Propafenone

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  • Identifiers

    CAS number
    54063-53-5

    Molecular formula
    C21H27NO3

    SMILES
    CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sweet 36.04%
    Savory 32.23%
    Odorless 28.04%
    Fishy 26.75%
    Meaty 23.96%
    Cooling 23.83%
    Bitter 22.25%
    Animal 22.16%
    Citrus 22.03%
    Spicy 21.97%

     

    Flavor
    Odorless 35.27%
    Mild 32.54%
    Bitter 30.3%
    Sweet 28.02%
    Fruity 24.51%
    Herbal 24.13%
    Bland 22.56%
    Sweet-like 20.39%
    Ethyl benzoate 19.55%
    Petitgrain 19.36%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    8.07 (weak base)

    Molecular weight
    341.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    551°C

    Flash point

    • 202.74 ˚C est.

    Solubility expt.

    • Slightly soluble
    • 7.58e-03 g/L

  • Synonyms

    • propafenone
    • 54063-53-5
    • Propafenona
    • 1-(2-(2-hydroxy-3-(propylamino)propoxy)phenyl)-3-phenylpropan-1-one
    • Propafenonum
    • Propafenon Hexal
    • GNF-Pf-4594
    • 1-(2-(2-Hydroxy-3-(propylamino)propoxy)phenyl)-3-phenyl-1-propanone
    • 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one
    • 68IQX3T69U
    • DTXSID9045184
    • 1-{2-[2-hydroxy-3-(propylamino)propoxy]phenyl}-3-phenylpropan-1-one
    • DTXCID7025184
    • CHEBI:63619
    • 1-Propanone, 1-(2-(2-hydroxy-3-(propylamino)propoxy)phenyl)-3-phenyl-
    • 2-(2'-hydroxy-3'-propylaminopropoxy)-omega-phenylpropiophenone
    • 1-Propanone, 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenyl-
    • Norfenon
    • Pintoform
    • Propafenon Minden
    • RefChem:55924
    • GlyTouCan:G40724BB
    • SA79
    • C01BC03
    • G40724BB
    • 258-955-6
    • Rythmol
    • Propafenonum [INN-Latin]
    • Propafenona [INN-Spanish]
    • Propafenone (INN)
    • MFCD00216020
    • CHEMBL631
    • 1-[2-(2-hydroxy-3-propylamino-propoxy)phenyl]-3-phenyl-propan-1-one
    • Paraffin with ceresin
    • NCGC00015819-06
    • 1-(2-(2-Hydroxy-3-propylaminopropoxy)phenyl)-3-phenylpropan-1-one
    • PROPAFENONE [INN]
    • 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenyl-propan-1-one
    • Propafenone [INN:BAN]
    • CAS-54063-53-5
    • EINECS 258-955-6
    • UNII-68IQX3T69U
    • Rhytmol
    • 1-[2-(2-hydroxy-3-propylaminopropoxy)phenyl]-3-phenylpropan-1-one
    • (R)-SA-79
    • (S)-SA-79
    • HSDB 7929
    • (+/-)-Propafenone
    • Propafenone (Standard)
    • Spectrum_001612
    • PROPAFENONE [MI]
    • Prestwick0_000499
    • Prestwick1_000499
    • Prestwick2_000499
    • Prestwick3_000499
    • Spectrum2_001603
    • Spectrum3_001905
    • Spectrum4_000209
    • Spectrum5_001271
    • C07381
    • PROPAFENONE [VANDF]
    • Lopac0_000919
    • SCHEMBL27865
    • BSPBio_000397
    • BSPBio_001465
    • BSPBio_003470
    • KBioGR_000817
    • KBioSS_002092
    • PROPAFENONE [WHO-DD]
    • DivK1c_000906
    • SPBio_001605
    • SPBio_002318
    • BPBio1_000437
    • GTPL2561
    • orb1310219
    • SCHEMBL16730120
    • BCBcMAP01_000079
    • HY-B0432R
    • KBio1_000906
    • KBio2_002092
    • KBio2_004660
    • KBio2_007228
    • KBio3_002974
    • NINDS_000906
    • HMS1791J07
    • HMS1989J07
    • HMS2089E09
    • HMS3259O16
    • HMS3402J07
    • HMS3656O08
    • HMS5081K13
    • HMS5087K05
    • HY-B0432
    • Tox21_110228
    • BDBM50067133
    • EBC-06046
    • MSK160272
    • s2500
    • s5789
    • STL284627
    • AKOS000276940
    • AKOS022106720
    • Tox21_110228_1
    • CCG-205001
    • DB01182
    • NC00582
    • SDCCGSBI-0050894.P004
    • IDI1_000906
    • NCGC00015819-04
    • NCGC00015819-05
    • NCGC00015819-07
    • NCGC00015819-08
    • NCGC00015819-10
    • NCGC00015819-11
    • NCGC00015819-15
    • NCGC00015819-24
    • NCGC00089784-02
    • NCGC00089784-03
    • NCGC00089784-04
    • NCGC00089784-05
    • AC-37643
    • SBI-0050894.P003
    • AB00053687
    • CS-0009325
    • NS00010400
    • SW196964-3
    • EN300-58332
    • 54063-53-5

  • Applications

    Propafenone (CAS 54063-53-5) is principally used as an active pharmaceutical ingredient (API) in antiarrhythmic medications within pharmaceutical manufacturing; it is also evaluated in medicinal chemistry for structure–activity relationships and lead optimization of related compounds, and may serve as an analytical reference standard in pharmaceutical labs for method development and quality control; additionally, it is encountered as a synthetic intermediate in the exploration of related antiarrhythmic agents during research and development.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 56.65
    methanol 157.1
    isopropanol 19.88
    water 2.47
    ethyl acetate 81.57
    n-propanol 35.13
    acetone 205.82
    n-butanol 28.7
    acetonitrile 67.62
    DMF 239.68
    toluene 29.03
    isobutanol 23.47
    1,4-dioxane 74.49
    methyl acetate 72.08
    THF 168.05
    2-butanone 86.35
    n-pentanol 27.39
    sec-butanol 20.27
    n-hexane 0.59
    ethylene glycol 43.1
    NMP 202.44
    cyclohexane 1.91
    DMSO 883.38
    n-butyl acetate 34.91
    n-octanol 13.32
    chloroform 266.16
    n-propyl acetate 46.3
    acetic acid 295.43
    dichloromethane 363.34
    cyclohexanone 159.27
    propylene glycol 46.78
    isopropyl acetate 43.86
    DMAc 391.61
    2-ethoxyethanol 91.22
    isopentanol 27.67
    n-heptane 0.99
    ethyl formate 66.58
    1,2-dichloroethane 249.54
    n-hexanol 23.08
    2-methoxyethanol 145.33
    isobutyl acetate 28.74
    tetrachloromethane 17.73
    n-pentyl acetate 28.15
    transcutol 280.86
    n-heptanol 18.09
    ethylbenzene 12.76
    MIBK 45.06
    2-propoxyethanol 77.44
    tert-butanol 28.37
    MTBE 18.77
    2-butoxyethanol 56.49
    propionic acid 88.64
    o-xylene 19.99
    formic acid 175.26
    diethyl ether 18.06
    m-xylene 18.56
    p-xylene 15.98
    chlorobenzene 64.62
    dimethyl carbonate 69.95
    n-octane 0.73
    formamide 243.58
    cyclopentanone 198.55
    2-pentanone 67.58
    anisole 35.88
    cyclopentyl methyl ether 49.49
    gamma-butyrolactone 225.45
    1-methoxy-2-propanol 80.59
    pyridine 107.59
    3-pentanone 59.45
    furfural 207.94
    n-dodecane 0.89
    diethylene glycol 93.65
    diisopropyl ether 6.05
    tert-amyl alcohol 27.71
    acetylacetone 143.85
    n-hexadecane 0.99
    acetophenone 62.35
    methyl propionate 77.25
    isopentyl acetate 34.62
    trichloroethylene 423.99
    n-nonanol 14.05
    cyclohexanol 39.11
    benzyl alcohol 51.97
    2-ethylhexanol 16.02
    isooctanol 16.39
    dipropyl ether 14.07
    1,2-dichlorobenzene 64.83
    ethyl lactate 45.06
    propylene carbonate 121.37
    n-methylformamide 131.87
    2-pentanol 14.1
    n-pentane 0.5
    1-propoxy-2-propanol 47.42
    1-methoxy-2-propyl acetate 60.95
    2-(2-methoxypropoxy) propanol 57.93
    mesitylene 10.76
    ε-caprolactone 113.44
    p-cymene 10.08
    epichlorohydrin 261.37
    1,1,1-trichloroethane 94.38
    2-aminoethanol 59.72
    morpholine-4-carbaldehyde 166.36
    sulfolane 355.66
    2,2,4-trimethylpentane 1.28
    2-methyltetrahydrofuran 54.32
    n-hexyl acetate 30.99
    isooctane 0.74
    2-(2-butoxyethoxy)ethanol 72.03
    sec-butyl acetate 28.13
    tert-butyl acetate 44.47
    decalin 2.13
    glycerin 93.15
    diglyme 160.26
    acrylic acid 112.69
    isopropyl myristate 13.63
    n-butyric acid 107.47
    acetyl acetate 87.29
    di(2-ethylhexyl) phthalate 24.7
    ethyl propionate 38.29
    nitromethane 423.03
    1,2-diethoxyethane 45.73
    benzonitrile 52.84
    trioctyl phosphate 16.04
    1-bromopropane 39.68
    gamma-valerolactone 234.34
    n-decanol 10.72
    triethyl phosphate 27.9
    4-methyl-2-pentanol 13.61
    propionitrile 38.27
    vinylene carbonate 123.4
    1,1,2-trichlorotrifluoroethane 246.01
    DMS 54.06
    cumene 9.63
    2-octanol 9.62
    2-hexanone 43.71
    octyl acetate 19.01
    limonene 13.47
    1,2-dimethoxyethane 108.46
    ethyl orthosilicate 24.52
    tributyl phosphate 20.01
    diacetone alcohol 71.03
    N,N-dimethylaniline 28.32
    acrylonitrile 74.32
    aniline 56.68
    1,3-propanediol 68.28
    bromobenzene 60.52
    dibromomethane 155.47
    1,1,2,2-tetrachloroethane 305.09
    2-methyl-cyclohexyl acetate 33.09
    tetrabutyl urea 28.53
    diisobutyl methanol 10.18
    2-phenylethanol 40.49
    styrene 16.95
    dioctyl adipate 30.81
    dimethyl sulfate 142.91
    ethyl butyrate 32.95
    methyl lactate 78.58
    butyl lactate 40.48
    diethyl carbonate 29.67
    propanediol butyl ether 50.07
    triethyl orthoformate 28.62
    p-tert-butyltoluene 9.23
    methyl 4-tert-butylbenzoate 52.46
    morpholine 86.96
    tert-butylamine 11.22
    n-dodecanol 8.47
    dimethoxymethane 133.37
    ethylene carbonate 96.53
    cyrene 77.7
    2-ethoxyethyl acetate 56.29
    2-ethylhexyl acetate 25.86
    1,2,4-trichlorobenzene 81.3
    4-methylpyridine 73.81
    dibutyl ether 13.34
    2,6-dimethyl-4-heptanol 10.18
    DEF 93.9
    dimethyl isosorbide 93.9
    tetrachloroethylene 178.5
    eugenol 54.46
    triacetin 64.54
    span 80 45.5
    1,4-butanediol 38.85
    1,1-dichloroethane 117.73
    2-methyl-1-pentanol 28.72
    methyl formate 126.28
    2-methyl-1-butanol 27.98
    n-decane 1.37
    butyronitrile 33.21
    3,7-dimethyl-1-octanol 14.34
    1-chlorooctane 8.29
    1-chlorotetradecane 3.7
    n-nonane 1.08
    undecane 1.06
    tert-butylcyclohexane 1.56
    cyclooctane 0.84
    cyclopentanol 38.87
    tetrahydropyran 50.97
    tert-amyl methyl ether 20.16
    2,5,8-trioxanonane 109.77
    1-hexene 3.89
    2-isopropoxyethanol 55.35
    2,2,2-trifluoroethanol 130.83
    methyl butyrate 56.94

    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