Jubanine C

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  • Identifiers

    CAS number
    159226-00-3

    Molecular formula
    C39H47N5O5

    SMILES
    CCC(C)C(C(=O)N1CCCC1C(=O)NC2C(OC3=CC=C(C=C3)/C=C\NC(=O)C(NC2=O)CC4=CC=CC=C4)C5=CC=CC=C5)N(C)C

    Safety labels

  • Odor profile

    Fragrance
    Odorless 53.98%
    Savory 28.38%
    Cooling 28.37%
    Roasted 22.5%
    Meaty 21.94%
    Cooked 21.79%
    Bitter 21.11%
    Spicy 19.61%
    Popcorn 19.53%
    Nutty 18.33%

     

    Flavor
    Bitter 87.74%
    Odorless 24.42%
    Bland 20.36%
    Cedarleaf 20.21%
    Nitrile 19.25%
    Sweet-like 18.86%
    Lovage 18.54%
    Heather 18.02%
    Broom 17.81%
    Genet 17.56%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    5.4

    pKa est.
    13.93 (strong base)

    Molecular weight
    665.8 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2031°C

    Melting point expt.

    • 233 - 235 °C

    Flash point

    • 286.68 ˚C est.

  • Synonyms

    • Jubanine C
    • Jubanine-C
    • N-((10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo(10.2.2)hexadeca-1(14),10,12,15-tetraen-4-yl)-1-(2-(dimethylamino)-3-methylpentanoyl)pyrrolidine-2-carboxamide
    • N-[(10Z)-7-benzyl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-[2-(dimethylamino)-3-methylpentanoyl]pyrrolidine-2-carboxamide
    • RefChem:150592
    • 159226-00-3
    • SCHEMBL31349668
    • CHEBI:185337
    • N-[(10Z)-7-Benzyl-5,8-dihydroxy-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-1-[2-(dimethylamino)-3-methylpentanoyl]pyrrolidine-2-carboximidic acid
    • 159226-00-3

  • Applications

    Jubanine C (CAS 159226-00-3) is primarily used in chemical research as a synthetic intermediate and building block in organic synthesis and natural product chemistry. In pharmaceutical and medicinal chemistry, it serves as a scaffold for the preparation of alkaloid derivatives and for structure–activity studies. It is also employed as a reference material or standard in laboratories for analytical method development and compound characterization. Applications are typically at research scale and subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6.31
    methanol 17.99
    isopropanol 3.95
    water 0.18
    ethyl acetate 9.32
    n-propanol 8.04
    acetone 10.12
    n-butanol 6.13
    acetonitrile 4.39
    DMF 33.53
    toluene 6.03
    isobutanol 4.76
    1,4-dioxane 10.28
    methyl acetate 11.87
    THF 26.23
    2-butanone 15.08
    n-pentanol 6.13
    sec-butanol 5.53
    n-hexane 0.16
    ethylene glycol 5.38
    NMP 70.63
    cyclohexane 0.17
    DMSO 21.83
    n-butyl acetate 4.7
    n-octanol 2.31
    chloroform 44.32
    n-propyl acetate 5.97
    acetic acid 57.74
    dichloromethane 33.73
    cyclohexanone 26.55
    propylene glycol 8.59
    isopropyl acetate 5.57
    DMAc 72.35
    2-ethoxyethanol 17.02
    isopentanol 4.1
    n-heptane 0.15
    ethyl formate 11.28
    1,2-dichloroethane 11.99
    n-hexanol 3.52
    2-methoxyethanol 22.31
    isobutyl acetate 3.48
    tetrachloromethane 4.58
    n-pentyl acetate 7.15
    transcutol 18.16
    n-heptanol 3.38
    ethylbenzene 1.94
    MIBK 4.66
    2-propoxyethanol 16.59
    tert-butanol 2.62
    MTBE 1.98
    2-butoxyethanol 13.37
    propionic acid 22.73
    o-xylene 3.09
    formic acid 39.28
    diethyl ether 2.92
    m-xylene 3.13
    p-xylene 2.42
    chlorobenzene 9.56
    dimethyl carbonate 14.05
    n-octane 0.09
    formamide 29.02
    cyclopentanone 34.41
    2-pentanone 10.38
    anisole 4.32
    cyclopentyl methyl ether 7.73
    gamma-butyrolactone 45.8
    1-methoxy-2-propanol 17.34
    pyridine 21.59
    3-pentanone 9.26
    furfural 45.39
    n-dodecane 0.08
    diethylene glycol 14.75
    diisopropyl ether 0.64
    tert-amyl alcohol 3.95
    acetylacetone 13.8
    n-hexadecane 0.09
    acetophenone 9.17
    methyl propionate 14.14
    isopentyl acetate 4.12
    trichloroethylene 45.4
    n-nonanol 2.49
    cyclohexanol 5.54
    benzyl alcohol 10.64
    2-ethylhexanol 1.98
    isooctanol 2.38
    dipropyl ether 1.99
    1,2-dichlorobenzene 8.35
    ethyl lactate 8.4
    propylene carbonate 23.11
    n-methylformamide 25.35
    2-pentanol 3.32
    n-pentane 0.17
    1-propoxy-2-propanol 9.84
    1-methoxy-2-propyl acetate 9.16
    2-(2-methoxypropoxy) propanol 8.86
    mesitylene 1.17
    ε-caprolactone 27.68
    p-cymene 1.05
    epichlorohydrin 37.06
    1,1,1-trichloroethane 10.52
    2-aminoethanol 10.48
    morpholine-4-carbaldehyde 42.65
    sulfolane 56.67
    2,2,4-trimethylpentane 0.13
    2-methyltetrahydrofuran 10.95
    n-hexyl acetate 6.16
    isooctane 0.06
    2-(2-butoxyethoxy)ethanol 10.67
    sec-butyl acetate 3.79
    tert-butyl acetate 3.82
    decalin 0.15
    glycerin 16.6
    diglyme 16.52
    acrylic acid 33.82
    isopropyl myristate 1.62
    n-butyric acid 22.11
    acetyl acetate 9.29
    di(2-ethylhexyl) phthalate 4.1
    ethyl propionate 5.7
    nitromethane 46.02
    1,2-diethoxyethane 4.58
    benzonitrile 8.49
    trioctyl phosphate 2.57
    1-bromopropane 4.74
    gamma-valerolactone 61.91
    n-decanol 1.6
    triethyl phosphate 3.2
    4-methyl-2-pentanol 1.68
    propionitrile 5.87
    vinylene carbonate 28.44
    1,1,2-trichlorotrifluoroethane 63.47
    DMS 8.03
    cumene 1.14
    2-octanol 1.9
    2-hexanone 7.1
    octyl acetate 3.09
    limonene 1.23
    1,2-dimethoxyethane 12.52
    ethyl orthosilicate 2.85
    tributyl phosphate 2.72
    diacetone alcohol 9.89
    N,N-dimethylaniline 3.31
    acrylonitrile 10.99
    aniline 10.8
    1,3-propanediol 11.75
    bromobenzene 8.66
    dibromomethane 15.35
    1,1,2,2-tetrachloroethane 31.3
    2-methyl-cyclohexyl acetate 4.17
    tetrabutyl urea 4.13
    diisobutyl methanol 0.81
    2-phenylethanol 7.2
    styrene 2.53
    dioctyl adipate 3.78
    dimethyl sulfate 26.26
    ethyl butyrate 4.18
    methyl lactate 19.84
    butyl lactate 9.68
    diethyl carbonate 3.2
    propanediol butyl ether 12.13
    triethyl orthoformate 3.75
    p-tert-butyltoluene 0.87
    methyl 4-tert-butylbenzoate 8.29
    morpholine 15.96
    tert-butylamine 0.97
    n-dodecanol 1.03
    dimethoxymethane 17.56
    ethylene carbonate 19.62
    cyrene 19.28
    2-ethoxyethyl acetate 12.73
    2-ethylhexyl acetate 3.5
    1,2,4-trichlorobenzene 13.2
    4-methylpyridine 18.22
    dibutyl ether 1.48
    2,6-dimethyl-4-heptanol 0.81
    DEF 17.22
    dimethyl isosorbide 13.01
    tetrachloroethylene 22.88
    eugenol 9.94
    triacetin 10.41
    span 80 9.0
    1,4-butanediol 7.59
    1,1-dichloroethane 11.36
    2-methyl-1-pentanol 4.81
    methyl formate 22.61
    2-methyl-1-butanol 5.4
    n-decane 0.16
    butyronitrile 4.63
    3,7-dimethyl-1-octanol 1.55
    1-chlorooctane 0.96
    1-chlorotetradecane 0.32
    n-nonane 0.13
    undecane 0.1
    tert-butylcyclohexane 0.11
    cyclooctane 0.09
    cyclopentanol 8.86
    tetrahydropyran 7.14
    tert-amyl methyl ether 2.72
    2,5,8-trioxanonane 10.77
    1-hexene 0.91
    2-isopropoxyethanol 10.06
    2,2,2-trifluoroethanol 27.39
    methyl butyrate 7.92

    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