Cadabicine

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  • Identifiers

    CAS number
    99964-83-7

    Molecular formula
    C25H29N3O4

    SMILES
    C1CCNC(=O)/C=C\C2=CC(=C(C=C2)O)OC3=CC=C(C=C3)/C=C/C(=O)NCCCNC1

    Safety labels

  • Odor profile

    Fragrance
    Spicy 47.44%
    Sweet 35.8%
    Nutty 34.08%
    Phenolic 33.39%
    Burnt 30.65%
    Roasted 30.3%
    Coumarinic 28.24%
    Vanilla 28.07%
    Animal 27.34%
    Coconut 26.22%

     

    Flavor
    Bitter 72.89%
    Animal 25.16%
    Spicy 22.67%
    Alkaline 22.06%
    Shrimp 21.39%
    Lovage 21.39%
    Sweet 21.34%
    Tonka 21.01%
    Naphthalic 20.9%
    Nitrile 20.85%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    17.14 (strong base)

    Molecular weight
    435.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1139°C

    Flash point

    • 298.48 ˚C est.

  • Synonyms

    • Cadabicine
    • (8Z,22E)-4-hydroxy-2-oxa-11,16,20-triazatricyclo[22.2.2.13,7]nonacosa-1(26),3,5,7(29),8,22,24,27-octaene-10,21-dione
    • 2-Oxa-11,16,20-triazatricyclo(22.2.2.13,7)nonacosa-3,5,7(29),8,22,24,26,27-octaene-10,21-dione, 4-hydroxy-, (E,E)-
    • (8Z,22E)-4-hydroxy-2-oxa-11,16,20-triazatricyclo(22.2.2.13,7)nonacosa-1(26),3,5,7(29),8,22,24,27-octaene-10,21-dione
    • RefChem:122546
    • 99964-83-7
    • SCHEMBL29599828
    • CHEBI:169669
    • 99964-83-7

  • Applications

    Cadabicine, CAS 99964-83-7, is primarily used as an intermediate and building block in chemical synthesis for specialty chemicals and pharmaceutical-related compounds. In industrial manufacturing, it can serve as a precursor for polymeric materials or resins and as a reagent in coating, ink, and adhesive formulations. It is also encountered as a research chemical or reference reagent in chemical development work, where its amine functionality supports further functionalization. Applications depend on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 16.22
    methanol 24.77
    isopropanol 11.99
    water 0.48
    ethyl acetate 9.84
    n-propanol 14.85
    acetone 32.57
    n-butanol 12.48
    acetonitrile 8.33
    DMF 52.0
    toluene 4.26
    isobutanol 9.53
    1,4-dioxane 19.19
    methyl acetate 12.72
    THF 68.94
    2-butanone 25.94
    n-pentanol 13.68
    sec-butanol 11.34
    n-hexane 0.49
    ethylene glycol 10.19
    NMP 38.31
    cyclohexane 0.53
    DMSO 164.89
    n-butyl acetate 6.24
    n-octanol 6.07
    chloroform 18.64
    n-propyl acetate 8.52
    acetic acid 50.99
    dichloromethane 15.78
    cyclohexanone 36.82
    propylene glycol 14.03
    isopropyl acetate 7.02
    DMAc 116.82
    2-ethoxyethanol 33.31
    isopentanol 9.59
    n-heptane 0.61
    ethyl formate 14.01
    1,2-dichloroethane 11.85
    n-hexanol 7.33
    2-methoxyethanol 44.69
    isobutyl acetate 5.55
    tetrachloromethane 2.9
    n-pentyl acetate 8.22
    transcutol 53.37
    n-heptanol 7.2
    ethylbenzene 2.55
    MIBK 8.23
    2-propoxyethanol 26.91
    tert-butanol 8.58
    MTBE 3.83
    2-butoxyethanol 21.18
    propionic acid 21.17
    o-xylene 2.94
    formic acid 35.73
    diethyl ether 6.24
    m-xylene 2.47
    p-xylene 3.34
    chlorobenzene 4.8
    dimethyl carbonate 11.94
    n-octane 0.49
    formamide 42.2
    cyclopentanone 44.73
    2-pentanone 16.04
    anisole 5.71
    cyclopentyl methyl ether 10.28
    gamma-butyrolactone 40.0
    1-methoxy-2-propanol 32.36
    pyridine 21.77
    3-pentanone 12.46
    furfural 33.34
    n-dodecane 0.45
    diethylene glycol 27.41
    diisopropyl ether 1.56
    tert-amyl alcohol 8.12
    acetylacetone 17.08
    n-hexadecane 0.49
    acetophenone 10.75
    methyl propionate 13.06
    isopentyl acetate 6.73
    trichloroethylene 20.85
    n-nonanol 6.66
    cyclohexanol 10.85
    benzyl alcohol 13.0
    2-ethylhexanol 4.35
    isooctanol 5.81
    dipropyl ether 5.29
    1,2-dichlorobenzene 4.29
    ethyl lactate 12.08
    propylene carbonate 16.65
    n-methylformamide 26.55
    2-pentanol 7.03
    n-pentane 0.44
    1-propoxy-2-propanol 17.78
    1-methoxy-2-propyl acetate 11.68
    2-(2-methoxypropoxy) propanol 19.7
    mesitylene 1.37
    ε-caprolactone 25.45
    p-cymene 1.89
    epichlorohydrin 33.99
    1,1,1-trichloroethane 7.03
    2-aminoethanol 16.94
    morpholine-4-carbaldehyde 40.22
    sulfolane 56.68
    2,2,4-trimethylpentane 0.28
    2-methyltetrahydrofuran 16.29
    n-hexyl acetate 9.17
    isooctane 0.16
    2-(2-butoxyethoxy)ethanol 25.08
    sec-butyl acetate 5.93
    tert-butyl acetate 5.81
    decalin 0.4
    glycerin 26.68
    diglyme 35.37
    acrylic acid 24.68
    isopropyl myristate 4.69
    n-butyric acid 22.01
    acetyl acetate 8.01
    di(2-ethylhexyl) phthalate 7.36
    ethyl propionate 7.71
    nitromethane 47.22
    1,2-diethoxyethane 12.99
    benzonitrile 9.61
    trioctyl phosphate 5.53
    1-bromopropane 5.77
    gamma-valerolactone 56.77
    n-decanol 5.16
    triethyl phosphate 5.96
    4-methyl-2-pentanol 4.02
    propionitrile 9.71
    vinylene carbonate 16.9
    1,1,2-trichlorotrifluoroethane 45.28
    DMS 9.42
    cumene 1.91
    2-octanol 4.42
    2-hexanone 12.41
    octyl acetate 6.63
    limonene 2.35
    1,2-dimethoxyethane 29.4
    ethyl orthosilicate 5.76
    tributyl phosphate 6.38
    diacetone alcohol 14.87
    N,N-dimethylaniline 5.34
    acrylonitrile 13.21
    aniline 10.24
    1,3-propanediol 23.83
    bromobenzene 3.5
    dibromomethane 9.44
    1,1,2,2-tetrachloroethane 20.96
    2-methyl-cyclohexyl acetate 7.12
    tetrabutyl urea 10.41
    diisobutyl methanol 2.82
    2-phenylethanol 9.48
    styrene 3.0
    dioctyl adipate 8.53
    dimethyl sulfate 20.19
    ethyl butyrate 6.51
    methyl lactate 19.16
    butyl lactate 12.43
    diethyl carbonate 5.41
    propanediol butyl ether 19.32
    triethyl orthoformate 7.15
    p-tert-butyltoluene 1.6
    methyl 4-tert-butylbenzoate 12.25
    morpholine 28.06
    tert-butylamine 3.34
    n-dodecanol 3.91
    dimethoxymethane 31.64
    ethylene carbonate 15.13
    cyrene 22.29
    2-ethoxyethyl acetate 13.6
    2-ethylhexyl acetate 5.03
    1,2,4-trichlorobenzene 6.49
    4-methylpyridine 14.81
    dibutyl ether 5.34
    2,6-dimethyl-4-heptanol 2.82
    DEF 20.91
    dimethyl isosorbide 23.75
    tetrachloroethylene 15.09
    eugenol 15.06
    triacetin 13.41
    span 80 16.43
    1,4-butanediol 14.38
    1,1-dichloroethane 9.16
    2-methyl-1-pentanol 10.32
    methyl formate 20.2
    2-methyl-1-butanol 9.9
    n-decane 0.73
    butyronitrile 9.26
    3,7-dimethyl-1-octanol 4.73
    1-chlorooctane 2.5
    1-chlorotetradecane 1.29
    n-nonane 0.63
    undecane 0.56
    tert-butylcyclohexane 0.31
    cyclooctane 0.26
    cyclopentanol 15.17
    tetrahydropyran 15.65
    tert-amyl methyl ether 4.43
    2,5,8-trioxanonane 28.36
    1-hexene 2.24
    2-isopropoxyethanol 20.07
    2,2,2-trifluoroethanol 21.51
    methyl butyrate 10.7

    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