Spironolactone

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  • Identifiers

    CAS number
    52-01-7

    Molecular formula
    C24H32O4S

    SMILES
    CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(CC3)C)CCC(=O)O5)C

    Safety labels

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Woody 54.6%
    Fruity 39.67%
    Green 30.67%
    Cedar 28.21%
    Spicy 27.72%
    Tropical 27.09%
    Fresh 26.78%
    Nutty 24.77%
    Herbal 23.37%
    Roasted 21.22%

     

    Flavor
    Bitter 51.48%
    Minty 25.01%
    Fruity 24.71%
    Cedarleaf 21.93%
    Ripe apricot 21.19%
    Lovage 20.83%
    Red fruit 20.73%
    Leaves 20.15%
    Parsley 19.93%
    Fenugreek 19.88%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    6.45 (neutral)

    Molecular weight
    416.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Melting point expt.

    • 198-207
    • 134-135 °C
    • 134.5 °C

    Boiling point

    • 134 °C

    Flash point

    • 229.07 ˚C est.

    Solubility expt.

    • Soluble in most organic solvents
    • Soluble in ethyl acetate and ethanol; slightly soluble in methanol
    • In water, 22 mg/L at 25 °C
    • 1.98e-03 g/L

  • Synonyms

    • spironolactone
    • 52-01-7
    • Aldactone
    • Verospirone
    • Spirolactone
    • Spiresis
    • Uractone
    • Xenalon
    • spironolattone
    • Espironolactona
    • Spironolactonum
    • Abbolactone
    • Diatensec
    • Laractone
    • SC 9420
    • SC-9420
    • Spironolactone ceva
    • Carospir
    • Spiretic
    • NSC-150399
    • DTXSID6034186
    • 27O7W4T232
    • CHEBI:9241
    • S-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
    • Veroshpiron
    • DTXCID4014186
    • SC9420
    • NSC150399
    • 3-(3-Keto-7-alpha-acetylthio-17-beta-hydroxy-4-androsten-17-alpha-yl)propionic acid lactone
    • 17alpha-Pregn-4-ene-21-carboxylic acid, 17-hydroxy-7alpha-mercapto-3-oxo-, gamma-lactone, acetate
    • Pregn-4-ene-21-carboxylic acid, 7-(acetylthio)-17-hydroxy-3-oxo-, gamma-lactone, (7alpha,17alpha)-
    • CARDALIS COMPONENT SPIRONOLACTONE
    • 7-alpha-(acetylthio)-17-alpha-hydroxy-3-oxopregn-4-ene-21-carboxylic acid, gamma-lactone
    • NovoSpiroton
    • Novo Spiroton
    • Spirono Isis
    • von ct, spiro
    • (1'S,2R,2'R,9'R,10'R,11'S,15'S)-9'-(acetylsulfanyl)-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-6'-ene-5,5'-dione
    • Gx spironol
    • Spirospare 25
    • Spiroctan 25
    • Spiroctan 50
    • Ct, Spiro Von
    • Spirospare 100
    • (1'S,2R,2'R,9'R,10'R,11'S,15'S)-9'-(acetylsulfanyl)-2',15'-dimethylspiro(oxolane-2,14'-tetracyclo(8.7.0.0^(2,7).0^(11,15))heptadecan)-6'-ene-5,5'-dione
    • S-((7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro(2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta(a)phenanthrene-17,2'-oxolane)-7-yl) ethanethioate
    • Spiroctan 100
    • RefChem:6256
    • C03DA01
    • 7alpha-Acetylsulfanyl-3-oxo-17alpha-pregn-4-ene-21,17-carbolactone
    • (1'S,2R,2'R,9'R,10'R,11'S,15'S)-9'-(acetylsulfanyl)-2',15'-dimethylspiro(oxolane-2,14'-tetracyclo(8.7.0.02,7.011,15)heptadecan)-6'-ene-5,5'-dione
    • 17-Hydroxy-7alpha-mercapto-3-oxo-17alpha-pregn-4-ene-21-carboxylic Acid, gamma Lactone, Acetate
    • 200-133-6
    • Euteberol
    • Spirolang
    • Verospiron
    • Spiroctan
    • Urusonin
    • Aldactone A
    • Spironocompren
    • Melarcon
    • Spiridon
    • Acelat
    • Alderon
    • Spirone
    • Dira
    • Spiro-Tablinen
    • Spironolactone A
    • Aldopur
    • Almatol
    • Aquareduct
    • Aldace
    • Deverol
    • Altex
    • Berlactone
    • MFCD00082250
    • 17-Hydroxy-7-alpha-mercapto-3-oxo-17-alpha-pregn-4-ene-21-carboxylic acid-gamma-lactone-7-acetate
    • C24H32O4S
    • CHEMBL1393
    • Spiro(17H-cyclopenta(a)phenauthrene-17,2'-(3'H)-furan)
    • Spironolactone RS
    • Spironolattone [DCIT]
    • 17-Hydroxy-7alpha-mercapto-3-oxo-17alpha-pregn-4-ene-21-carboxylic acid, gamma-lactone acetate
    • SNL
    • Aldactide
    • Spironolactonum [INN-Latin]
    • Espironolactona [INN-Spanish]
    • SC 15983
    • Spiro[17H-cyclopenta[a]phenauthrene-17,2'-(3'H)-furan]
    • Diatense
    • Aldactone (TN)
    • SMR000471892
    • HSDB 3184
    • EINECS 200-133-6
    • NSC 150399
    • BRN 0057767
    • spirotone
    • Spiranolactone
    • Qaialdo
    • UNII-27O7W4T232
    • 2oax
    • 3vhu
    • CAS-52-01-7
    • Spironolactone CRS
    • NCGC00015948-02
    • 3-(3-Keto-7.alpha.-acetylthio-17.beta.-hydroxy-4-androsten-17.alpha.-yl)propionic acid lactone
    • 7-.alpha.-(acetylthio)-17-.alpha.-hydroxy-3-oxopregn-4-ene-21-carboxylic acid, .gamma.-lactone
    • 7-alpha-Acetylthio-3-oxo-17-alpha-pregn-4-ene-21,17-beta-carbolactone
    • Spironolactone [USP:INN:BAN:JAN]
    • Prestwick0_000128
    • Prestwick1_000128
    • Prestwick2_000128
    • Prestwick3_000128
    • SC 9420, Aldactone
    • Spironolactone (Standard)
    • SPIRONOLACTONE [MI]
    • 3'-(3-Oxo-7-alpha-acetylthio-17-beta-hydroxyandrost-4-en-17-beta-yl)propionic acid lactone
    • SPIRONOLACTONE [INN]
    • SPIRONOLACTONE [JAN]
    • BIDD:PXR0071
    • SCHEMBL20939
    • BSPBio_000176
    • SPIRONOLACTONE [HSDB]
    • SPIRONOLACTONE [IARC]
    • 4-18-00-01601 (Beilstein Handbook Reference)
    • MLS001074672
    • MLS001333253
    • 52-01-7

  • Applications

    Spironolactone (CAS 52-01-7) is primarily used as an active pharmaceutical ingredient in potassium-sparing diuretic formulations. In pharmaceutical manufacturing, it is produced and formulated into prescription medications and may appear in compounding preparations. The compound is also encountered in medicinal chemistry and pharmaceutical research as a steroidal reference compound and may serve as a starting point for analytical method development and process research.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 23.02
    methanol 6.85
    isopropanol 15.98
    water 0.17
    ethyl acetate 113.82
    n-propanol 27.47
    acetone 98.78
    n-butanol 22.87
    acetonitrile 58.68
    DMF 228.02
    toluene 82.51
    isobutanol 17.67
    1,4-dioxane 165.56
    methyl acetate 66.68
    THF 235.45
    2-butanone 82.22
    n-pentanol 15.93
    sec-butanol 10.64
    n-hexane 0.45
    ethylene glycol 8.19
    NMP 173.72
    cyclohexane 2.72
    DMSO 110.56
    n-butyl acetate 43.32
    n-octanol 6.96
    chloroform 366.11
    n-propyl acetate 45.85
    acetic acid 75.3
    dichloromethane 200.78
    cyclohexanone 149.71
    propylene glycol 10.91
    isopropyl acetate 73.75
    DMAc 209.51
    2-ethoxyethanol 60.72
    isopentanol 19.06
    n-heptane 0.42
    ethyl formate 41.96
    1,2-dichloroethane 94.21
    n-hexanol 17.96
    2-methoxyethanol 96.03
    isobutyl acetate 32.97
    tetrachloromethane 22.46
    n-pentyl acetate 31.81
    transcutol 160.91
    n-heptanol 12.17
    ethylbenzene 19.23
    MIBK 48.34
    2-propoxyethanol 103.0
    tert-butanol 14.36
    MTBE 11.79
    2-butoxyethanol 54.88
    propionic acid 42.71
    o-xylene 27.77
    formic acid 28.05
    diethyl ether 30.22
    m-xylene 35.51
    p-xylene 24.3
    chlorobenzene 104.44
    dimethyl carbonate 92.34
    n-octane 0.2
    formamide 56.49
    cyclopentanone 197.86
    2-pentanone 82.59
    anisole 65.48
    cyclopentyl methyl ether 66.91
    gamma-butyrolactone 217.0
    1-methoxy-2-propanol 99.86
    pyridine 191.96
    3-pentanone 65.37
    furfural 222.36
    n-dodecane 0.25
    diethylene glycol 78.04
    diisopropyl ether 7.39
    tert-amyl alcohol 8.23
    acetylacetone 154.11
    n-hexadecane 0.33
    acetophenone 75.71
    methyl propionate 99.94
    isopentyl acetate 41.95
    trichloroethylene 317.95
    n-nonanol 8.62
    cyclohexanol 26.29
    benzyl alcohol 62.11
    2-ethylhexanol 9.53
    isooctanol 10.12
    dipropyl ether 13.19
    1,2-dichlorobenzene 86.25
    ethyl lactate 37.21
    propylene carbonate 115.74
    n-methylformamide 76.94
    2-pentanol 11.11
    n-pentane 0.64
    1-propoxy-2-propanol 58.96
    1-methoxy-2-propyl acetate 100.99
    2-(2-methoxypropoxy) propanol 53.29
    mesitylene 15.52
    ε-caprolactone 136.48
    p-cymene 8.63
    epichlorohydrin 222.72
    1,1,1-trichloroethane 88.86
    2-aminoethanol 19.83
    morpholine-4-carbaldehyde 260.65
    sulfolane 188.69
    2,2,4-trimethylpentane 0.4
    2-methyltetrahydrofuran 73.15
    n-hexyl acetate 32.08
    isooctane 0.41
    2-(2-butoxyethoxy)ethanol 66.48
    sec-butyl acetate 32.73
    tert-butyl acetate 51.2
    decalin 1.21
    glycerin 33.12
    diglyme 136.38
    acrylic acid 52.02
    isopropyl myristate 13.37
    n-butyric acid 80.84
    acetyl acetate 106.5
    di(2-ethylhexyl) phthalate 25.29
    ethyl propionate 50.24
    nitromethane 180.61
    1,2-diethoxyethane 37.16
    benzonitrile 85.14
    trioctyl phosphate 14.48
    1-bromopropane 30.91
    gamma-valerolactone 354.76
    n-decanol 5.76
    triethyl phosphate 24.19
    4-methyl-2-pentanol 9.86
    propionitrile 52.83
    vinylene carbonate 143.99
    1,1,2-trichlorotrifluoroethane 180.53
    DMS 62.35
    cumene 9.91
    2-octanol 5.42
    2-hexanone 37.31
    octyl acetate 18.03
    limonene 8.87
    1,2-dimethoxyethane 89.85
    ethyl orthosilicate 21.06
    tributyl phosphate 16.55
    diacetone alcohol 58.49
    N,N-dimethylaniline 34.35
    acrylonitrile 84.58
    aniline 102.32
    1,3-propanediol 38.8
    bromobenzene 107.36
    dibromomethane 104.86
    1,1,2,2-tetrachloroethane 208.89
    2-methyl-cyclohexyl acetate 34.88
    tetrabutyl urea 23.28
    diisobutyl methanol 6.31
    2-phenylethanol 59.3
    styrene 29.05
    dioctyl adipate 28.13
    dimethyl sulfate 122.91
    ethyl butyrate 35.17
    methyl lactate 66.15
    butyl lactate 35.38
    diethyl carbonate 28.91
    propanediol butyl ether 37.97
    triethyl orthoformate 29.47
    p-tert-butyltoluene 7.72
    methyl 4-tert-butylbenzoate 55.18
    morpholine 173.86
    tert-butylamine 6.2
    n-dodecanol 3.9
    dimethoxymethane 173.65
    ethylene carbonate 115.91
    cyrene 84.09
    2-ethoxyethyl acetate 71.47
    2-ethylhexyl acetate 31.24
    1,2,4-trichlorobenzene 120.67
    4-methylpyridine 187.1
    dibutyl ether 7.3
    2,6-dimethyl-4-heptanol 6.31
    DEF 87.35
    dimethyl isosorbide 99.77
    tetrachloroethylene 113.36
    eugenol 64.35
    triacetin 64.26
    span 80 41.5
    1,4-butanediol 16.17
    1,1-dichloroethane 95.0
    2-methyl-1-pentanol 12.3
    methyl formate 55.76
    2-methyl-1-butanol 15.15
    n-decane 0.47
    butyronitrile 43.38
    3,7-dimethyl-1-octanol 8.04
    1-chlorooctane 3.38
    1-chlorotetradecane 1.35
    n-nonane 0.34
    undecane 0.33
    tert-butylcyclohexane 0.74
    cyclooctane 0.81
    cyclopentanol 31.74
    tetrahydropyran 94.89
    tert-amyl methyl ether 10.21
    2,5,8-trioxanonane 89.06
    1-hexene 3.27
    2-isopropoxyethanol 41.67
    2,2,2-trifluoroethanol 50.6
    methyl butyrate 54.24

    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