24,27-Dibenzyl-9,18-di(butan-2-yl)-12-(2-methylpropyl)-15-(2-methylsulfanylethyl)-21-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone

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  • Identifiers

    CAS number
    193139-41-2

    Molecular formula
    C56H83N9O9S

    SMILES
    CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)C)CC4=CC=CC=C4)CC5=CC=CC=C5)C(C)CC)CC(C)C)CCSC

    Safety labels

  • Odor profile

    Fragrance
    Odorless 47.36%
    Roasted 33.21%
    Nutty 30.65%
    Popcorn 28.76%
    Cooling 24.29%
    Meaty 23.28%
    Savory 23.13%
    Burnt 22.16%
    Spicy 20.23%
    Mint 18.8%

     

    Flavor
    Bitter 78.37%
    Cedarleaf 21.32%
    Lovage 19.62%
    Nitrile 19.46%
    Basil 18.68%
    Odorless 18.66%
    Leaves 18.48%
    Sweet-like 18.47%
    Green pepper 18.39%
    Heather 18.14%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    7.1

    pKa est.
    7.44 (neutral)

    Molecular weight
    1058.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    5987°C

    Flash point

    • 291.74 ˚C est.

  • Synonyms

    • 193139-41-2
    • Cyclolinopeptide B
    • 24,27-Dibenzyl-9,18-di(butan-2-yl)-12-(2-methylpropyl)-15-(2-methylsulfanylethyl)-21-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone
    • CID 85194464
    • [1-9-NalphaC]-linusorb B2
    • orb1991332
    • AKOS040735460
    • 193139-41-2

  • Applications

    24,27-Dibenzyl-9,18-di(butan-2-yl)-12-(2-methylpropyl)-15-(2-methylsulfanylethyl)-21-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone (CAS 193139-41-2) is typically considered a complex, multi-nitrogen macrocycle that can serve as a ligand or chelating agent in homogeneous metal-catalysis systems, supporting metal centers in fine chemical and pharmaceutical synthesis. It is commonly evaluated as an intermediate scaffold for assembling intricate organic architectures, enabling the construction of advanced drug candidates or specialty molecules. In addition, the compound is studied as a building block in supramolecular chemistry and host–guest chemistry, where its rigid framework and multiple donor atoms promote selective binding. It may also find use as a component in advanced polymers and materials, providing a defined, functionalizable backbone for functionalization or crosslinking. Finally, it is of interest as a research reagent in electronics-oriented sensing and coordination chemistry, where tailored metal–ligand interactions can be exploited for molecular recognition. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 13.91
    methanol 26.5
    isopropanol 11.26
    water 0.41
    ethyl acetate 27.58
    n-propanol 13.17
    acetone 42.77
    n-butanol 10.5
    acetonitrile 14.96
    DMF 113.49
    toluene 9.91
    isobutanol 8.79
    1,4-dioxane 40.13
    methyl acetate 34.42
    THF 90.18
    2-butanone 43.28
    n-pentanol 12.14
    sec-butanol 11.24
    n-hexane 0.5
    ethylene glycol 10.45
    NMP 256.1
    cyclohexane 0.64
    DMSO 66.74
    n-butyl acetate 18.88
    n-octanol 7.99
    chloroform 48.58
    n-propyl acetate 21.91
    acetic acid 109.0
    dichloromethane 37.71
    cyclohexanone 72.24
    propylene glycol 17.27
    isopropyl acetate 19.6
    DMAc 208.33
    2-ethoxyethanol 51.47
    isopentanol 8.24
    n-heptane 0.45
    ethyl formate 27.56
    1,2-dichloroethane 21.76
    n-hexanol 7.62
    2-methoxyethanol 61.47
    isobutyl acetate 11.93
    tetrachloromethane 7.0
    n-pentyl acetate 27.52
    transcutol 107.72
    n-heptanol 8.43
    ethylbenzene 4.25
    MIBK 13.54
    2-propoxyethanol 45.9
    tert-butanol 8.98
    MTBE 7.56
    2-butoxyethanol 40.78
    propionic acid 42.17
    o-xylene 6.73
    formic acid 59.93
    diethyl ether 8.56
    m-xylene 5.67
    p-xylene 7.33
    chlorobenzene 17.2
    dimethyl carbonate 34.68
    n-octane 0.36
    formamide 56.39
    cyclopentanone 110.5
    2-pentanone 29.69
    anisole 11.02
    cyclopentyl methyl ether 22.29
    gamma-butyrolactone 144.43
    1-methoxy-2-propanol 48.0
    pyridine 49.1
    3-pentanone 25.05
    furfural 113.79
    n-dodecane 0.32
    diethylene glycol 42.81
    diisopropyl ether 2.16
    tert-amyl alcohol 10.43
    acetylacetone 55.7
    n-hexadecane 0.38
    acetophenone 26.77
    methyl propionate 35.21
    isopentyl acetate 14.72
    trichloroethylene 67.8
    n-nonanol 7.87
    cyclohexanol 11.55
    benzyl alcohol 22.55
    2-ethylhexanol 4.44
    isooctanol 6.0
    dipropyl ether 5.66
    1,2-dichlorobenzene 15.79
    ethyl lactate 24.23
    propylene carbonate 72.51
    n-methylformamide 55.59
    2-pentanol 7.28
    n-pentane 0.45
    1-propoxy-2-propanol 29.19
    1-methoxy-2-propyl acetate 30.98
    2-(2-methoxypropoxy) propanol 30.53
    mesitylene 2.83
    ε-caprolactone 77.17
    p-cymene 2.78
    epichlorohydrin 93.6
    1,1,1-trichloroethane 22.03
    2-aminoethanol 17.26
    morpholine-4-carbaldehyde 159.77
    sulfolane 188.38
    2,2,4-trimethylpentane 0.29
    2-methyltetrahydrofuran 38.17
    n-hexyl acetate 25.53
    isooctane 0.15
    2-(2-butoxyethoxy)ethanol 48.49
    sec-butyl acetate 13.33
    tert-butyl acetate 14.62
    decalin 0.44
    glycerin 37.69
    diglyme 74.82
    acrylic acid 58.98
    isopropyl myristate 6.35
    n-butyric acid 42.23
    acetyl acetate 30.35
    di(2-ethylhexyl) phthalate 12.91
    ethyl propionate 17.4
    nitromethane 119.42
    1,2-diethoxyethane 24.06
    benzonitrile 22.05
    trioctyl phosphate 8.29
    1-bromopropane 8.58
    gamma-valerolactone 201.15
    n-decanol 5.22
    triethyl phosphate 8.64
    4-methyl-2-pentanol 3.85
    propionitrile 13.15
    vinylene carbonate 70.56
    1,1,2-trichlorotrifluoroethane 119.23
    DMS 31.19
    cumene 2.76
    2-octanol 5.96
    2-hexanone 23.51
    octyl acetate 11.73
    limonene 3.47
    1,2-dimethoxyethane 47.65
    ethyl orthosilicate 7.51
    tributyl phosphate 9.44
    diacetone alcohol 29.1
    N,N-dimethylaniline 9.39
    acrylonitrile 22.93
    aniline 17.83
    1,3-propanediol 24.47
    bromobenzene 14.63
    dibromomethane 19.53
    1,1,2,2-tetrachloroethane 52.69
    2-methyl-cyclohexyl acetate 12.53
    tetrabutyl urea 16.23
    diisobutyl methanol 2.1
    2-phenylethanol 17.78
    styrene 5.48
    dioctyl adipate 13.81
    dimethyl sulfate 71.12
    ethyl butyrate 13.45
    methyl lactate 48.87
    butyl lactate 32.79
    diethyl carbonate 9.47
    propanediol butyl ether 51.14
    triethyl orthoformate 11.46
    p-tert-butyltoluene 2.54
    methyl 4-tert-butylbenzoate 25.99
    morpholine 52.44
    tert-butylamine 3.13
    n-dodecanol 3.39
    dimethoxymethane 51.81
    ethylene carbonate 49.65
    cyrene 58.78
    2-ethoxyethyl acetate 51.2
    2-ethylhexyl acetate 12.27
    1,2,4-trichlorobenzene 26.19
    4-methylpyridine 40.1
    dibutyl ether 6.53
    2,6-dimethyl-4-heptanol 2.1
    DEF 46.25
    dimethyl isosorbide 46.3
    tetrachloroethylene 35.02
    eugenol 29.01
    triacetin 43.11
    span 80 29.23
    1,4-butanediol 16.02
    1,1-dichloroethane 21.62
    2-methyl-1-pentanol 9.72
    methyl formate 50.8
    2-methyl-1-butanol 8.78
    n-decane 0.6
    butyronitrile 11.01
    3,7-dimethyl-1-octanol 4.91
    1-chlorooctane 3.09
    1-chlorotetradecane 1.17
    n-nonane 0.49
    undecane 0.43
    tert-butylcyclohexane 0.35
    cyclooctane 0.28
    cyclopentanol 22.59
    tetrahydropyran 22.75
    tert-amyl methyl ether 7.74
    2,5,8-trioxanonane 43.56
    1-hexene 2.33
    2-isopropoxyethanol 30.96
    2,2,2-trifluoroethanol 58.3
    methyl butyrate 25.14

    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