Octatropine methylbromide

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  • Identifiers

    CAS number
    70642-90-9

    Molecular formula
    C17H32NO2+

    SMILES
    CCCC(CCC)C(=O)OC1C[C@H]2CC[C@@H](C1)[N+]2(C)C

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Herbal 70.24%
    Mint 57.58%
    Fruity 53.7%
    Woody 47.04%
    Cooling 42.17%
    Balsamic 35.57%
    Sweet 32.65%
    Pine 32.51%
    Floral 30.76%
    Fresh 28.62%

     

    Flavor
    Herbal 30.84%
    Green 25.7%
    Fruity 22.25%
    Mild 21.47%
    Cedarleaf 21.28%
    Tropical 21.1%
    Sandalwood 20.51%
    Green tea 20.12%
    Waxy 20.0%
    Clary 19.97%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.2

    pKa est.
    7.94 (neutral)

    Molecular weight
    282.4 g/mol

    Flash point

    • 128.07 ˚C est.

  • Synonyms

    • Octatropine
    • Methyl anisotropinium
    • 70642-90-9
    • Octatropine methylbromide
    • 704G17JK68
    • NCGC00021394-03
    • NCGC00021394-04
    • UNII-704G17JK68
    • METHYL OCTATROPINIUM
    • N-METHYLANISOTROPINIUM
    • METHYL OCTATROPINIUM ION
    • cid_657201
    • METHYL ANISOTROPINIUM ION
    • CHEMBL1186610
    • BDBM39338
    • METHYL OCTATROPINIUM CATION
    • METHYL ANISOTROPINIUM CATION
    • 8-Azoniabicyclo(3.2.1)octane, 8,8-dimethyl-3-((1-oxo-2-propylpentyl)oxy)-, endo-
    • MLS-0002939
    • NCGC00018298-01
    • 8-METHYLTROPINIUM 2-PROPYLPENTANOATE
    • AB00383059_12
    • BRD-A06771424-004-01-7
    • Q27265830
    • 8-AZONIABICYCLO(3.2.1)OCTANE, 8,8-DIMETHYL-3-((1-OXO-2-PROPYLPENTYL)OXY)-, (3-ENDO)-

  • Applications

    Octatropine methylbromide is primarily used as a chemical intermediate and building block in the synthesis of tropane-based antimuscarinic compounds; it serves as a laboratory reagent and research tool for pharmacological studies of muscarinic receptors; in pharmaceutical development it may function as a salt form or precursor in the preparation of anticholinergic drugs; in general organic synthesis and formulation research it can be evaluated as a starting material for derivatization. Its use is subject to local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 732.37
    methanol 754.77
    isopropanol 664.75
    water 9.56
    ethyl acetate 1217.9
    n-propanol 685.88
    acetone 909.4
    n-butanol 688.78
    acetonitrile 695.5
    DMF 1057.29
    toluene 792.5
    isobutanol 620.8
    1,4-dioxane 1630.2
    methyl acetate 853.28
    THF 1670.13
    2-butanone 904.77
    n-pentanol 379.08
    sec-butanol 545.45
    n-hexane 33.74
    ethylene glycol 168.89
    NMP 908.07
    cyclohexane 187.93
    DMSO 683.02
    n-butyl acetate 855.25
    n-octanol 221.84
    chloroform 6689.66
    n-propyl acetate 586.95
    acetic acid 1275.37
    dichloromethane 4410.35
    cyclohexanone 1611.1
    propylene glycol 229.22
    isopropyl acetate 877.17
    DMAc 942.71
    2-ethoxyethanol 617.26
    isopentanol 702.52
    n-heptane 23.44
    ethyl formate 895.77
    1,2-dichloroethane 2245.69
    n-hexanol 441.35
    2-methoxyethanol 973.15
    isobutyl acetate 434.65
    tetrachloromethane 940.37
    n-pentyl acetate 602.63
    transcutol 1856.57
    n-heptanol 268.28
    ethylbenzene 293.77
    MIBK 562.5
    2-propoxyethanol 824.95
    tert-butanol 621.58
    MTBE 575.75
    2-butoxyethanol 614.1
    propionic acid 745.22
    o-xylene 427.71
    formic acid 580.57
    diethyl ether 666.06
    m-xylene 499.18
    p-xylene 463.59
    chlorobenzene 1424.46
    dimethyl carbonate 358.74
    n-octane 13.69
    formamide 781.12
    cyclopentanone 1356.18
    2-pentanone 805.66
    anisole 533.05
    cyclopentyl methyl ether 732.08
    gamma-butyrolactone 1719.35
    1-methoxy-2-propanol 755.45
    pyridine 1689.87
    3-pentanone 633.06
    furfural 1786.88
    n-dodecane 14.35
    diethylene glycol 601.43
    diisopropyl ether 229.52
    tert-amyl alcohol 490.88
    acetylacetone 1038.87
    n-hexadecane 17.83
    acetophenone 564.47
    methyl propionate 689.41
    isopentyl acetate 791.43
    trichloroethylene 4718.0
    n-nonanol 210.21
    cyclohexanol 781.09
    benzyl alcohol 545.32
    2-ethylhexanol 260.74
    isooctanol 228.22
    dipropyl ether 229.14
    1,2-dichlorobenzene 1263.77
    ethyl lactate 279.58
    propylene carbonate 1172.65
    n-methylformamide 780.77
    2-pentanol 459.23
    n-pentane 47.69
    1-propoxy-2-propanol 541.27
    1-methoxy-2-propyl acetate 746.26
    2-(2-methoxypropoxy) propanol 459.32
    mesitylene 312.54
    ε-caprolactone 1468.92
    p-cymene 183.13
    epichlorohydrin 2098.08
    1,1,1-trichloroethane 2508.86
    2-aminoethanol 381.34
    morpholine-4-carbaldehyde 1149.05
    sulfolane 1255.63
    2,2,4-trimethylpentane 40.24
    2-methyltetrahydrofuran 1253.5
    n-hexyl acetate 643.64
    isooctane 28.72
    2-(2-butoxyethoxy)ethanol 623.86
    sec-butyl acetate 458.45
    tert-butyl acetate 672.24
    decalin 65.83
    glycerin 365.01
    diglyme 1261.59
    acrylic acid 718.77
    isopropyl myristate 205.76
    n-butyric acid 1391.53
    acetyl acetate 981.52
    di(2-ethylhexyl) phthalate 239.23
    ethyl propionate 486.25
    nitromethane 1574.75
    1,2-diethoxyethane 710.4
    benzonitrile 1000.12
    trioctyl phosphate 162.9
    1-bromopropane 1027.75
    gamma-valerolactone 2016.65
    n-decanol 146.15
    triethyl phosphate 225.78
    4-methyl-2-pentanol 319.69
    propionitrile 664.13
    vinylene carbonate 1227.58
    1,1,2-trichlorotrifluoroethane 1598.65
    DMS 581.56
    cumene 211.85
    2-octanol 179.24
    2-hexanone 458.63
    octyl acetate 282.3
    limonene 231.21
    1,2-dimethoxyethane 927.15
    ethyl orthosilicate 229.3
    tributyl phosphate 220.74
    diacetone alcohol 591.67
    N,N-dimethylaniline 310.43
    acrylonitrile 778.49
    aniline 895.48
    1,3-propanediol 665.95
    bromobenzene 1526.63
    dibromomethane 2653.98
    1,1,2,2-tetrachloroethane 3807.33
    2-methyl-cyclohexyl acetate 361.63
    tetrabutyl urea 230.44
    diisobutyl methanol 161.77
    2-phenylethanol 532.34
    styrene 401.64
    dioctyl adipate 303.14
    dimethyl sulfate 499.89
    ethyl butyrate 461.16
    methyl lactate 365.29
    butyl lactate 442.62
    diethyl carbonate 343.67
    propanediol butyl ether 448.02
    triethyl orthoformate 347.05
    p-tert-butyltoluene 162.71
    methyl 4-tert-butylbenzoate 480.49
    morpholine 1519.89
    tert-butylamine 410.4
    n-dodecanol 104.64
    dimethoxymethane 687.17
    ethylene carbonate 1115.99
    cyrene 362.01
    2-ethoxyethyl acetate 836.49
    2-ethylhexyl acetate 614.78
    1,2,4-trichlorobenzene 1312.22
    4-methylpyridine 1582.26
    dibutyl ether 248.75
    2,6-dimethyl-4-heptanol 161.77
    DEF 773.0
    dimethyl isosorbide 673.35
    tetrachloroethylene 2606.09
    eugenol 470.49
    triacetin 589.44
    span 80 405.45
    1,4-butanediol 260.13
    1,1-dichloroethane 2536.54
    2-methyl-1-pentanol 395.18
    methyl formate 640.24
    2-methyl-1-butanol 614.36
    n-decane 25.0
    butyronitrile 793.07
    3,7-dimethyl-1-octanol 248.88
    1-chlorooctane 172.06
    1-chlorotetradecane 64.36
    n-nonane 20.67
    undecane 18.14
    tert-butylcyclohexane 48.99
    cyclooctane 50.05
    cyclopentanol 726.76
    tetrahydropyran 1449.39
    tert-amyl methyl ether 387.88
    2,5,8-trioxanonane 723.28
    1-hexene 155.62
    2-isopropoxyethanol 429.98
    2,2,2-trifluoroethanol 723.05
    methyl butyrate 682.62

    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