Aconitine

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  • Identifiers

    CAS number
    302-27-2

    Molecular formula
    C34H47NO11

    SMILES
    CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)O)COC

    Safety labels

    Acute Toxic
    Acute Toxic

  • Odor profile

    Fragrance
    Odorless 67.53%
    Cooling 29.31%
    Sweet 26.84%
    Mint 22.97%
    Vanilla 18.5%
    Milky 18.48%
    Savory 16.78%
    Bitter 16.74%
    Balsamic 15.51%
    Woody 15.38%

     

    Flavor
    Bitter 82.08%
    Bland 26.74%
    Odorless 25.74%
    Fatty 25.49%
    Sweet-like 25.32%
    Cedarleaf 21.49%
    Parsley 19.47%
    Broom 19.38%
    Heather 19.31%
    Pleasant 19.2%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    0.3

    pKa est.
    6.19 (neutral)

    Molecular weight
    645.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    277°C

    Flash point

    • 192.34 ˚C est.

  • Synonyms

    • aconitine
    • 302-27-2
    • Acetylbenzoylaconine
    • Aconitinum
    • CHEBI:2430
    • Acetylbenzoyl aconine
    • Aconitin cristallisat
    • 20-ethyl-3alpha,13,15alpha-trihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diyl 8-acetate 14-benzoate
    • DTXSID4046319
    • [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
    • Acetylbenzoyl-aconine
    • ((1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo(7.7.2.12,5.01,10.03,8.013,17)nonadecan-4-yl) benzoate
    • (1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-(acetyloxy)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo(7.7.2.1^(2,5).0^(1,10).0^(3,8).0^(13,17))nonadecan-4-yl benzoate
    • (1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-(acetyloxy)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate
    • Aconitane-3,8,13,14,15-pentol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-benzoate, (1alpha,3alpha,6alpha,14alpha,15alpha,16beta)-
    • RefChem:26354
    • DTXCID701768113
    • (1Alpha,3Alpha,6Alpha,14Alpha,15Alpha,16Beta)-20-Ethyl-1,6,16-Trimethoxy-4-(Methoxymethyl)Aconitane-3,8,13,14,15-Pentol 8-Acetate 14-Benzoate
    • (1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-(acetyloxy)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo(7.7.2.12,5.01,10.03,8.013,17)nonadecan-4-yl benzoate
    • 206-121-7
    • (8-acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo(7.7.2.12,5.01,10.03,8.013,17)nonadecan-4-yl) benzoate
    • NSC-56464
    • NSC-759627
    • X8YN71D5WC
    • MFCD00082375
    • NSC56464
    • C34H47NO11
    • 16-Ethyl-1alpha,6alpha,19beta-trimethoxy-4-(methoxymethyl)-aconitane-3alpha,8,10alpha,11,18alpha-pentol, 8-acetate 10-benzoate
    • b]azocin-8-yl benzoate
    • SCHEMBL73323
    • GTPL2617
    • CHEMBL1979562
    • XFSBVAOIAHNAPC-XTHSEXKGSA-N
    • AKOS032428256
    • NCI60_004380
    • NS00004122
    • C06091
    • Q342108
    • (3R,4R,6S,6aS,7R,7aR,8R,9R,10S,11S,11aR,12R,13R,14S)-11a-acetoxy-1-ethyl-4,9,11-trihydroxy-6,10,13-trimethoxy-3-(methoxymethyl)tetradecahydro-1H-3,6a,12-(epiethane[1,1,2]triyl)-7,9-methanonaphtho[2,3-
    • [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-acetoxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
    • 302-27-2

  • Applications

    Aconitine is a highly potent alkaloid toxin whose current applications are largely research- and safety-oriented rather than industrial. In pharmacology and neurophysiology, it is used to study voltage-gated sodium channels and neuronal excitability to understand toxin–channel interactions. In analytical toxicology and forensic/toxicology laboratories, aconitine serves as a reference toxin and analyte for method development (e.g., LC-MS/MS) and for screening plant material or biological samples for alkaloid contamination. In traditional medicine contexts, processed aconite preparations have been used in some regional practices under strict controls, with an emphasis on minimizing toxicity; this usage is highly regulated. In education and safety assessment, aconitine is used as a well-known example of extreme toxicity to train risk assessment and handling procedures.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 37.91
    methanol 189.11
    isopropanol 15.56
    water 4.85
    ethyl acetate 30.49
    n-propanol 32.02
    acetone 58.34
    n-butanol 17.85
    acetonitrile 29.87
    DMF 252.81
    toluene 6.89
    isobutanol 13.57
    1,4-dioxane 44.33
    methyl acetate 44.15
    THF 88.93
    2-butanone 38.72
    n-pentanol 12.21
    sec-butanol 10.97
    n-hexane 0.22
    ethylene glycol 68.68
    NMP 393.38
    cyclohexane 0.47
    DMSO 234.16
    n-butyl acetate 12.25
    n-octanol 3.53
    chloroform 108.21
    n-propyl acetate 15.61
    acetic acid 621.98
    dichloromethane 101.42
    cyclohexanone 62.57
    propylene glycol 53.31
    isopropyl acetate 13.23
    DMAc 237.0
    2-ethoxyethanol 61.0
    isopentanol 9.11
    n-heptane 0.24
    ethyl formate 50.07
    1,2-dichloroethane 43.51
    n-hexanol 7.58
    2-methoxyethanol 150.49
    isobutyl acetate 7.64
    tetrachloromethane 14.01
    n-pentyl acetate 11.89
    transcutol 32.74
    n-heptanol 5.67
    ethylbenzene 2.31
    MIBK 11.0
    2-propoxyethanol 55.64
    tert-butanol 9.15
    MTBE 3.62
    2-butoxyethanol 29.89
    propionic acid 95.62
    o-xylene 3.89
    formic acid 554.15
    diethyl ether 7.24
    m-xylene 3.77
    p-xylene 2.94
    chlorobenzene 14.11
    dimethyl carbonate 69.2
    n-octane 0.11
    formamide 381.12
    cyclopentanone 125.84
    2-pentanone 25.65
    anisole 7.34
    cyclopentyl methyl ether 18.99
    gamma-butyrolactone 235.23
    1-methoxy-2-propanol 75.86
    pyridine 53.86
    3-pentanone 19.99
    furfural 178.14
    n-dodecane 0.09
    diethylene glycol 84.68
    diisopropyl ether 1.26
    tert-amyl alcohol 7.75
    acetylacetone 49.44
    n-hexadecane 0.1
    acetophenone 18.71
    methyl propionate 48.2
    isopentyl acetate 8.4
    trichloroethylene 136.72
    n-nonanol 3.51
    cyclohexanol 12.16
    benzyl alcohol 21.42
    2-ethylhexanol 3.41
    isooctanol 3.73
    dipropyl ether 3.81
    1,2-dichlorobenzene 15.27
    ethyl lactate 26.56
    propylene carbonate 100.77
    n-methylformamide 213.75
    2-pentanol 6.29
    n-pentane 0.33
    1-propoxy-2-propanol 24.61
    1-methoxy-2-propyl acetate 26.66
    2-(2-methoxypropoxy) propanol 17.29
    mesitylene 1.77
    ε-caprolactone 76.96
    p-cymene 1.82
    epichlorohydrin 147.42
    1,1,1-trichloroethane 28.17
    2-aminoethanol 73.75
    morpholine-4-carbaldehyde 228.1
    sulfolane 301.32
    2,2,4-trimethylpentane 0.19
    2-methyltetrahydrofuran 28.26
    n-hexyl acetate 10.03
    isooctane 0.1
    2-(2-butoxyethoxy)ethanol 21.03
    sec-butyl acetate 7.31
    tert-butyl acetate 9.33
    decalin 0.26
    glycerin 142.15
    diglyme 39.53
    acrylic acid 185.41
    isopropyl myristate 2.53
    n-butyric acid 87.9
    acetyl acetate 40.23
    di(2-ethylhexyl) phthalate 7.88
    ethyl propionate 13.8
    nitromethane 481.69
    1,2-diethoxyethane 7.27
    benzonitrile 19.29
    trioctyl phosphate 5.44
    1-bromopropane 10.36
    gamma-valerolactone 252.6
    n-decanol 2.12
    triethyl phosphate 7.95
    4-methyl-2-pentanol 3.32
    propionitrile 19.43
    vinylene carbonate 125.77
    1,1,2-trichlorotrifluoroethane 262.63
    DMS 19.29
    cumene 1.46
    2-octanol 2.48
    2-hexanone 13.22
    octyl acetate 5.14
    limonene 2.47
    1,2-dimethoxyethane 42.68
    ethyl orthosilicate 6.05
    tributyl phosphate 5.44
    diacetone alcohol 27.94
    N,N-dimethylaniline 6.55
    acrylonitrile 50.85
    aniline 17.98
    1,3-propanediol 77.07
    bromobenzene 11.6
    dibromomethane 44.05
    1,1,2,2-tetrachloroethane 83.08
    2-methyl-cyclohexyl acetate 9.79
    tetrabutyl urea 8.03
    diisobutyl methanol 1.46
    2-phenylethanol 16.62
    styrene 2.96
    dioctyl adipate 7.18
    dimethyl sulfate 140.02
    ethyl butyrate 10.09
    methyl lactate 89.91
    butyl lactate 19.03
    diethyl carbonate 8.34
    propanediol butyl ether 27.75
    triethyl orthoformate 7.36
    p-tert-butyltoluene 1.57
    methyl 4-tert-butylbenzoate 18.18
    morpholine 67.01
    tert-butylamine 2.48
    n-dodecanol 1.31
    dimethoxymethane 97.56
    ethylene carbonate 80.51
    cyrene 66.07
    2-ethoxyethyl acetate 23.84
    2-ethylhexyl acetate 6.73
    1,2,4-trichlorobenzene 23.89
    4-methylpyridine 35.44
    dibutyl ether 1.57
    2,6-dimethyl-4-heptanol 1.46
    DEF 48.51
    dimethyl isosorbide 39.7
    tetrachloroethylene 64.56
    eugenol 22.66
    triacetin 23.33
    span 80 19.42
    1,4-butanediol 32.52
    1,1-dichloroethane 28.72
    2-methyl-1-pentanol 7.23
    methyl formate 178.0
    2-methyl-1-butanol 10.48
    n-decane 0.17
    butyronitrile 13.4
    3,7-dimethyl-1-octanol 2.39
    1-chlorooctane 1.2
    1-chlorotetradecane 0.39
    n-nonane 0.13
    undecane 0.12
    tert-butylcyclohexane 0.17
    cyclooctane 0.18
    cyclopentanol 26.92
    tetrahydropyran 19.45
    tert-amyl methyl ether 4.35
    2,5,8-trioxanonane 24.53
    1-hexene 1.15
    2-isopropoxyethanol 25.72
    2,2,2-trifluoroethanol 272.12
    methyl butyrate 20.3

    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