Quinuclidinyl Benzilate

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  • Identifiers

    CAS number
    6581-06-2

    Molecular formula
    C21H23NO3

    SMILES
    C1CN2CCC1C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O

    Safety labels

    Acute Toxic
    Acute Toxic

  • Odor profile

    Fragrance
    Sweet 40.78%
    Odorless 36.16%
    Balsamic 32.0%
    Fruity 28.26%
    Floral 24.07%
    Vanilla 24.03%
    Bitter 23.95%
    Honey 23.24%
    Green 21.95%
    Powdery 21.34%

     

    Flavor
    Bitter 80.74%
    Odorless 27.16%
    Bland 22.24%
    Sweet-like 21.44%
    Cedarleaf 19.09%
    Nitrile 18.95%
    Heather 18.66%
    Moth ball 18.4%
    Indole 18.38%
    Broom 18.34%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    7.19 (neutral)

    Molecular weight
    337.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    505°C

    Melting point expt.

    • 164 °C

    Flash point

    • 216.93 ˚C est.

    Solubility expt.

    • Stable in most solvents ... soluble in propylene glycol, DMSO, and other solvents.

  • Synonyms

    • 3-Quinuclidinyl benzilate
    • 6581-06-2
    • 3-Quinuclidyl benzilate
    • 3-quinuclidinyl-benzilate
    • [3H]QNB
    • (+/-)-Quinuclidinyl benzilate
    • 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-diphenylacetate
    • 3-Oxyquinuclidine benzilate
    • Ro 2-3308
    • CHEMBL12980
    • .beta.-Quinuclidinyl benzilate
    • (+-)-3-Quinuclidyl benzilate
    • (+-)-Oxyquinuclidine benzilate
    • NIOSH/DD4639000
    • (+-)-3-Quinuclidinol benzilate
    • (+-)-3-Quinuclidinyl benzilate
    • DTXSID00894168
    • (+-)-beta-Quinuclidinyl benzilate
    • 3-Quinuclidinol, benzilate (ester)
    • (+-)-3-Hydroxyquinuclidine benzilate
    • NSC-173698
    • 3-Chinuclidylbenzilate
    • BZ
    • 3-Quinuclidinol benzilate
    • (R)-(-)-3-Quinuclidinyl benzilate
    • DD46390000
    • (+-)-Ro 2-3308
    • Benzilic acid, 3-quinuclidinyl ester, (+-)-
    • Benzeneacetic acid, alpha-hydroxy-alpha-phenyl-, 1-azabicyclo(2.2.2)oct-3-yl ester
    • Buzz
    • 3-Hydroxyquinuclidine benzilate
    • Agent BZ
    • NSC 173698
    • CS 4030
    • EA 2277
    • QNB
    • Benzeneacetic acid, .alpha.-hydroxy-.alpha.-phenyl-, 1-azabicyclo(2.2.2)oct-3-yl ester
    • Benzeneacetic acid, alpha-hydroxy-alpha-phenyl-, 1-azabicyclo(2.2.2)oct-3-yl ester, (+-)-
    • Benzeneacetic acid, alpha-hydroxy-alpha-phenyl-, 1-azabicyclo[2.2.2]oct-3-yl ester
    • 1-Azabicyclo(2.2.2)octan-3-ol, benzilate
    • NSC170423
    • 3-quinuclidinylbenzilate
    • Benzilate, Quinuclidinyl
    • [3H]quinuclidinylbenzilate
    • Benzeneacetic acid, .alpha.-hydroxy-.alpha.-phenyl-, 1-azabicyclo[2.2.2]oct-3-yl ester
    • Substance 78
    • 3Chinuclidylbenzilate
    • (+/-)-QNB
    • RO-2-3308
    • 3Quinuclidyl benzilate
    • 3quinuclidinyl benzilate
    • 3Quinuclidinol benzilate
    • SCHEMBL59698
    • GTPL318
    • 2,2-DIPHENYL-2-HYDROXYACETIC ACID 3-QUINUCLIDINYL ESTER
    • GTPL3260
    • R-(-)-3-Quinuclidinyl benzilate
    • DTXCID701526727
    • BETA-QUINUCLIDINYL BENZILATE
    • BDBM50010096
    • MFCD00055094
    • NSC168347
    • NSC173698
    • Ro 23308
    • AKOS027321160
    • (+/-)-Quinuclidinyl benzilate, powder
    • EA-2277
    • NSC-168347
    • NCGC00485298-01
    • DB-073210
    • NS00121904
    • 3(2,2Diphenyl2hydroxyethanoyloxy)quinuclidine
    • (+/-)-Quinuclidinyl alpha-hydroxydiphenylacetate
    • quinuclidin-3-yl 2-hydroxy-2,2-diphenyl-acetate
    • L001186
    • Q223068
    • Benzeneacetic acid, 1-azabicyclo[2.2.2]oct-3-yl ester
    • 1-Azabicyclo[2.2.2]oct-3-yl hydroxy(diphenyl)acetate #
    • Hydroxy-diphenyl-acetic acid 1-aza-bicyclo[2.2.2]oct-3-yl ester
    • 1-AZABICYCLO[2.2.2]OCTAN-8-YL 2-HYDROXY-2,2-DI(PHENYL)ACETATE
    • Hydroxy-diphenyl-acetic acid 1-aza-bicyclo[2.2.2]oct-3-yl ester(QNB)
    • Hydroxy-diphenyl-acetic acid 1-aza-bicyclo[2.2.2]oct-3-yl ester(R)-(-)-(QNB)

  • Applications

    Quinuclidinyl Benzilate, CAS 6581-06-2, is a potent anticholinergic nerve agent historically developed as an incapacitating agent and is strictly regulated under international treaties. There are no legitimate industrial or consumer applications for this compound, and references emphasize that it is intended to be studied only in licensed, controlled environments. Because of its dangerous properties and military intent, discussion of practical applications in industry or commercial products should be avoided, with information confined to permitted research contexts.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 9.6
    methanol 16.02
    isopropanol 5.12
    water 0.45
    ethyl acetate 23.04
    n-propanol 8.99
    acetone 31.57
    n-butanol 9.44
    acetonitrile 16.22
    DMF 65.6
    toluene 27.1
    isobutanol 7.28
    1,4-dioxane 33.44
    methyl acetate 25.71
    THF 61.37
    2-butanone 33.61
    n-pentanol 7.22
    sec-butanol 5.72
    n-hexane 0.83
    ethylene glycol 6.73
    NMP 50.96
    cyclohexane 3.05
    DMSO 42.71
    n-butyl acetate 21.55
    n-octanol 7.11
    chloroform 207.05
    n-propyl acetate 15.0
    acetic acid 46.34
    dichloromethane 170.73
    cyclohexanone 71.89
    propylene glycol 4.9
    isopropyl acetate 17.06
    DMAc 87.63
    2-ethoxyethanol 18.13
    isopentanol 11.13
    n-heptane 1.24
    ethyl formate 26.25
    1,2-dichloroethane 107.01
    n-hexanol 11.91
    2-methoxyethanol 31.57
    isobutyl acetate 11.08
    tetrachloromethane 11.2
    n-pentyl acetate 19.74
    transcutol 102.23
    n-heptanol 11.65
    ethylbenzene 10.93
    MIBK 18.78
    2-propoxyethanol 30.76
    tert-butanol 6.78
    MTBE 5.99
    2-butoxyethanol 31.91
    propionic acid 24.69
    o-xylene 17.79
    formic acid 37.88
    diethyl ether 10.2
    m-xylene 17.69
    p-xylene 14.49
    chlorobenzene 53.4
    dimethyl carbonate 25.62
    n-octane 0.86
    formamide 61.36
    cyclopentanone 74.33
    2-pentanone 25.39
    anisole 15.33
    cyclopentyl methyl ether 21.71
    gamma-butyrolactone 86.19
    1-methoxy-2-propanol 21.78
    pyridine 72.16
    3-pentanone 26.59
    furfural 96.15
    n-dodecane 0.84
    diethylene glycol 30.0
    diisopropyl ether 3.88
    tert-amyl alcohol 7.07
    acetylacetone 42.7
    n-hexadecane 0.95
    acetophenone 28.88
    methyl propionate 26.93
    isopentyl acetate 22.19
    trichloroethylene 253.8
    n-nonanol 8.29
    cyclohexanol 14.09
    benzyl alcohol 21.96
    2-ethylhexanol 10.02
    isooctanol 10.41
    dipropyl ether 8.26
    1,2-dichlorobenzene 51.39
    ethyl lactate 16.98
    propylene carbonate 53.76
    n-methylformamide 35.5
    2-pentanol 6.4
    n-pentane 1.08
    1-propoxy-2-propanol 20.37
    1-methoxy-2-propyl acetate 29.99
    2-(2-methoxypropoxy) propanol 29.0
    mesitylene 10.45
    ε-caprolactone 52.17
    p-cymene 10.0
    epichlorohydrin 111.02
    1,1,1-trichloroethane 50.77
    2-aminoethanol 10.55
    morpholine-4-carbaldehyde 56.39
    sulfolane 89.67
    2,2,4-trimethylpentane 1.0
    2-methyltetrahydrofuran 24.14
    n-hexyl acetate 18.59
    isooctane 0.71
    2-(2-butoxyethoxy)ethanol 41.15
    sec-butyl acetate 11.73
    tert-butyl acetate 16.47
    decalin 1.85
    glycerin 14.88
    diglyme 76.15
    acrylic acid 34.73
    isopropyl myristate 8.95
    n-butyric acid 34.15
    acetyl acetate 24.14
    di(2-ethylhexyl) phthalate 15.39
    ethyl propionate 14.75
    nitromethane 80.57
    1,2-diethoxyethane 23.96
    benzonitrile 32.08
    trioctyl phosphate 10.46
    1-bromopropane 27.07
    gamma-valerolactone 97.23
    n-decanol 6.48
    triethyl phosphate 13.81
    4-methyl-2-pentanol 7.4
    propionitrile 17.29
    vinylene carbonate 68.86
    1,1,2-trichlorotrifluoroethane 93.77
    DMS 28.19
    cumene 8.14
    2-octanol 6.36
    2-hexanone 14.76
    octyl acetate 11.68
    limonene 10.35
    1,2-dimethoxyethane 28.88
    ethyl orthosilicate 12.81
    tributyl phosphate 12.21
    diacetone alcohol 23.97
    N,N-dimethylaniline 13.32
    acrylonitrile 32.29
    aniline 32.37
    1,3-propanediol 14.54
    bromobenzene 48.28
    dibromomethane 91.46
    1,1,2,2-tetrachloroethane 163.59
    2-methyl-cyclohexyl acetate 18.06
    tetrabutyl urea 17.79
    diisobutyl methanol 7.06
    2-phenylethanol 27.29
    styrene 12.8
    dioctyl adipate 15.86
    dimethyl sulfate 42.13
    ethyl butyrate 16.22
    methyl lactate 26.86
    butyl lactate 23.63
    diethyl carbonate 14.62
    propanediol butyl ether 20.95
    triethyl orthoformate 14.92
    p-tert-butyltoluene 8.39
    methyl 4-tert-butylbenzoate 29.74
    morpholine 35.22
    tert-butylamine 4.26
    n-dodecanol 5.15
    dimethoxymethane 38.48
    ethylene carbonate 51.98
    cyrene 34.79
    2-ethoxyethyl acetate 31.59
    2-ethylhexyl acetate 17.46
    1,2,4-trichlorobenzene 57.11
    4-methylpyridine 48.36
    dibutyl ether 7.56
    2,6-dimethyl-4-heptanol 7.06
    DEF 31.25
    dimethyl isosorbide 56.18
    tetrachloroethylene 112.32
    eugenol 33.88
    triacetin 27.11
    span 80 23.31
    1,4-butanediol 6.01
    1,1-dichloroethane 57.61
    2-methyl-1-pentanol 9.33
    methyl formate 38.12
    2-methyl-1-butanol 9.75
    n-decane 1.23
    butyronitrile 14.81
    3,7-dimethyl-1-octanol 8.55
    1-chlorooctane 5.35
    1-chlorotetradecane 2.84
    n-nonane 0.95
    undecane 0.99
    tert-butylcyclohexane 1.29
    cyclooctane 1.28
    cyclopentanol 13.71
    tetrahydropyran 28.5
    tert-amyl methyl ether 7.12
    2,5,8-trioxanonane 55.3
    1-hexene 3.34
    2-isopropoxyethanol 12.78
    2,2,2-trifluoroethanol 31.41
    methyl butyrate 20.79

    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