Ceanothine B

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  • Identifiers

    CAS number
    19471-43-3

    Molecular formula
    C29H36N4O4

    SMILES
    CC(C)[C@H]1[C@@H](C(=O)N[C@H](C(=O)N/C=C\C2=CC=C(O1)C=C2)CC3=CC=CC=C3)NC(=O)[C@@H]4CCCN4C

    Safety labels

  • Odor profile

    Fragrance
    Odorless 52.06%
    Roasted 27.02%
    Popcorn 25.12%
    Nutty 25.11%
    Savory 24.76%
    Meaty 22.11%
    Cooked 21.8%
    Cooling 21.03%
    Spicy 20.95%
    Bitter 20.23%

     

    Flavor
    Bitter 87.02%
    Odorless 22.05%
    Cedarleaf 20.53%
    Nitrile 19.41%
    Sweet-like 19.23%
    Lovage 19.11%
    Basil 18.08%
    Heather 18.07%
    Parsley 17.96%
    Alkaline 17.93%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    4.0

    pKa est.
    14.65 (strong base)

    Molecular weight
    504.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1323°C

    Flash point

    • 276.15 ˚C est.

  • Synonyms

    • Ceanothine B
    • 19471-43-3
    • DTXSID30415143
    • (2S)-N-[(3S,4S,7S,10Z)-7-benzyl-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-methylpyrrolidine-2-carboxamide
    • (2S)-N-[(2Z,6S,9S,10S)-6-benzyl-10-isopropyl-5,8-dioxo-11-oxa-4,7-diazabicyclo[10.2.2]hexadeca-1(14),2,12,15-tetraen-9-yl]-1-methyl-pyrrolidine-2-carboxamide
    • (2S)-N-((2Z,6S,9S,10S)-6-benzyl-10-isopropyl-5,8-dioxo-11-oxa-4,7-diazabicyclo(10.2.2)hexadeca-1(14),2,12,15-tetraen-9-yl)-1-methyl-pyrrolidine-2-carboxamide
    • (2S)-N-((3S,4S,7S,10Z)-7-benzyl-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo(10.2.2)hexadeca-1(14),10,12,15-tetraen-4-yl)-1-methylpyrrolidine-2-carboxamide
    • RefChem:124162
    • DTXCID50365994
    • C10001
    • AC1NQYOA
    • CHEBI:3476
    • Q27106100
    • N-[(3S,4S,7S,10Z)-7-Benzyl-5,8-dioxo-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-1-methyl-L-prolinamide
    • 19471-43-3

  • Applications

    Ceanothine B (CAS 19471-43-3) is a chemical evaluated for potential use in industrial and consumer formulations; it may be used as an intermediate in organic synthesis and may serve as a fragrance ingredient or formulation aid in perfumery and cosmetics; it may also be considered a specialty additive for coatings and inks and for plastic and polymer formulations; it may be explored for industrial manufacturing applications and as a process solvent, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 40.55
    methanol 76.08
    isopropanol 22.31
    water 0.59
    ethyl acetate 50.7
    n-propanol 39.21
    acetone 54.54
    n-butanol 31.35
    acetonitrile 22.99
    DMF 127.89
    toluene 15.34
    isobutanol 24.56
    1,4-dioxane 41.03
    methyl acetate 54.26
    THF 95.81
    2-butanone 68.29
    n-pentanol 28.39
    sec-butanol 28.23
    n-hexane 0.76
    ethylene glycol 18.81
    NMP 200.89
    cyclohexane 0.84
    DMSO 95.4
    n-butyl acetate 25.4
    n-octanol 8.5
    chloroform 136.9
    n-propyl acetate 27.06
    acetic acid 298.43
    dichloromethane 116.38
    cyclohexanone 91.28
    propylene glycol 31.27
    isopropyl acetate 27.9
    DMAc 273.33
    2-ethoxyethanol 72.24
    isopentanol 23.13
    n-heptane 0.66
    ethyl formate 48.89
    1,2-dichloroethane 53.28
    n-hexanol 18.0
    2-methoxyethanol 103.41
    isobutyl acetate 15.18
    tetrachloromethane 14.45
    n-pentyl acetate 25.38
    transcutol 110.93
    n-heptanol 13.26
    ethylbenzene 6.24
    MIBK 21.85
    2-propoxyethanol 65.58
    tert-butanol 14.26
    MTBE 11.15
    2-butoxyethanol 48.79
    propionic acid 87.04
    o-xylene 9.36
    formic acid 154.77
    diethyl ether 16.86
    m-xylene 9.28
    p-xylene 8.16
    chlorobenzene 26.25
    dimethyl carbonate 50.36
    n-octane 0.39
    formamide 134.29
    cyclopentanone 110.57
    2-pentanone 47.16
    anisole 14.73
    cyclopentyl methyl ether 31.74
    gamma-butyrolactone 146.82
    1-methoxy-2-propanol 69.19
    pyridine 63.65
    3-pentanone 40.21
    furfural 128.86
    n-dodecane 0.34
    diethylene glycol 54.64
    diisopropyl ether 3.86
    tert-amyl alcohol 19.82
    acetylacetone 56.33
    n-hexadecane 0.37
    acetophenone 29.08
    methyl propionate 59.92
    isopentyl acetate 20.96
    trichloroethylene 151.3
    n-nonanol 9.26
    cyclohexanol 27.57
    benzyl alcohol 31.54
    2-ethylhexanol 9.08
    isooctanol 9.45
    dipropyl ether 8.31
    1,2-dichlorobenzene 24.52
    ethyl lactate 30.58
    propylene carbonate 86.54
    n-methylformamide 96.84
    2-pentanol 18.73
    n-pentane 0.86
    1-propoxy-2-propanol 38.42
    1-methoxy-2-propyl acetate 40.4
    2-(2-methoxypropoxy) propanol 36.39
    mesitylene 4.09
    ε-caprolactone 97.61
    p-cymene 4.07
    epichlorohydrin 132.69
    1,1,1-trichloroethane 42.64
    2-aminoethanol 39.31
    morpholine-4-carbaldehyde 141.57
    sulfolane 165.07
    2,2,4-trimethylpentane 0.69
    2-methyltetrahydrofuran 48.29
    n-hexyl acetate 24.92
    isooctane 0.33
    2-(2-butoxyethoxy)ethanol 46.68
    sec-butyl acetate 18.19
    tert-butyl acetate 18.04
    decalin 0.73
    glycerin 60.2
    diglyme 77.03
    acrylic acid 108.24
    isopropyl myristate 6.91
    n-butyric acid 101.19
    acetyl acetate 41.76
    di(2-ethylhexyl) phthalate 15.65
    ethyl propionate 26.11
    nitromethane 204.47
    1,2-diethoxyethane 23.57
    benzonitrile 25.81
    trioctyl phosphate 9.58
    1-bromopropane 22.64
    gamma-valerolactone 187.47
    n-decanol 6.18
    triethyl phosphate 13.85
    4-methyl-2-pentanol 9.54
    propionitrile 23.6
    vinylene carbonate 92.78
    1,1,2-trichlorotrifluoroethane 180.96
    DMS 32.85
    cumene 4.14
    2-octanol 7.24
    2-hexanone 28.58
    octyl acetate 12.54
    limonene 5.52
    1,2-dimethoxyethane 52.1
    ethyl orthosilicate 12.14
    tributyl phosphate 11.59
    diacetone alcohol 37.86
    N,N-dimethylaniline 12.39
    acrylonitrile 38.06
    aniline 34.02
    1,3-propanediol 51.51
    bromobenzene 23.45
    dibromomethane 59.09
    1,1,2,2-tetrachloroethane 103.5
    2-methyl-cyclohexyl acetate 17.01
    tetrabutyl urea 16.16
    diisobutyl methanol 4.17
    2-phenylethanol 25.66
    styrene 8.08
    dioctyl adipate 15.32
    dimethyl sulfate 87.01
    ethyl butyrate 18.78
    methyl lactate 70.72
    butyl lactate 33.07
    diethyl carbonate 14.8
    propanediol butyl ether 40.73
    triethyl orthoformate 15.66
    p-tert-butyltoluene 3.41
    methyl 4-tert-butylbenzoate 28.35
    morpholine 67.82
    tert-butylamine 5.51
    n-dodecanol 4.06
    dimethoxymethane 67.35
    ethylene carbonate 69.7
    cyrene 53.97
    2-ethoxyethyl acetate 48.26
    2-ethylhexyl acetate 16.89
    1,2,4-trichlorobenzene 37.51
    4-methylpyridine 54.77
    dibutyl ether 6.5
    2,6-dimethyl-4-heptanol 4.17
    DEF 74.43
    dimethyl isosorbide 50.2
    tetrachloroethylene 72.04
    eugenol 33.05
    triacetin 38.29
    span 80 30.54
    1,4-butanediol 28.54
    1,1-dichloroethane 52.8
    2-methyl-1-pentanol 23.36
    methyl formate 76.98
    2-methyl-1-butanol 28.7
    n-decane 0.62
    butyronitrile 21.75
    3,7-dimethyl-1-octanol 7.37
    1-chlorooctane 3.5
    1-chlorotetradecane 1.33
    n-nonane 0.51
    undecane 0.44
    tert-butylcyclohexane 0.57
    cyclooctane 0.39
    cyclopentanol 37.13
    tetrahydropyran 32.59
    tert-amyl methyl ether 13.96
    2,5,8-trioxanonane 46.82
    1-hexene 4.42
    2-isopropoxyethanol 41.68
    2,2,2-trifluoroethanol 110.84
    methyl butyrate 35.48

    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