlorohydrin 104.5
    1,1,1-trichloroethane 20.83
    2-aminoethanol 61.62
    morpholine-4-carbaldehyde 47.04
    sulfolane 31.03
    2,2,4-trimethylpentane 0.55
    2-methyltetrahydrofuran 36.33
    n-hexyl acetate 27.32
    isooctane 1.55
    2-(2-butoxyethoxy)ethanol 105.4
    sec-butyl acetate 19.32
    tert-butyl acetate 123.56
    decalin 0.78
    glycerin 60.53
    diglyme 210.22
    acrylic acid 16.79
    isopropyl myristate 14.68
    n-butyric acid 108.06
    acetyl acetate 77.49
    di(2-ethylhexyl) phthalate 14.22
    ethyl propionate 24.05
    nitromethane 149.82
    1,2-diethoxyethane 96.42
    benzonitrile 15.06
    trioctyl phosphate 12.72
    1-bromopropane 8.35
    gamma-valerolactone 118.25
    n-decanol 11.75
    triethyl phosphate 13.53
    4-methyl-2-pentanol 29.78
    propionitrile 30.13
    vinylene carbonate 35.46
    1,1,2-trichlorotrifluoroethane 54.13
    DMS 29.46
    cumene 4.99
    2-octanol 12.25
    2-hexanone 13.53
    octyl acetate 16.48
    limonene 7.01
    1,2-dimethoxyethane 159.55
    ethyl orthosilicate 15.08
    tributyl phosphate 12.52
    diacetone alcohol 105.77
    N,N-dimethylaniline 11.76
    acrylonitrile 39.74
    aniline 24.93
    1,3-propanediol 326.89
    bromobenzene 10.54
    dibromomethane 13.41
    1,1,2,2-tetrachloroethane 32.76
    2-methyl-cyclohexyl acetate 18.5
    tetrabutyl urea 15.26
    diisobutyl methanol 16.26
    2-phenylethanol 34.64
    styrene 4.99
    dioctyl adipate 16.91
    dimethyl sulfate 36.45
    ethyl butyrate 26.5
    methyl lactate 32.39
    butyl lactate 27.27
    diethyl carbonate 18.39
    propanediol butyl ether 42.21
    triethyl orthoformate 23.27
    p-tert-butyltoluene 9.34
    methyl 4-tert-butylbenzoate 35.32
    morpholine 155.25
    tert-butylamine 37.22
    n-dodecanol 8.96
    dimethoxymethane 395.87
    ethylene carbonate 40.19
    cyrene 26.41
    2-ethoxyethyl acetate 75.26
    2-ethylhexyl acetate 26.36
    1,2,4-trichlorobenzene 11.87
    4-methylpyridine 21.16
    dibutyl ether 17.47
    2,6-dimethyl-4-heptanol 16.26
    DEF 23.5
    dimethyl isosorbide 74.62
    tetrachloroethylene 33.39
    eugenol 40.65
    triacetin 34.9
    span 80 32.11
    1,4-butanediol 14.25
    1,1-dichloroethane 20.5
    2-methyl-1-pentanol 7.82
    methyl formate 59.83
    2-methyl-1-butanol 18.48
    n-decane 2.17
    butyronitrile 46.26
    3,7-dimethyl-1-octanol 13.97
    1-chlorooctane 6.07
    1-chlorotetradecane 3.07
    n-nonane 1.65
    undecane 1.63
    tert-butylcyclohexane 0.85
    cyclooctane 0.91
    cyclopentanol 12.37
    tetrahydropyran 87.36
    tert-amyl methyl ether 16.03
    2,5,8-trioxanonane 117.57
    1-hexene 1.55
    2-isopropoxyethanol 44.97
    2,2,2-trifluoroethanol 35.98
    methyl butyrate 23.44

    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