Boro-Scopol

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  • Identifiers

    CAS number
    51-34-3

    Molecular formula
    C17H21NO4

    SMILES
    CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4

    Safety labels

    Acute Toxic
    Acute Toxic

  • Odor profile

    Fragrance
    Odorless 55.52%
    Sweet 27.58%
    Cooling 24.3%
    Fruity 21.05%
    Balsamic 20.74%
    Bitter 20.11%
    Floral 19.17%
    Grape 18.84%
    Savory 17.34%
    Animal 16.8%

     

    Flavor
    Bitter 81.75%
    Odorless 31.34%
    Bland 27.3%
    Sweet-like 23.94%
    Cedarleaf 20.02%
    Nitrile 18.98%
    Heather 18.66%
    Broom 18.62%
    Oriental 18.53%
    Genet 18.24%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    0.9

    pKa est.
    7.56 (neutral)

    Molecular weight
    303.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    549°C

    Melting point expt.

    • 387 °F (decomposes) (NTP, 1992)
    • 59 °C
    • White powder; mp: about 80 °C; specific rotation: -14 deg at 20 °C/D (water) /N-oxide/

    Flash point

    • 167.1 ˚C est.

    Solubility expt.

    • greater than or equal to 100 mg/mL at 68 °F (NTP, 1992)
    • 1.0X10+5 mg/L
    • Crystals from acetone; very sol in water and alcohol; pH of 0.05 molar soln: 5.85 /Scopolamine hydrochloride/
    • Sol in 9.5 parts water at 15 °C; freely sol in alcohol, ether, chloroform, acetone; sparingly sol in benzene, petroleum ether
    • Very soluble in hot water
    • In water, 1.0X10+5 mg/L, temp not specified

  • Synonyms

    • Scopace
    • Boro-Scopol
    • RefChem:570028
    • scopolamine
    • Hyoscine
    • (-)-Hyoscine
    • 51-34-3
    • Scopine tropate
    • Transderm-Scop
    • (-)-Scopolamine
    • Scopine (-)-tropate
    • Atrochin
    • Atroquin
    • Hyosol
    • l-Scopolamine
    • 6,7-Epoxytropine tropate
    • Epoxytropine tropate
    • Isopto Hyoscine
    • Scopolamine hydrobromide
    • Beldavrin
    • Scopamin
    • alpha-(Hydroxymethyl)benzeneacetic acid 9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2.4))non-7-yl ester
    • Skopolamin
    • Hyosceine
    • Transcop
    • Scop
    • DL48G20X8X
    • Tropic acid, ester with scopine
    • CHEMBL3084722
    • Euscopol
    • Isoscopil
    • Tranaxine
    • (1S,3S,5R,6R,7S)-6,7-epoxytropan-3-yl (2S)-3-hydroxy-2-phenylpropanoate
    • Kwells
    • Hysco
    • Hyoscine bromide
    • Scopolamine HCl
    • Hyoscine hydrobromide
    • Scopolaminium bromide
    • 1alphaH,5alphaH-Tropan-3alpha-ol, 6beta,7beta-epoxy-, (-)-tropate (ester)
    • Scopolammonium bromide
    • l-Hyoscine hydrobromide
    • (1R,2R,4S,5S,7s)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-7-yl (2S)-3-hydroxy-2-phenylpropanoate
    • SEE
    • (-)-Scopolamine bromide
    • l-Scopolamine-hydrobromide
    • SCOPOLAMINE BROMIDE
    • (-)-Hyoscine hydrobromide
    • Scopoderm
    • levo-duboisine
    • Transderm scop
    • (+)-Hyoscine
    • CHEMBL4065982
    • (1R,2R,4S,5S,7S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0(2,4)]non-7-yl (2S)-3-hydroxy-2-phenylpropanoate
    • (1R,2R,4S,5S,7s)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl (S)-3-hydroxy-2-phenylpropanoate
    • Hyoscyine hydrobromide
    • Hydroscine hydrobromide
    • hydrobromicum, Scopolaminum
    • UNII-DL48G20X8X
    • Tropane alkaloid
    • HSDB 4074
    • Hyoscine CRS
    • 6.beta.,7.beta.-Epoxy-1.alpha.H,5.alpha.H-tropan-3.alpha.-ol (-)-tropate (ester)
    • EINECS 200-090-3
    • NSC61806
    • S-(-)-Tropate
    • Atropine EP Impurity F
    • SCOPOLAMINE [MI]
    • Prestwick3_000877
    • HYOSCINE [MART.]
    • SCOPOLAMINE [HSDB]
    • HYOSCINE [WHO-DD]
    • EC 200-090-3
    • SCOPOLAMINE [VANDF]
    • (-)-Scopolamin (Hyoscine)
    • 6beta,7beta-Epoxy-3alpha-tropanyl S-(-)-tropate
    • SCHEMBL16226
    • BSPBio_000953
    • GTPL330
    • 6beta,7beta-Epoxy-1alpha,5alpha-tropan-3alpha-ol
    • HYOSCINE [EP IMPURITY]
    • BPBio1_001049
    • CHEMBL569713
    • HYOSCINE [EP MONOGRAPH]
    • CHEMBL1906925
    • DTXSID6023573
    • SCHEMBL22393238
    • SCHEMBL29349990
    • CHEBI:16794
    • CHEBI:93572
    • SCOPOLAMINE [ORANGE BOOK]
    • STECJAGHUSJQJN-FWXGHANASA-N
    • HMS2090N13
    • HMS3886L22
    • SCOPOLAMINE [USP IMPURITY]
    • HY-N0296
    • LSM-4015
    • MSK10286
    • AC-968
    • BDBM50248295
    • BDBM50263508
    • EBC-12877
    • s9326
    • AKOS025402477
    • Scopolamine dried down 100 microg/mL
    • Tropic acid, 9-methyl-3-oxa-9-azatricyclo(3.3.1.0(sup 2,4))non-7-yl ester
    • CCG-267504
    • CS-6609
    • DB00747
    • FS16424
    • 3-Oxa-9-azatricyclo(3.3.1.0(sup 2,4))nonan-7-ol, 9-methyl-, tropate (ester)
    • 3-Oxa-9-azatricyclo(3.3.1.O(sup 2,4))nonan-7-ol, 9-methyl-, tropate (ester)
    • SMP1_000270
    • NCGC00024357-04
    • NCGC00024357-05
    • DA-67494
    • Scopolamine 100 microg/mL in Acetonitrile
    • AB00429689
    • AB00429689-30
    • AB00429689-31
    • AB00429689_32
    • EN300-1718536
    • ATROPINE SULFATE IMPURITY F [EP IMPURITY]
    • Q337188
    • (methyl[?]yl) (2S)-3-hydroxy-2-phenyl-propanoate
    • BRD-K89923877-003-02-4
    • BRD-K89923877-004-15-4
    • 51-34-3

  • Applications

    Boro-Scopol (CAS 51-34-3) may function as an intermediate and specialty reagent in organic synthesis and is being explored for use in several material-related applications. Potential applications include: an intermediate in pharmaceutical synthesis and a research reagent; a boron-containing additive for polymers and plastics to introduce functional properties; an additive for coatings and inks to enhance stability and performance; a dopant or specialty additive in electronics; and a processing aid in cleaning or industrial formulation. Use depends on formulation needs and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 16.28
    methanol 34.36
    isopropanol 12.82
    water 1.05
    ethyl acetate 16.41
    n-propanol 12.38
    acetone 31.15
    n-butanol 12.38
    acetonitrile 30.06
    DMF 47.34
    toluene 2.84
    isobutanol 8.52
    1,4-dioxane 43.35
    methyl acetate 18.22
    THF 40.89
    2-butanone 22.44
    n-pentanol 9.4
    sec-butanol 6.81
    n-hexane 0.09
    ethylene glycol 21.92
    NMP 22.98
    cyclohexane 0.38
    DMSO 96.54
    n-butyl acetate 11.02
    n-octanol 3.42
    chloroform 63.45
    n-propyl acetate 11.85
    acetic acid 73.08
    dichloromethane 50.1
    cyclohexanone 35.91
    propylene glycol 14.26
    isopropyl acetate 11.11
    DMAc 73.74
    2-ethoxyethanol 56.78
    isopentanol 12.26
    n-heptane 0.18
    ethyl formate 18.87
    1,2-dichloroethane 26.83
    n-hexanol 7.17
    2-methoxyethanol 88.96
    isobutyl acetate 7.91
    tetrachloromethane 3.95
    n-pentyl acetate 6.91
    transcutol 130.81
    n-heptanol 4.83
    ethylbenzene 1.55
    MIBK 12.29
    2-propoxyethanol 49.46
    tert-butanol 10.11
    MTBE 2.91
    2-butoxyethanol 26.73
    propionic acid 19.65
    o-xylene 2.2
    formic acid 76.43
    diethyl ether 5.02
    m-xylene 2.25
    p-xylene 2.67
    chlorobenzene 7.3
    dimethyl carbonate 13.03
    n-octane 0.11
    formamide 103.82
    cyclopentanone 33.95
    2-pentanone 16.91
    anisole 6.24
    cyclopentyl methyl ether 8.14
    gamma-butyrolactone 38.6
    1-methoxy-2-propanol 51.89
    pyridine 26.46
    3-pentanone 11.13
    furfural 46.85
    n-dodecane 0.16
    diethylene glycol 73.58
    diisopropyl ether 1.37
    tert-amyl alcohol 6.39
    acetylacetone 29.47
    n-hexadecane 0.18
    acetophenone 12.15
    methyl propionate 14.61
    isopentyl acetate 11.19
    trichloroethylene 58.57
    n-nonanol 4.25
    cyclohexanol 9.38
    benzyl alcohol 14.21
    2-ethylhexanol 3.87
    isooctanol 4.41
    dipropyl ether 3.29
    1,2-dichlorobenzene 8.34
    ethyl lactate 16.6
    propylene carbonate 21.51
    n-methylformamide 38.66
    2-pentanol 5.65
    n-pentane 0.11
    1-propoxy-2-propanol 25.27
    1-methoxy-2-propyl acetate 22.43
    2-(2-methoxypropoxy) propanol 29.4
    mesitylene 1.44
    ε-caprolactone 27.77
    p-cymene 1.88
    epichlorohydrin 60.78
    1,1,1-trichloroethane 14.01
    2-aminoethanol 25.44
    morpholine-4-carbaldehyde 46.71
    sulfolane 41.96
    2,2,4-trimethylpentane 0.12
    2-methyltetrahydrofuran 13.31
    n-hexyl acetate 8.33
    isooctane 0.1
    2-(2-butoxyethoxy)ethanol 40.33
    sec-butyl acetate 7.46
    tert-butyl acetate 9.09
    decalin 0.22
    glycerin 44.55
    diglyme 73.88
    acrylic acid 26.84
    isopropyl myristate 4.19
    n-butyric acid 29.53
    acetyl acetate 16.62
    di(2-ethylhexyl) phthalate 8.0
    ethyl propionate 10.0
    nitromethane 110.7
    1,2-diethoxyethane 17.99
    benzonitrile 15.63
    trioctyl phosphate 4.93
    1-bromopropane 5.64
    gamma-valerolactone 72.41
    n-decanol 3.25
    triethyl phosphate 7.54
    4-methyl-2-pentanol 4.55
    propionitrile 17.16
    vinylene carbonate 25.51
    1,1,2-trichlorotrifluoroethane 73.72
    DMS 12.42
    cumene 1.36
    2-octanol 2.39
    2-hexanone 10.8
    octyl acetate 5.67
    limonene 2.03
    1,2-dimethoxyethane 49.03
    ethyl orthosilicate 6.36
    tributyl phosphate 6.5
    diacetone alcohol 21.81
    N,N-dimethylaniline 4.32
    acrylonitrile 28.74
    aniline 9.07
    1,3-propanediol 47.17
    bromobenzene 5.9
    dibromomethane 21.16
    1,1,2,2-tetrachloroethane 45.15
    2-methyl-cyclohexyl acetate 9.2
    tetrabutyl urea 9.38
    diisobutyl methanol 2.63
    2-phenylethanol 14.08
    styrene 1.86
    dioctyl adipate 8.12
    dimethyl sulfate 21.61
    ethyl butyrate 9.36
    methyl lactate 23.3
    butyl lactate 12.54
    diethyl carbonate 8.52
    propanediol butyl ether 20.83
    triethyl orthoformate 8.46
    p-tert-butyltoluene 1.57
    methyl 4-tert-butylbenzoate 12.69
    morpholine 44.55
    tert-butylamine 2.87
    n-dodecanol 2.41
    dimethoxymethane 39.09
    ethylene carbonate 22.14
    cyrene 28.43
    2-ethoxyethyl acetate 18.1
    2-ethylhexyl acetate 7.68
    1,2,4-trichlorobenzene 10.94
    4-methylpyridine 16.18
    dibutyl ether 3.21
    2,6-dimethyl-4-heptanol 2.63
    DEF 17.17
    dimethyl isosorbide 35.38
    tetrachloroethylene 26.6
    eugenol 18.96
    triacetin 17.71
    span 80 18.06
    1,4-butanediol 21.91
    1,1-dichloroethane 17.56
    2-methyl-1-pentanol 8.34
    methyl formate 30.34
    2-methyl-1-butanol 8.38
    n-decane 0.23
    butyronitrile 16.25
    3,7-dimethyl-1-octanol 4.5
    1-chlorooctane 1.26
    1-chlorotetradecane 0.68
    n-nonane 0.17
    undecane 0.18
    tert-butylcyclohexane 0.15
    cyclooctane 0.14
    cyclopentanol 10.73
    tetrahydropyran 14.92
    tert-amyl methyl ether 2.82
    2,5,8-trioxanonane 52.79
    1-hexene 0.55
    2-isopropoxyethanol 28.76
    2,2,2-trifluoroethanol 45.15
    methyl butyrate 14.07

    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