Quinine hydrochloride dihydrate

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  • Identifiers

    CAS number
    6119-47-7

    Molecular formula
    C20H29ClN2O4

    SMILES
    COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O.O.O.Cl

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 52.97%
    Roasted 22.39%
    Animal 21.91%
    Nutty 20.94%
    Popcorn 20.35%
    Bitter 19.32%
    Savory 18.28%
    Cooling 17.81%
    Burnt 17.01%
    Sweet 16.83%

     

    Flavor
    Bitter 87.94%
    Odorless 22.85%
    Sweet-like 20.75%
    Cedarleaf 20.53%
    Bland 20.14%
    Alkaline 19.31%
    Nitrile 19.28%
    Cereal 18.97%
    Very strong 18.94%
    Indole 18.8%

     

    Odor impact est.
    Low

  • Properties

    pKa est.
    7.04 (neutral)

    Molecular weight
    396.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    666°C

    Flash point

    • 246.13 ˚C est.

  • Synonyms

    • Quinine hydrochloride dihydrate
    • 6119-47-7
    • Quinine monohydrochloride dihydrate
    • Quinine hydrochloride
    • Quinine HCl Dihydrate
    • Quinine monohydrochloride
    • DTXSID2047694
    • UNII-711S8Y0T33
    • Quinine (hydrochloride dihydrate)
    • Cinchonan-9-ol, 6'-methoxy-, monohydrochloride, dihydrate, (8a,9R)-
    • Quinidine Hydrochloride Dihydrate
    • DTXCID90819921
    • 711S8Y0T33
    • (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;dihydrate;hydrochloride
    • Quinine.HCl.dihydrate
    • Chininum muriaticum
    • QUININE HYDROCHLORIDE DIHYDRATE [MI]
    • QUININE HYDROCHLORIDE DIHYDRATE [WHO-DD]
    • (R)-(5-Ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;dihydrate;hydrochloride
    • quinine dihydrate hydrochloride
    • Quinine hydrochloride hydrate
    • (R)-(6-Methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol hydrochloride dihydrate
    • MFCD00078498
    • FEMA NO. 2976, DIHYDRATE-
    • 130-89-2
    • Quinine hydrochloride; (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]oct-2-yl](6-methoxyquinolin-4-yl)methanol hydrochloride; Quinidine Sulfate Impurity A as Hydrochloride Dihydrate; Quinidine Impurity A as Hydrochloride Dihydrate
    • MFCD00151248
    • Chinini hydrochloridum
    • HY-B0433AR
    • Quinine, hydrochloride dihydrate
    • CHEMBL3706390
    • Quinine hydrochloride [JAN:NF]
    • Quinine monohydrochloride hydrate
    • HY-B0433A
    • MPQKYZPYCSTMEI-FLZPLBAKSA-N
    • CHININUM MURIATICUM [HPUS]
    • QUININE HYDROCHLORIDE [FCC]
    • Quinine monohydrochloride monohydrate
    • Tox21_303565
    • QUININE HYDROCHLORIDE [MART.]
    • AKOS025310495
    • QUININE HYDROCHLORIDE [WHO-IP]
    • CCG-268615
    • FQ43018
    • NCGC00257303-01
    • Quinine monohydrochloride dihydrate, 90%
    • QUININE MONOHYDROCHLORIDE DIHYRATE
    • 60-93-5 (.2HCl)
    • CAS-6119-47-7
    • QUININE HYDROCHLORIDE HYDRATE [JAN]
    • QUININE HYDROCHLORIDE [EP MONOGRAPH]
    • Quinine (hydrochloride dihydrate) (Standard)
    • QUININI HYDROCHLORIDUM [WHO-IP LATIN]
    • S2502
    • D95104
    • QUININE HYDROCHLORIDE DIHYDRATE [MART.]
    • QUININE HYDROCHLORIDE DIHYDRATE [USP-RS]
    • Quinine monohydrochloride dihydrate, >=95%, FG
    • Quinine hydrochloride dihydrate, analytical standard
    • Q27265906
    • Quinine.HCl.dihydrate, 1mg/ml in Ethanol (as free base)
    • Quinine hydrochloride dihydrate, tested according to Ph.Eur.
    • Quinine monohydrochloride dihydrate, Vetec(TM) reagent grade, 88%
    • (8.ALPHA.,9R)-6'-METHOXYCINCHONAN-9-OL HYDROCHLORIDE DIHYDRATE
    • Quinine hydrochloride dihydrate, BioReagent, suitable for fluorescence, >=98.0% (NT)
    • Quinine hydrochloride dihydrate, United States Pharmacopeia (USP) Reference Standard
    • (R)-(6-Methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methanolhydrochloridedihydrate

  • Applications

    Quinine monohydrochloride dihydrate (CAS 6119-47-7) is the di-hydrate hydrochloride salt of the quinoline alkaloid quinine, employed pharmaceutically as an antimalarial for uncomplicated and chloroquine-resistant Plasmodium falciparum infections, as an antipyretic during malarial paroxysms, and off-label to relieve nocturnal leg cramps; in the beverage and flavor industry it serves as the classic bittering agent of tonic water, citrus sodas and flavored alcoholic drinks, moderating sweetness and masking metallic after-tastes of non-nutritive sweeteners; in analytical and research laboratories it is used as a fluorescence quantum-yield standard, for calibration of fluorometers, as a photochemical probe and pH indicator, in cell-based screening assays for antiparasitic compounds, and in analytical chemistry as a reagent for the determination of strong inorganic anions, while its well-defined crystalline form also makes it useful for optical and crystallographic teaching demonstrations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 22.73
    methanol 25.8
    isopropanol 14.18
    water 0.17
    ethyl acetate 16.07
    n-propanol 24.77
    acetone 11.88
    n-butanol 26.39
    acetonitrile 5.86
    DMF 22.77
    toluene 11.75
    isobutanol 16.43
    1,4-dioxane 39.61
    methyl acetate 11.88
    THF 53.34
    2-butanone 18.55
    n-pentanol 13.43
    sec-butanol 11.92
    n-hexane 0.18
    ethylene glycol 9.41
    NMP 9.99
    cyclohexane 0.7
    DMSO 52.49
    n-butyl acetate 10.19
    n-octanol 2.97
    chloroform 72.91
    n-propyl acetate 8.36
    acetic acid 68.25
    dichloromethane 73.75
    cyclohexanone 30.25
    propylene glycol 6.19
    isopropyl acetate 10.65
    DMAc 37.26
    2-ethoxyethanol 53.66
    isopentanol 21.78
    n-heptane 0.41
    ethyl formate 15.11
    1,2-dichloroethane 45.49
    n-hexanol 10.81
    2-methoxyethanol 86.42
    isobutyl acetate 6.22
    tetrachloromethane 6.68
    n-pentyl acetate 9.34
    transcutol 203.73
    n-heptanol 6.83
    ethylbenzene 2.82
    MIBK 11.24
    2-propoxyethanol 49.06
    tert-butanol 10.19
    MTBE 4.41
    2-butoxyethanol 29.17
    propionic acid 15.86
    o-xylene 5.51
    formic acid 52.36
    diethyl ether 10.02
    m-xylene 8.21
    p-xylene 3.4
    chlorobenzene 12.54
    dimethyl carbonate 9.22
    n-octane 0.19
    formamide 57.02
    cyclopentanone 24.89
    2-pentanone 16.1
    anisole 6.09
    cyclopentyl methyl ether 15.58
    gamma-butyrolactone 28.27
    1-methoxy-2-propanol 44.9
    pyridine 41.88
    3-pentanone 11.35
    furfural 48.92
    n-dodecane 0.14
    diethylene glycol 56.65
    diisopropyl ether 2.28
    tert-amyl alcohol 8.74
    acetylacetone 20.51
    n-hexadecane 0.16
    acetophenone 9.64
    methyl propionate 13.96
    isopentyl acetate 12.03
    trichloroethylene 101.75
    n-nonanol 3.81
    cyclohexanol 16.63
    benzyl alcohol 15.55
    2-ethylhexanol 5.79
    isooctanol 6.15
    dipropyl ether 5.04
    1,2-dichlorobenzene 10.82
    ethyl lactate 8.49
    propylene carbonate 14.51
    n-methylformamide 23.19
    2-pentanol 11.01
    n-pentane 0.43
    1-propoxy-2-propanol 25.86
    1-methoxy-2-propyl acetate 20.54
    2-(2-methoxypropoxy) propanol 25.16
    mesitylene 3.5
    ε-caprolactone 25.08
    p-cymene 3.05
    epichlorohydrin 78.48
    1,1,1-trichloroethane 17.05
    2-aminoethanol 19.1
    morpholine-4-carbaldehyde 38.46
    sulfolane 28.85
    2,2,4-trimethylpentane 0.31
    2-methyltetrahydrofuran 18.78
    n-hexyl acetate 8.01
    isooctane 0.24
    2-(2-butoxyethoxy)ethanol 45.75
    sec-butyl acetate 5.95
    tert-butyl acetate 9.74
    decalin 0.35
    glycerin 24.08
    diglyme 86.39
    acrylic acid 17.62
    isopropyl myristate 3.26
    n-butyric acid 33.87
    acetyl acetate 11.89
    di(2-ethylhexyl) phthalate 6.5
    ethyl propionate 6.75
    nitromethane 48.72
    1,2-diethoxyethane 24.83
    benzonitrile 12.3
    trioctyl phosphate 4.12
    1-bromopropane 11.79
    gamma-valerolactone 61.27
    n-decanol 2.83
    triethyl phosphate 6.57
    4-methyl-2-pentanol 7.23
    propionitrile 8.41
    vinylene carbonate 19.5
    1,1,2-trichlorotrifluoroethane 71.45
    DMS 9.65
    cumene 2.18
    2-octanol 3.14
    2-hexanone 7.93
    octyl acetate 4.66
    limonene 3.34
    1,2-dimethoxyethane 42.21
    ethyl orthosilicate 7.14
    tributyl phosphate 5.29
    diacetone alcohol 19.55
    N,N-dimethylaniline 5.0
    acrylonitrile 13.04
    aniline 22.39
    1,3-propanediol 47.24
    bromobenzene 10.77
    dibromomethane 31.39
    1,1,2,2-tetrachloroethane 66.77
    2-methyl-cyclohexyl acetate 8.68
    tetrabutyl urea 6.8
    diisobutyl methanol 3.87
    2-phenylethanol 16.06
    styrene 2.96
    dioctyl adipate 6.52
    dimethyl sulfate 14.18
    ethyl butyrate 8.35
    methyl lactate 12.7
    butyl lactate 12.23
    diethyl carbonate 6.48
    propanediol butyl ether 19.49
    triethyl orthoformate 8.81
    p-tert-butyltoluene 2.61
    methyl 4-tert-butylbenzoate 13.14
    morpholine 55.04
    tert-butylamine 3.83
    n-dodecanol 2.09
    dimethoxymethane 34.85
    ethylene carbonate 17.15
    cyrene 19.93
    2-ethoxyethyl acetate 25.18
    2-ethylhexyl acetate 8.54
    1,2,4-trichlorobenzene 14.72
    4-methylpyridine 24.16
    dibutyl ether 3.54
    2,6-dimethyl-4-heptanol 3.87
    DEF 18.32
    dimethyl isosorbide 37.5
    tetrachloroethylene 51.25
    eugenol 17.58
    triacetin 13.55
    span 80 15.92
    1,4-butanediol 13.3
    1,1-dichloroethane 21.07
    2-methyl-1-pentanol 12.6
    methyl formate 18.36
    2-methyl-1-butanol 17.99
    n-decane 0.24
    butyronitrile 10.27
    3,7-dimethyl-1-octanol 4.61
    1-chlorooctane 1.39
    1-chlorotetradecane 0.6
    n-nonane 0.19
    undecane 0.18
    tert-butylcyclohexane 0.28
    cyclooctane 0.33
    cyclopentanol 12.42
    tetrahydropyran 27.74
    tert-amyl methyl ether 4.5
    2,5,8-trioxanonane 53.76
    1-hexene 0.97
    2-isopropoxyethanol 26.61
    2,2,2-trifluoroethanol 23.62
    methyl butyrate 9.07

    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