(1S,11R,14S,24R,26S)-13,26-Dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.211,14]triacont-12-ene-3,16-dione

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  • Identifiers

    CAS number
    72362-02-8

    Molecular formula
    C28H48N2O4

    SMILES
    C[C@H]1[C@@H]2CC[C@H](N1)CCCCCCCC(=O)O[C@H]3CC[C@@H](CCCCCCCC(=O)O2)N=C3C

    Safety labels

  • Odor profile

    Fragrance
    Nutty 44.99%
    Coconut 40.89%
    Coumarinic 40.29%
    Herbal 38.19%
    Woody 36.42%
    Lactonic 35.64%
    Spicy 34.39%
    Roasted 32.7%
    Animal 32.67%
    Sweet 31.6%

     

    Flavor
    Bitter 37.72%
    Minty 32.27%
    Animal 31.7%
    Fruity 25.15%
    Spicy 24.91%
    Mint 23.64%
    Alkaline 23.62%
    Shrimp 23.25%
    Cauliflower 22.28%
    Amine 21.96%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.0

    pKa est.
    24.88 (strong base)

    Molecular weight
    476.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    604°C

    Flash point

    • 292.63 ˚C est.

  • Synonyms

    • DTXSID601109518
    • (1S,11R,14S,24R,26S)-13,26-Dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.211,14]triacont-12-ene-3,16-dione
    • 72362-02-8
    • 72362-02-8

  • Applications

    The chemical (1S,11R,14S,24R,26S)-13,26-Dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.211,14]triacont-12-ene-3,16-dione (CAS 72362-02-8) is often used as an advanced synthetic intermediate in pharmaceutical development, providing a rigid heterocyclic scaffold for complex drug-like molecules; it is commonly evaluated as a building block for agrochemicals; it may serve as a precursor for specialty polymers and high-performance coatings; it is investigated as a precursor for organic electronic materials and related R&D applications; and in research settings it can function as a reference material or scaffold for developing chiral syntheses.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 19.75
    methanol 22.36
    isopropanol 10.22
    water 0.38
    ethyl acetate 27.94
    n-propanol 19.55
    acetone 25.19
    n-butanol 20.45
    acetonitrile 12.76
    DMF 33.88
    toluene 28.31
    isobutanol 13.9
    1,4-dioxane 45.92
    methyl acetate 24.12
    THF 93.75
    2-butanone 36.0
    n-pentanol 21.04
    sec-butanol 13.9
    n-hexane 1.38
    ethylene glycol 4.79
    NMP 106.93
    cyclohexane 2.74
    DMSO 50.14
    n-butyl acetate 29.6
    n-octanol 14.43
    chloroform 131.75
    n-propyl acetate 23.99
    acetic acid 76.59
    dichloromethane 122.28
    cyclohexanone 90.89
    propylene glycol 6.77
    isopropyl acetate 21.94
    DMAc 98.57
    2-ethoxyethanol 43.87
    isopentanol 18.8
    n-heptane 1.12
    ethyl formate 27.14
    1,2-dichloroethane 59.29
    n-hexanol 16.17
    2-methoxyethanol 40.42
    isobutyl acetate 17.93
    tetrachloromethane 20.16
    n-pentyl acetate 42.21
    transcutol 165.27
    n-heptanol 17.16
    ethylbenzene 11.84
    MIBK 22.26
    2-propoxyethanol 47.62
    tert-butanol 8.08
    MTBE 8.6
    2-butoxyethanol 52.29
    propionic acid 36.39
    o-xylene 18.13
    formic acid 38.3
    diethyl ether 14.06
    m-xylene 16.76
    p-xylene 14.72
    chlorobenzene 45.23
    dimethyl carbonate 16.5
    n-octane 0.73
    formamide 39.17
    cyclopentanone 89.07
    2-pentanone 31.06
    anisole 19.12
    cyclopentyl methyl ether 37.17
    gamma-butyrolactone 109.72
    1-methoxy-2-propanol 31.14
    pyridine 69.78
    3-pentanone 28.08
    furfural 122.26
    n-dodecane 0.76
    diethylene glycol 31.26
    diisopropyl ether 4.74
    tert-amyl alcohol 12.32
    acetylacetone 38.86
    n-hexadecane 0.89
    acetophenone 33.38
    methyl propionate 27.32
    isopentyl acetate 30.35
    trichloroethylene 130.77
    n-nonanol 16.06
    cyclohexanol 29.0
    benzyl alcohol 30.68
    2-ethylhexanol 13.12
    isooctanol 14.61
    dipropyl ether 11.01
    1,2-dichlorobenzene 43.62
    ethyl lactate 20.15
    propylene carbonate 66.82
    n-methylformamide 26.94
    2-pentanol 12.06
    n-pentane 1.26
    1-propoxy-2-propanol 31.54
    1-methoxy-2-propyl acetate 38.89
    2-(2-methoxypropoxy) propanol 44.53
    mesitylene 9.24
    ε-caprolactone 93.36
    p-cymene 9.95
    epichlorohydrin 108.08
    1,1,1-trichloroethane 44.62
    2-aminoethanol 14.14
    morpholine-4-carbaldehyde 90.19
    sulfolane 142.49
    2,2,4-trimethylpentane 1.2
    2-methyltetrahydrofuran 52.49
    n-hexyl acetate 43.23
    isooctane 0.63
    2-(2-butoxyethoxy)ethanol 60.79
    sec-butyl acetate 18.44
    tert-butyl acetate 19.91
    decalin 2.19
    glycerin 17.31
    diglyme 100.09
    acrylic acid 39.3
    isopropyl myristate 14.51
    n-butyric acid 53.86
    acetyl acetate 26.68
    di(2-ethylhexyl) phthalate 28.71
    ethyl propionate 19.9
    nitromethane 64.49
    1,2-diethoxyethane 38.8
    benzonitrile 33.96
    trioctyl phosphate 17.36
    1-bromopropane 24.43
    gamma-valerolactone 149.22
    n-decanol 10.92
    triethyl phosphate 18.93
    4-methyl-2-pentanol 9.05
    propionitrile 13.55
    vinylene carbonate 70.65
    1,1,2-trichlorotrifluoroethane 98.74
    DMS 30.42
    cumene 8.65
    2-octanol 10.59
    2-hexanone 27.46
    octyl acetate 22.37
    limonene 11.84
    1,2-dimethoxyethane 41.01
    ethyl orthosilicate 17.94
    tributyl phosphate 20.53
    diacetone alcohol 28.25
    N,N-dimethylaniline 15.42
    acrylonitrile 18.82
    aniline 38.0
    1,3-propanediol 23.07
    bromobenzene 42.57
    dibromomethane 69.23
    1,1,2,2-tetrachloroethane 101.51
    2-methyl-cyclohexyl acetate 29.61
    tetrabutyl urea 26.87
    diisobutyl methanol 6.86
    2-phenylethanol 30.11
    styrene 13.75
    dioctyl adipate 28.7
    dimethyl sulfate 35.6
    ethyl butyrate 23.22
    methyl lactate 25.48
    butyl lactate 36.93
    diethyl carbonate 17.43
    propanediol butyl ether 38.27
    triethyl orthoformate 22.13
    p-tert-butyltoluene 8.07
    methyl 4-tert-butylbenzoate 45.68
    morpholine 59.99
    tert-butylamine 4.64
    n-dodecanol 7.43
    dimethoxymethane 29.03
    ethylene carbonate 57.92
    cyrene 53.22
    2-ethoxyethyl acetate 64.67
    2-ethylhexyl acetate 27.17
    1,2,4-trichlorobenzene 56.55
    4-methylpyridine 54.64
    dibutyl ether 13.25
    2,6-dimethyl-4-heptanol 6.86
    DEF 39.03
    dimethyl isosorbide 74.6
    tetrachloroethylene 79.97
    eugenol 45.27
    triacetin 56.87
    span 80 42.66
    1,4-butanediol 13.66
    1,1-dichloroethane 39.85
    2-methyl-1-pentanol 21.31
    methyl formate 22.55
    2-methyl-1-butanol 20.48
    n-decane 1.4
    butyronitrile 16.48
    3,7-dimethyl-1-octanol 13.2
    1-chlorooctane 8.36
    1-chlorotetradecane 3.19
    n-nonane 1.07
    undecane 0.99
    tert-butylcyclohexane 1.43
    cyclooctane 1.2
    cyclopentanol 29.62
    tetrahydropyran 43.7
    tert-amyl methyl ether 12.17
    2,5,8-trioxanonane 65.48
    1-hexene 6.19
    2-isopropoxyethanol 31.16
    2,2,2-trifluoroethanol 38.76
    methyl butyrate 28.1

    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