Clemastine

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  • Identifiers

    CAS number
    15686-51-8

    Molecular formula
    C21H26ClNO

    SMILES
    C[C@@](C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCC[C@H]3CCCN3C

  • Odor profile

    Fragrance
    Floral 60.0%
    Sweet 43.4%
    Fruity 38.96%
    Animal 31.99%
    Grape 29.27%
    Fresh 27.95%
    Rose 27.14%
    Neroli 26.13%
    Grapefruit 25.77%
    Lily 25.62%

     

    Flavor
    Fruity 43.56%
    Bitter 43.31%
    Floral 32.27%
    Green 31.04%
    Earthy 26.65%
    Sweet 24.98%
    Herbal 23.76%
    Mild 21.91%
    Hummus 20.71%
    Rosy 20.45%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.0

    pKa est.
    7.55 (neutral)

    Molecular weight
    343.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    431°C

    Melting point expt.

    • 178 °C (hydrogen fumarate formulation)

    Flash point

    • 180.85 ˚C est.

    Solubility expt.

    • Soluble (hydrogen fumarate formulation)
    • 4.05e-04 g/L

  • Synonyms

    • clemastine
    • 15686-51-8
    • Meclastin
    • Mecloprodin
    • Clemastina
    • Clemastinum [INN-Latin]
    • Clemastina [INN-Spanish]
    • HS-592
    • Clemastinum
    • Clemastin
    • (+)-(2R)-2-(2-(((R)-p-Chloro-alpha-methyl-alpha-phenylbenzyl)oxy)ethyl)-1-methylpyrrolidine
    • UNII-95QN29S1ID
    • 95QN29S1ID
    • CHEBI:3738
    • Pyrrolidine, 2-(2-(1-(4-chlorophenyl)-1-phenylethoxy)ethyl)-1-methyl-, (R-(R*,R*))-
    • NSC-756685
    • 2-(2-(4-Chlor-alpha-methylbenzhydryloxy)ethyl)-1-methylpyrrolidin
    • CHEMBL1626
    • (2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine
    • (2R)-2-{2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl}-1-methylpyrrolidine
    • DTXSID2022832
    • (+)-(2R)-2-[2-[[(R)-p-Chloro-alpha-methyl-alpha-phenylbenzyl]oxy]ethyl]-1-methylpyrrolidine
    • NSC 756685
    • Clemastinum (INN-Latin)
    • Clemastina (INN-Spanish)
    • HS 592
    • MLS002154260
    • PYRROLIDINE, 2-(2-(1-(4-CHLOROPHENYL)-1-PHENYLETHOXY)ETHYL)-1-METHYL-, (R-(R*,R*))
    • CLEMASTINE [USAN]
    • Tavist (*Fumarate*)
    • NCGC00016710-01
    • SMR001233520
    • CAS-14976-57-9
    • Clemastine [USAN:INN:BAN]
    • (2R)-2-(2-((1R)-1-(4-chlorophenyl)-1-phenylethoxy)ethyl)-1-methylpyrrolidine
    • (R)-2-(2-((R)-1-(4-chlorophenyl)-1-phenylethoxy)ethyl)-1-methylpyrrolidine
    • (R)-2-[2-[(R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine
    • 63813-90-1
    • Tocris-1453
    • CLEMASTINE [INN]
    • Prestwick0_000306
    • Prestwick1_000306
    • Prestwick2_000306
    • Prestwick3_000306
    • Spectrum2_000689
    • Spectrum3_000353
    • Spectrum4_000955
    • Spectrum5_001520
    • Lopac-C-8903
    • CLEMASTINE [VANDF]
    • SCHEMBL4178
    • CLEMASTINE [WHO-DD]
    • BSPBio_000272
    • BSPBio_002045
    • KBioGR_001570
    • BIDD:GT0391
    • DivK1c_000285
    • SPBio_000817
    • SPBio_002491
    • BPBio1_000300
    • DTXCID502832
    • GTPL6063
    • BDBM94606
    • KBio1_000285
    • KBio3_001265
    • D04AA14
    • R06AA04
    • cid_45479735
    • NINDS_000285
    • HMS2089I22
    • KUC112480N
    • HY-B0298
    • BDBM50253157
    • DL-247
    • 2(R)-[2-[(1R)-(4-Chlorophenyl)-1-phenyl-ethoxy]ethyl-1-methylpyrrolidine
    • AKOS040744480
    • DB00283
    • FC20473
    • (2R)-2-(2-{[(1R)-1-(4-chlorophenyl)-1-phenylethyl]oxy}ethyl)-1-methylpyrrolidine
    • IDI1_000285
    • NCGC00015281-01
    • NCGC00016710-02
    • NCGC00025168-01
    • KSC-315-033-
    • TS-08087
    • SBI-0052796.P003
    • CS-0009288
    • NS00126977
    • EN300-708799
    • G92457
    • AB00053766-06
    • AB00053766-07
    • AB00053766_08
    • AB00053766_09
    • Q418145
    • BRD-K30240666-051-05-0
    • BRD-K30240666-051-08-4
    • BRD-K30240666-051-13-4
    • BRD-K30240666-051-14-2
    • BRD-K30240666-051-15-9
    • (2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenyl-ethoxy]ethyl]-1-methyl-pyrrolidine
    • (2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenyl-ethoxy]ethyl]-1-methyl-pyrrolidine;fumarate
    • Pyrrolidine,2-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methyl-,(r*,r*)-(+-)-
    • (+)-(2R)-2-(-(((R)-P-CHLORO-.ALPHA.-METHYL-.ALPHA.-PHENYLBENZYL)OXY)ETHYL)-1-METHYLPYRROLIDINE
    • (+)-(2R)-2-(-(((R)-P-CHLORO-alpha-METHYL-alpha-PHENYLBENZYL)OXY)ETHYL)-1-METHYLPYRROLIDINE
    • (2R)-2-[2-[(1R)-1-(4-Chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine (2E)-2-butenedioate;(+)-2-[2-[(p-Chloro-a-methyl-a-
    • (E)-2-butenedioate;(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine
    • (E)-but-2-enedioate;(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenyl-ethoxy]ethyl]-1-methyl-pyrrolidine
    • (E)-but-2-enedioate;(2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine

  • Applications

    Clemastine, CAS 15686-51-8, is principally used as an active pharmaceutical ingredient in antihistamine products and cold formulations, commonly as the fumarate salt in oral dosage forms such as tablets, capsules, or syrups; it is also employed in pharmaceutical R&D as a reference standard for purity and stability testing and quality-control procedures, with broader industrial use being limited and subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 165.42
    methanol 90.39
    isopropanol 106.31
    water 0.14
    ethyl acetate 344.68
    n-propanol 203.26
    acetone 180.41
    n-butanol 217.96
    acetonitrile 58.28
    DMF 114.51
    toluene 319.81
    isobutanol 149.88
    1,4-dioxane 564.72
    methyl acetate 214.79
    THF 480.46
    2-butanone 286.08
    n-pentanol 160.7
    sec-butanol 125.2
    n-hexane 7.2
    ethylene glycol 13.62
    NMP 125.16
    cyclohexane 34.48
    DMSO 114.15
    n-butyl acetate 266.79
    n-octanol 40.08
    chloroform 2251.26
    n-propyl acetate 223.39
    acetic acid 139.52
    dichloromethane 1779.83
    cyclohexanone 433.41
    propylene glycol 31.65
    isopropyl acetate 248.64
    DMAc 349.89
    2-ethoxyethanol 275.23
    isopentanol 188.73
    n-heptane 9.21
    ethyl formate 152.88
    1,2-dichloroethane 831.37
    n-hexanol 131.52
    2-methoxyethanol 262.71
    isobutyl acetate 193.53
    tetrachloromethane 170.57
    n-pentyl acetate 151.05
    transcutol 952.74
    n-heptanol 64.26
    ethylbenzene 102.29
    MIBK 181.39
    2-propoxyethanol 295.16
    tert-butanol 102.01
    MTBE 205.12
    2-butoxyethanol 175.49
    propionic acid 104.94
    o-xylene 137.09
    formic acid 38.09
    diethyl ether 307.99
    m-xylene 149.76
    p-xylene 130.99
    chlorobenzene 402.14
    dimethyl carbonate 112.72
    n-octane 3.96
    formamide 50.8
    cyclopentanone 270.9
    2-pentanone 241.36
    anisole 227.69
    cyclopentyl methyl ether 241.13
    gamma-butyrolactone 282.24
    1-methoxy-2-propanol 200.69
    pyridine 439.17
    3-pentanone 239.16
    furfural 323.87
    n-dodecane 4.05
    diethylene glycol 164.02
    diisopropyl ether 75.75
    tert-amyl alcohol 104.67
    acetylacetone 273.14
    n-hexadecane 4.87
    acetophenone 204.63
    methyl propionate 214.93
    isopentyl acetate 274.72
    trichloroethylene 1455.86
    n-nonanol 46.17
    cyclohexanol 184.28
    benzyl alcohol 193.29
    2-ethylhexanol 91.6
    isooctanol 61.53
    dipropyl ether 139.97
    1,2-dichlorobenzene 356.87
    ethyl lactate 106.22
    propylene carbonate 241.61
    n-methylformamide 62.35
    2-pentanol 113.64
    n-pentane 11.16
    1-propoxy-2-propanol 200.04
    1-methoxy-2-propyl acetate 340.52
    2-(2-methoxypropoxy) propanol 177.57
    mesitylene 76.5
    ε-caprolactone 390.89
    p-cymene 64.73
    epichlorohydrin 681.87
    1,1,1-trichloroethane 636.99
    2-aminoethanol 51.57
    morpholine-4-carbaldehyde 310.64
    sulfolane 209.65
    2,2,4-trimethylpentane 12.24
    2-methyltetrahydrofuran 339.23
    n-hexyl acetate 143.45
    isooctane 7.66
    2-(2-butoxyethoxy)ethanol 251.59
    sec-butyl acetate 197.66
    tert-butyl acetate 218.01
    decalin 17.03
    glycerin 50.7
    diglyme 547.97
    acrylic acid 82.59
    isopropyl myristate 68.87
    n-butyric acid 248.58
    acetyl acetate 233.55
    di(2-ethylhexyl) phthalate 79.86
    ethyl propionate 191.75
    nitromethane 175.19
    1,2-diethoxyethane 405.47
    benzonitrile 175.7
    trioctyl phosphate 46.65
    1-bromopropane 466.55
    gamma-valerolactone 476.99
    n-decanol 34.83
    triethyl phosphate 118.71
    4-methyl-2-pentanol 79.25
    propionitrile 118.6
    vinylene carbonate 265.13
    1,1,2-trichlorotrifluoroethane 381.69
    DMS 168.87
    cumene 65.28
    2-octanol 37.58
    2-hexanone 194.39
    octyl acetate 81.6
    limonene 91.33
    1,2-dimethoxyethane 407.97
    ethyl orthosilicate 124.86
    tributyl phosphate 68.52
    diacetone alcohol 170.84
    N,N-dimethylaniline 127.29
    acrylonitrile 109.98
    aniline 244.63
    1,3-propanediol 124.69
    bromobenzene 468.34
    dibromomethane 1052.87
    1,1,2,2-tetrachloroethane 1209.36
    2-methyl-cyclohexyl acetate 186.21
    tetrabutyl urea 77.99
    diisobutyl methanol 55.02
    2-phenylethanol 180.21
    styrene 141.09
    dioctyl adipate 117.54
    dimethyl sulfate 122.11
    ethyl butyrate 227.41
    methyl lactate 94.28
    butyl lactate 112.21
    diethyl carbonate 167.36
    propanediol butyl ether 100.47
    triethyl orthoformate 194.75
    p-tert-butyltoluene 57.75
    methyl 4-tert-butylbenzoate 150.86
    morpholine 551.03
    tert-butylamine 64.77
    n-dodecanol 27.36
    dimethoxymethane 265.88
    ethylene carbonate 255.02
    cyrene 159.62
    2-ethoxyethyl acetate 281.6
    2-ethylhexyl acetate 227.79
    1,2,4-trichlorobenzene 385.53
    4-methylpyridine 397.88
    dibutyl ether 97.66
    2,6-dimethyl-4-heptanol 55.02
    DEF 241.78
    dimethyl isosorbide 305.04
    tetrachloroethylene 694.44
    eugenol 146.73
    triacetin 203.43
    span 80 122.06
    1,4-butanediol 56.59
    1,1-dichloroethane 747.53
    2-methyl-1-pentanol 161.16
    methyl formate 62.42
    2-methyl-1-butanol 179.75
    n-decane 6.83
    butyronitrile 158.81
    3,7-dimethyl-1-octanol 62.36
    1-chlorooctane 43.9
    1-chlorotetradecane 18.24
    n-nonane 5.51
    undecane 5.03
    tert-butylcyclohexane 14.38
    cyclooctane 9.22
    cyclopentanol 109.53
    tetrahydropyran 559.52
    tert-amyl methyl ether 152.9
    2,5,8-trioxanonane 339.85
    1-hexene 53.18
    2-isopropoxyethanol 210.09
    2,2,2-trifluoroethanol 75.49
    methyl butyrate 229.66

    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