Echimidine N-oxide

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  • Identifiers

    CAS number
    41093-89-4

    Molecular formula
    C20H31NO8

    SMILES
    C/C=C(/C)\C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)(C)O)O)[O-]

    Safety labels

    Acute Toxic
    Acute Toxic

  • Odor profile

    Fragrance
    Odorless 55.13%
    Sweet 32.16%
    Mint 23.42%
    Milky 23.2%
    Cooling 22.94%
    Woody 19.99%
    Creamy 19.02%
    Buttery 18.65%
    Musk 17.94%
    Lactonic 17.23%

     

    Flavor
    Bitter 78.41%
    Odorless 35.7%
    Bland 28.22%
    Fruity 22.78%
    Sweet-like 22.43%
    Mild 21.11%
    Very mild 20.54%
    Cedarleaf 19.26%
    Heather 18.85%
    Broom 18.79%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.6

    pKa est.
    4.89 (weak acid)

    Molecular weight
    413.5 g/mol

    Flash point

    • -340.71 ˚C est.

  • Synonyms

    • Echimidine N-oxide
    • 41093-89-4
    • DTXSID501345822
    • [(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
    • ((7R,8R)-7-((Z)-2-methylbut-2-enoyl)oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl (2R)-2,3-dihydroxy-2-((1S)-1-hydroxyethyl)-3-methylbutanoate
    • RefChem:590541
    • DTXCID201774486
    • 2-Butenoic acid, 2-methyl-, 7-((2,3-dihydroxy-2-(1-hydroxyethyl)-3-methyl-1-oxobutoxyl)methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl ester, N-oxide
    • 111-226-5
    • (1R,7aR)-7-((((R)-2,3-Dihydroxy-2-((S)-1-hydroxyethyl)-3-methylbutanoyl)oxy)methyl)-1-(((Z)-2-methylbut-2-enoyl)oxy)-1,2,3,4,5,7a-hexahydropyrrolizine 4-oxide
    • orb1690538
    • CHEMBL2269157
    • SCHEMBL31258586
    • HY-N9513
    • AKOS040758120
    • Echimidine-N-oxide 100 microg/mL in Water
    • CS-0182701
    • NS00067007
    • 41093-89-4

  • Applications

    Echimidine N-oxide (CAS 41093-89-4) is primarily used as an intermediate in organic synthesis and as a building block for tropane alkaloid derivatives; in research settings it serves as a reagent for constructing heterocyclic frameworks and for various oxidation-reduction transformations; it may function as an analytical standard or reference material for analytical chemistry in pharmaceutical and chemical industries; it can act as a precursor for further synthetic transformations in medicinal chemistry and drug discovery programs; its use is considered within industrial manufacturing under appropriate regulatory controls and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 332.68
    methanol 654.13
    isopropanol 161.31
    water 3.24
    ethyl acetate 92.44
    n-propanol 234.91
    acetone 316.77
    n-butanol 154.13
    acetonitrile 85.79
    DMF 775.66
    toluene 15.02
    isobutanol 106.04
    1,4-dioxane 199.78
    methyl acetate 105.39
    THF 493.8
    2-butanone 162.34
    n-pentanol 84.29
    sec-butanol 118.5
    n-hexane 1.46
    ethylene glycol 129.57
    NMP 531.2
    cyclohexane 2.11
    DMSO 984.17
    n-butyl acetate 28.58
    n-octanol 25.53
    chloroform 230.56
    n-propyl acetate 38.91
    acetic acid 753.8
    dichloromethane 209.26
    cyclohexanone 196.55
    propylene glycol 171.65
    isopropyl acetate 48.33
    DMAc 535.08
    2-ethoxyethanol 322.61
    isopentanol 74.27
    n-heptane 0.92
    ethyl formate 109.79
    1,2-dichloroethane 115.94
    n-hexanol 47.02
    2-methoxyethanol 677.1
    isobutyl acetate 20.06
    tetrachloromethane 20.14
    n-pentyl acetate 33.66
    transcutol 306.35
    n-heptanol 29.1
    ethylbenzene 7.39
    MIBK 57.97
    2-propoxyethanol 224.03
    tert-butanol 96.62
    MTBE 32.48
    2-butoxyethanol 121.04
    propionic acid 183.93
    o-xylene 9.86
    formic acid 707.73
    diethyl ether 65.31
    m-xylene 9.66
    p-xylene 8.3
    chlorobenzene 24.58
    dimethyl carbonate 84.68
    n-octane 0.63
    formamide 705.0
    cyclopentanone 318.68
    2-pentanone 133.22
    anisole 30.24
    cyclopentyl methyl ether 82.21
    gamma-butyrolactone 362.01
    1-methoxy-2-propanol 429.05
    pyridine 122.13
    3-pentanone 81.62
    furfural 270.6
    n-dodecane 0.5
    diethylene glycol 236.11
    diisopropyl ether 8.45
    tert-amyl alcohol 79.36
    acetylacetone 167.37
    n-hexadecane 0.55
    acetophenone 46.92
    methyl propionate 113.02
    isopentyl acetate 25.43
    trichloroethylene 260.84
    n-nonanol 24.84
    cyclohexanol 67.56
    benzyl alcohol 60.86
    2-ethylhexanol 15.46
    isooctanol 19.49
    dipropyl ether 18.58
    1,2-dichlorobenzene 26.56
    ethyl lactate 50.56
    propylene carbonate 115.37
    n-methylformamide 467.73
    2-pentanol 59.81
    n-pentane 2.2
    1-propoxy-2-propanol 95.91
    1-methoxy-2-propyl acetate 63.87
    2-(2-methoxypropoxy) propanol 81.84
    mesitylene 4.48
    ε-caprolactone 175.2
    p-cymene 4.35
    epichlorohydrin 396.75
    1,1,1-trichloroethane 55.14
    2-aminoethanol 267.66
    morpholine-4-carbaldehyde 454.89
    sulfolane 468.42
    2,2,4-trimethylpentane 1.18
    2-methyltetrahydrofuran 154.05
    n-hexyl acetate 45.78
    isooctane 0.61
    2-(2-butoxyethoxy)ethanol 124.03
    sec-butyl acetate 21.74
    tert-butyl acetate 42.18
    decalin 1.07
    glycerin 316.86
    diglyme 208.05
    acrylic acid 220.75
    isopropyl myristate 10.64
    n-butyric acid 204.11
    acetyl acetate 57.64
    di(2-ethylhexyl) phthalate 22.08
    ethyl propionate 39.22
    nitromethane 741.29
    1,2-diethoxyethane 47.23
    benzonitrile 36.49
    trioctyl phosphate 15.45
    1-bromopropane 46.16
    gamma-valerolactone 557.77
    n-decanol 14.63
    triethyl phosphate 14.35
    4-methyl-2-pentanol 24.77
    propionitrile 60.71
    vinylene carbonate 124.01
    1,1,2-trichlorotrifluoroethane 398.65
    DMS 43.6
    cumene 4.95
    2-octanol 16.35
    2-hexanone 55.4
    octyl acetate 19.12
    limonene 7.54
    1,2-dimethoxyethane 245.45
    ethyl orthosilicate 13.47
    tributyl phosphate 16.83
    diacetone alcohol 115.87
    N,N-dimethylaniline 21.48
    acrylonitrile 96.51
    aniline 48.7
    1,3-propanediol 319.31
    bromobenzene 18.45
    dibromomethane 108.91
    1,1,2,2-tetrachloroethane 183.68
    2-methyl-cyclohexyl acetate 21.89
    tetrabutyl urea 26.26
    diisobutyl methanol 7.5
    2-phenylethanol 44.48
    styrene 8.24
    dioctyl adipate 24.16
    dimethyl sulfate 168.27
    ethyl butyrate 23.49
    methyl lactate 136.64
    butyl lactate 46.67
    diethyl carbonate 14.18
    propanediol butyl ether 110.0
    triethyl orthoformate 18.83
    p-tert-butyltoluene 4.12
    methyl 4-tert-butylbenzoate 51.07
    morpholine 336.07
    tert-butylamine 29.5
    n-dodecanol 8.7
    dimethoxymethane 400.68
    ethylene carbonate 94.33
    cyrene 120.16
    2-ethoxyethyl acetate 65.6
    2-ethylhexyl acetate 16.62
    1,2,4-trichlorobenzene 38.58
    4-methylpyridine 87.8
    dibutyl ether 13.61
    2,6-dimethyl-4-heptanol 7.5
    DEF 171.64
    dimethyl isosorbide 120.4
    tetrachloroethylene 122.14
    eugenol 60.68
    triacetin 65.44
    span 80 67.33
    1,4-butanediol 124.28
    1,1-dichloroethane 77.6
    2-methyl-1-pentanol 49.44
    methyl formate 312.13
    2-methyl-1-butanol 85.99
    n-decane 1.08
    butyronitrile 53.56
    3,7-dimethyl-1-octanol 18.35
    1-chlorooctane 7.52
    1-chlorotetradecane 2.23
    n-nonane 0.93
    undecane 0.69
    tert-butylcyclohexane 0.82
    cyclooctane 0.74
    cyclopentanol 118.16
    tetrahydropyran 115.25
    tert-amyl methyl ether 32.33
    2,5,8-trioxanonane 131.86
    1-hexene 7.48
    2-isopropoxyethanol 130.53
    2,2,2-trifluoroethanol 264.1
    methyl butyrate 58.25

    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