Cuscohygrine

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  • Identifiers

    CAS number
    454-14-8

    Molecular formula
    C13H24N2O

    SMILES
    CN1CCC[C@@H]1CC(=O)C[C@@H]2CCCN2C

    Safety labels

  • Odor profile

    Fragrance
    Fishy 47.39%
    Odorless 43.42%
    Roasted 35.02%
    Nutty 32.27%
    Popcorn 31.34%
    Meaty 29.46%
    Animal 28.8%
    Savory 27.41%
    Cheesy 24.55%
    Cooling 23.97%

     

    Flavor
    Bitter 57.37%
    Odorless 25.97%
    Sweet-like 21.44%
    Alkaline 21.28%
    Cedarleaf 20.92%
    Bland 20.17%
    Shrimp 20.06%
    Cereal 19.96%
    Bouillon 19.91%
    Nitrile 19.78%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.0

    pKa est.
    8.67 (weak base)

    Molecular weight
    224.34 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    327°C

    Flash point

    • 133.74 ˚C est.

  • Synonyms

    • Cuscohygrine
    • 454-14-8
    • meso-Cuscohygrine
    • (R*,S*)-1,3-Bis(1-methyl-2-pyrrolidinyl)-2-propanone
    • 93FJ3823VL
    • 2-Propanone, 1,3-bis(1-methyl-2-pyrrolidinyl)-, (R*,S*)-
    • CHEBI:27920
    • DTXSID70894079
    • 1-[(2R)-1-methylpyrrolidin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]propan-2-one
    • 1-[(2S)-1-methylpyrrolidin-2-yl]-3-[(2R)-1-methylpyrrolidin-2-yl]propan-2-one
    • 1-((2R)-1-methylpyrrolidin-2-yl)-3-((2S)-1-methylpyrrolidin-2-yl)propan-2-one
    • 1-((2S)-1-methylpyrrolidin-2-yl)-3-((2R)-1-methylpyrrolidin-2-yl)propan-2-one
    • RefChem:128958
    • DTXCID301324121
    • 1-((R)-1-Methylpyrrolidin-2-yl)-3-((S)-1-methylpyrrolidin-2-yl)propan-2-one
    • 2-Propanone,1-[(2R)-1-methyl-2-pyrrolidinyl]-3-[(2S)-1-methyl-2-pyrrolidinyl]-, rel-
    • Bellaradin
    • Bellaradine
    • 1-[(2R)-1-methylpyrrolidin-2-yl]-3-[(2S)-1-methylpyrrolidin-2-yl]acetone
    • Cuskhygrin
    • UNII-93FJ3823VL
    • CUSCOHYGRINE [MI]
    • CUSCOHYGRINE, MESO-
    • CUSCOHYGRINE [WHO-DD]
    • SCHEMBL336171
    • 1,3-bis(1-methylpyrrolidin-2-yl)acetone
    • NS00094169
    • G83454
    • 454C148
    • Q3007886
    • 2-PROPANONE, 1-((2R)-1-METHYL-2-PYRROLIDINYL)-3-((2S)-1-METHYL-2-PYRROLIDINYL)-, REL-
    • 454-14-8

  • Applications

    Cuscohygrine (CAS 454-14-8) is a natural alkaloid isolated from coca leaves; in practice, its applications are largely confined to natural-product chemistry and analytical contexts, where it serves as a reference or marker compound for analytical methods (e.g., HPLC/GC-MS) to identify and quantify coca alkaloids in plant material; it is studied in pharmaceutical research as part of structure-activity investigations and alkaloid biosynthesis, and may appear as an intermediate in academic synthesis of related alkaloids; its use in commercial formulations is not established and is typically subject to regulatory controls.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 245.39
    methanol 380.88
    isopropanol 163.99
    water 22.36
    ethyl acetate 190.09
    n-propanol 188.91
    acetone 217.24
    n-butanol 139.25
    acetonitrile 177.57
    DMF 446.76
    toluene 70.92
    isobutanol 131.18
    1,4-dioxane 266.82
    methyl acetate 210.0
    THF 262.29
    2-butanone 179.45
    n-pentanol 73.58
    sec-butanol 112.79
    n-hexane 2.84
    ethylene glycol 186.27
    NMP 268.95
    cyclohexane 9.57
    DMSO 380.68
    n-butyl acetate 108.56
    n-octanol 34.51
    chloroform 1641.49
    n-propyl acetate 84.54
    acetic acid 508.21
    dichloromethane 1017.27
    cyclohexanone 210.5
    propylene glycol 235.06
    isopropyl acetate 106.28
    DMAc 413.16
    2-ethoxyethanol 212.21
    isopentanol 115.77
    n-heptane 2.68
    ethyl formate 207.22
    1,2-dichloroethane 412.44
    n-hexanol 77.67
    2-methoxyethanol 423.53
    isobutyl acetate 66.2
    tetrachloromethane 171.35
    n-pentyl acetate 56.91
    transcutol 534.24
    n-heptanol 40.54
    ethylbenzene 32.48
    MIBK 72.31
    2-propoxyethanol 230.41
    tert-butanol 130.92
    MTBE 62.17
    2-butoxyethanol 130.44
    propionic acid 297.03
    o-xylene 50.49
    formic acid 390.98
    diethyl ether 62.76
    m-xylene 55.59
    p-xylene 50.72
    chlorobenzene 170.15
    dimethyl carbonate 93.14
    n-octane 1.58
    formamide 383.21
    cyclopentanone 264.4
    2-pentanone 110.2
    anisole 78.12
    cyclopentyl methyl ether 96.96
    gamma-butyrolactone 375.37
    1-methoxy-2-propanol 299.19
    pyridine 270.0
    3-pentanone 92.73
    furfural 510.12
    n-dodecane 1.74
    diethylene glycol 273.61
    diisopropyl ether 18.07
    tert-amyl alcohol 89.46
    acetylacetone 185.91
    n-hexadecane 2.02
    acetophenone 111.1
    methyl propionate 151.44
    isopentyl acetate 99.84
    trichloroethylene 1056.6
    n-nonanol 33.87
    cyclohexanol 113.04
    benzyl alcohol 118.74
    2-ethylhexanol 43.11
    isooctanol 34.15
    dipropyl ether 29.49
    1,2-dichlorobenzene 192.6
    ethyl lactate 93.52
    propylene carbonate 260.02
    n-methylformamide 349.96
    2-pentanol 68.64
    n-pentane 4.15
    1-propoxy-2-propanol 150.48
    1-methoxy-2-propyl acetate 160.37
    2-(2-methoxypropoxy) propanol 137.48
    mesitylene 31.64
    ε-caprolactone 216.13
    p-cymene 26.83
    epichlorohydrin 457.75
    1,1,1-trichloroethane 412.57
    2-aminoethanol 252.19
    morpholine-4-carbaldehyde 312.44
    sulfolane 356.71
    2,2,4-trimethylpentane 4.04
    2-methyltetrahydrofuran 172.1
    n-hexyl acetate 73.88
    isooctane 2.61
    2-(2-butoxyethoxy)ethanol 172.67
    sec-butyl acetate 60.91
    tert-butyl acetate 84.64
    decalin 5.76
    glycerin 371.33
    diglyme 282.27
    acrylic acid 338.7
    isopropyl myristate 27.84
    n-butyric acid 313.73
    acetyl acetate 187.97
    di(2-ethylhexyl) phthalate 53.01
    ethyl propionate 75.53
    nitromethane 586.19
    1,2-diethoxyethane 96.11
    benzonitrile 150.59
    trioctyl phosphate 30.01
    1-bromopropane 137.85
    gamma-valerolactone 420.18
    n-decanol 24.56
    triethyl phosphate 51.92
    4-methyl-2-pentanol 47.0
    propionitrile 136.68
    vinylene carbonate 282.8
    1,1,2-trichlorotrifluoroethane 646.86
    DMS 114.5
    cumene 26.42
    2-octanol 22.59
    2-hexanone 64.02
    octyl acetate 39.2
    limonene 31.82
    1,2-dimethoxyethane 203.91
    ethyl orthosilicate 47.18
    tributyl phosphate 43.08
    diacetone alcohol 134.63
    N,N-dimethylaniline 52.44
    acrylonitrile 228.22
    aniline 155.86
    1,3-propanediol 284.37
    bromobenzene 159.32
    dibromomethane 529.51
    1,1,2,2-tetrachloroethane 840.32
    2-methyl-cyclohexyl acetate 66.6
    tetrabutyl urea 48.54
    diisobutyl methanol 25.85
    2-phenylethanol 107.53
    styrene 42.3
    dioctyl adipate 52.96
    dimethyl sulfate 176.05
    ethyl butyrate 73.48
    methyl lactate 172.41
    butyl lactate 87.69
    diethyl carbonate 67.45
    propanediol butyl ether 138.58
    triethyl orthoformate 62.6
    p-tert-butyltoluene 25.24
    methyl 4-tert-butylbenzoate 97.13
    morpholine 297.21
    tert-butylamine 65.37
    n-dodecanol 17.84
    dimethoxymethane 168.5
    ethylene carbonate 214.4
    cyrene 129.58
    2-ethoxyethyl acetate 113.54
    2-ethylhexyl acetate 73.74
    1,2,4-trichlorobenzene 249.08
    4-methylpyridine 211.37
    dibutyl ether 27.0
    2,6-dimethyl-4-heptanol 25.85
    DEF 140.74
    dimethyl isosorbide 178.76
    tetrachloroethylene 521.63
    eugenol 116.14
    triacetin 126.5
    span 80 101.9
    1,4-butanediol 111.59
    1,1-dichloroethane 433.21
    2-methyl-1-pentanol 66.94
    methyl formate 282.38
    2-methyl-1-butanol 104.23
    n-decane 2.74
    butyronitrile 121.62
    3,7-dimethyl-1-octanol 44.32
    1-chlorooctane 17.9
    1-chlorotetradecane 7.22
    n-nonane 2.28
    undecane 2.13
    tert-butylcyclohexane 4.67
    cyclooctane 3.31
    cyclopentanol 138.45
    tetrahydropyran 148.91
    tert-amyl methyl ether 47.97
    2,5,8-trioxanonane 200.03
    1-hexene 14.48
    2-isopropoxyethanol 125.76
    2,2,2-trifluoroethanol 350.0
    methyl butyrate 101.24

    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