(1R,4Z,6S,7S)-7-acetyloxy-4-ethenyl-6,7,14-trimethyl-3,8-dioxo-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadeca-4,11-dien-17-olate

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  • Identifiers

    CAS number
    33979-15-6

    Molecular formula
    C21H27NO7

    SMILES
    C[C@H]1/C=C(\C(=O)O[C@@H]2CC[N+]3(C2(C(=CC3)COC(=O)[C@@]1(C)OC(=O)C)[O-])C)/C=C

    Safety labels

  • Odor profile

    Fragrance
    Caramellic 38.71%
    Sweet 34.84%
    Odorless 34.46%
    Burnt 31.03%
    Roasted 29.75%
    Nutty 29.31%
    Mint 23.54%
    Tobacco 22.82%
    Spicy 21.25%
    Woody 21.07%

     

    Flavor
    Bitter 71.58%
    Extremely sweet 20.09%
    Seedy 20.08%
    Cotton candy 20.08%
    Fruity 20.05%
    Fenugreek 19.78%
    Cedarleaf 19.75%
    Ripe apricot 19.69%
    Leaves 19.54%
    Toffee 19.33%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    5.28 (weak acid)

    Molecular weight
    405.4 g/mol

    Flash point

    • -117.61 ˚C est.

  • Synonyms

    • 33979-15-6
    • (1R,4Z,6S,7S)-7-acetyloxy-4-ethenyl-6,7,14-trimethyl-3,8-dioxo-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadeca-4,11-dien-17-olate
    • (8xi,12S,13S,14Z)-12-(acetyloxy)-4-methyl-11,16-dioxo-14,21-didehydrosenecionan-4-ium-8-olate
    • SCHEMBL15122611
    • 33979-15-6

  • Applications

    Chemical name: (1R,4Z,6S,7S)-7-acetyloxy-4-ethenyl-6,7,14-trimethyl-3,8-dioxo-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadeca-4,11-dien-17-olate; CAS 33979-15-6. This compound is a highly specialized polycyclic nitrogen-containing species that is typically handled as an intermediate in synthetic routes and may be used as a precursor in pharmaceutical or agrochemical synthesis; it can serve as a functional additive in coatings, inks, and polymer formulations due to its rigid cationic core and multiple oxygen-containing substituents, aiding stability and surface interaction; it is also explored in electronics-related applications as a potential ionic species or electrolyte component in niche processes; and it may be evaluated for research and development purposes as a specialty chemical with potential for further derivatization.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 133.22
    methanol 172.33
    isopropanol 103.59
    water 0.87
    ethyl acetate 278.92
    n-propanol 133.9
    acetone 333.05
    n-butanol 115.41
    acetonitrile 185.19
    DMF 596.81
    toluene 87.59
    isobutanol 86.17
    1,4-dioxane 305.14
    methyl acetate 261.62
    THF 452.54
    2-butanone 248.42
    n-pentanol 76.52
    sec-butanol 102.58
    n-hexane 2.62
    ethylene glycol 46.49
    NMP 680.06
    cyclohexane 5.08
    DMSO 531.76
    n-butyl acetate 90.38
    n-octanol 20.14
    chloroform 522.76
    n-propyl acetate 123.87
    acetic acid 843.46
    dichloromethane 439.3
    cyclohexanone 328.7
    propylene glycol 50.33
    isopropyl acetate 150.6
    DMAc 662.56
    2-ethoxyethanol 234.09
    isopentanol 85.56
    n-heptane 1.66
    ethyl formate 188.09
    1,2-dichloroethane 248.13
    n-hexanol 57.56
    2-methoxyethanol 410.99
    isobutyl acetate 61.87
    tetrachloromethane 58.31
    n-pentyl acetate 69.49
    transcutol 267.27
    n-heptanol 31.59
    ethylbenzene 33.98
    MIBK 99.75
    2-propoxyethanol 225.08
    tert-butanol 78.99
    MTBE 60.41
    2-butoxyethanol 122.07
    propionic acid 251.92
    o-xylene 48.19
    formic acid 445.44
    diethyl ether 114.84
    m-xylene 46.64
    p-xylene 42.83
    chlorobenzene 115.28
    dimethyl carbonate 230.26
    n-octane 0.86
    formamide 541.4
    cyclopentanone 434.68
    2-pentanone 210.54
    anisole 91.5
    cyclopentyl methyl ether 144.71
    gamma-butyrolactone 617.03
    1-methoxy-2-propanol 271.99
    pyridine 315.08
    3-pentanone 160.6
    furfural 481.61
    n-dodecane 0.92
    diethylene glycol 192.75
    diisopropyl ether 22.71
    tert-amyl alcohol 78.93
    acetylacetone 315.07
    n-hexadecane 1.08
    acetophenone 137.96
    methyl propionate 265.88
    isopentyl acetate 72.92
    trichloroethylene 675.1
    n-nonanol 23.34
    cyclohexanol 103.06
    benzyl alcohol 125.22
    2-ethylhexanol 27.2
    isooctanol 24.34
    dipropyl ether 32.44
    1,2-dichlorobenzene 111.83
    ethyl lactate 87.92
    propylene carbonate 300.8
    n-methylformamide 382.35
    2-pentanol 69.38
    n-pentane 3.5
    1-propoxy-2-propanol 109.47
    1-methoxy-2-propyl acetate 141.06
    2-(2-methoxypropoxy) propanol 100.17
    mesitylene 19.99
    ε-caprolactone 366.93
    p-cymene 15.21
    epichlorohydrin 614.59
    1,1,1-trichloroethane 208.95
    2-aminoethanol 97.6
    morpholine-4-carbaldehyde 640.43
    sulfolane 562.67
    2,2,4-trimethylpentane 1.88
    2-methyltetrahydrofuran 258.64
    n-hexyl acetate 78.19
    isooctane 1.16
    2-(2-butoxyethoxy)ethanol 123.73
    sec-butyl acetate 80.27
    tert-butyl acetate 104.86
    decalin 3.46
    glycerin 131.29
    diglyme 240.21
    acrylic acid 311.05
    isopropyl myristate 24.59
    n-butyric acid 326.19
    acetyl acetate 252.4
    di(2-ethylhexyl) phthalate 44.73
    ethyl propionate 121.22
    nitromethane 1074.22
    1,2-diethoxyethane 78.06
    benzonitrile 128.7
    trioctyl phosphate 26.52
    1-bromopropane 106.64
    gamma-valerolactone 769.53
    n-decanol 16.07
    triethyl phosphate 44.63
    4-methyl-2-pentanol 34.1
    propionitrile 133.28
    vinylene carbonate 350.28
    1,1,2-trichlorotrifluoroethane 509.12
    DMS 124.26
    cumene 19.87
    2-octanol 17.38
    2-hexanone 107.93
    octyl acetate 39.9
    limonene 20.55
    1,2-dimethoxyethane 248.2
    ethyl orthosilicate 37.6
    tributyl phosphate 34.24
    diacetone alcohol 146.19
    N,N-dimethylaniline 60.86
    acrylonitrile 207.49
    aniline 151.38
    1,3-propanediol 175.87
    bromobenzene 104.86
    dibromomethane 245.98
    1,1,2,2-tetrachloroethane 386.79
    2-methyl-cyclohexyl acetate 58.3
    tetrabutyl urea 46.79
    diisobutyl methanol 14.21
    2-phenylethanol 96.2
    styrene 43.61
    dioctyl adipate 48.38
    dimethyl sulfate 386.96
    ethyl butyrate 69.02
    methyl lactate 196.52
    butyl lactate 66.81
    diethyl carbonate 55.68
    propanediol butyl ether 78.99
    triethyl orthoformate 48.67
    p-tert-butyltoluene 13.28
    methyl 4-tert-butylbenzoate 90.07
    morpholine 376.23
    tert-butylamine 31.34
    n-dodecanol 11.27
    dimethoxymethane 355.63
    ethylene carbonate 272.15
    cyrene 166.26
    2-ethoxyethyl acetate 136.27
    2-ethylhexyl acetate 54.86
    1,2,4-trichlorobenzene 162.37
    4-methylpyridine 292.72
    dibutyl ether 20.96
    2,6-dimethyl-4-heptanol 14.21
    DEF 277.99
    dimethyl isosorbide 162.98
    tetrachloroethylene 271.45
    eugenol 99.22
    triacetin 116.01
    span 80 75.75
    1,4-butanediol 63.96
    1,1-dichloroethane 226.52
    2-methyl-1-pentanol 64.99
    methyl formate 335.32
    2-methyl-1-butanol 89.23
    n-decane 1.59
    butyronitrile 117.88
    3,7-dimethyl-1-octanol 22.33
    1-chlorooctane 10.51
    1-chlorotetradecane 4.36
    n-nonane 1.18
    undecane 1.17
    tert-butylcyclohexane 2.36
    cyclooctane 1.74
    cyclopentanol 129.74
    tetrahydropyran 195.97
    tert-amyl methyl ether 57.46
    2,5,8-trioxanonane 151.42
    1-hexene 15.72
    2-isopropoxyethanol 136.83
    2,2,2-trifluoroethanol 343.96
    methyl butyrate 147.3

    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