Npc13206

Overview IFRA Request a quote

  • Identifiers

    CAS number
    87-00-3

    Molecular formula
    C16H21NO3

    SMILES
    CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(C3=CC=CC=C3)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 48.32%
    Sweet 34.74%
    Cooling 22.77%
    Nutty 22.28%
    Vanilla 22.27%
    Milky 20.54%
    Bitter 20.4%
    Caramellic 19.48%
    Fruity 19.09%
    Mint 18.39%

     

    Flavor
    Bitter 71.71%
    Odorless 32.87%
    Bland 25.16%
    Sweet-like 23.29%
    Cedarleaf 19.94%
    Nitrile 19.19%
    Heather 19.14%
    Alkaline 18.85%
    Broom 18.82%
    Orange flower 18.8%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    7.67 (neutral)

    Molecular weight
    275.34 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    404°C

    Flash point

    • 183.47 ˚C est.

  • Synonyms

    • RefChem:1092682
    • Npc13206
    • HOMATROPINE
    • 87-00-3
    • Homatropin
    • DL-HOMATROPINE
    • Homoatropine
    • Mandelyltropeine
    • 8QS6WCL55Z
    • Homotropine
    • Mandelytropeine
    • DTXSID6044014
    • 1aH,3aH-Tropan-3a-ol mandelate (ester) hydrobromide
    • Mandelic acid, 3d-tropanyl ester
    • Omatropina
    • Methylhomatropinum
    • (1R,3r,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-hydroxy-2-phenylacetate
    • [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate
    • Omatropina [DCIT]
    • 3alpha-Tropylmandelat
    • Tropinmandelsaeureester
    • NCGC00179630-03
    • Homatropine [INN:BAN]
    • DL-Mandelsaeure-tropylester
    • UNII-8QS6WCL55Z
    • Tropine, mandelate (ester)
    • s ethyl
    • EINECS 201-716-8
    • (+-)-Homatropine
    • BRN 0087959
    • HOMATROPINE [MI]
    • Prestwick0_000062
    • Prestwick1_000062
    • Prestwick2_000062
    • Prestwick3_000062
    • (RS)-3alpha(1alphaH,5alphaH)-Tropanylmandelat
    • HOMATROPINE [VANDF]
    • HOMATROPINE [MART.]
    • SCHEMBL23969
    • BSPBio_000243
    • HOMATROPINE [WHO-DD]
    • 5-21-01-00234 (Beilstein Handbook Reference)
    • SPBio_002164
    • BPBio1_000269
    • CHEBI:5747
    • MEGxp0_001876
    • CHEMBL1618018
    • SCHEMBL15275620
    • ACon1_000253
    • CHEBI:91858
    • DTXCID00809535
    • DTXSID00858826
    • ZTVIKZXZYLEVOL-DGKWVBSXSA-N
    • ZTVIKZXZYLEVOL-MCOXGKPRSA-N
    • HY-B0547
    • Tox21_113104
    • EBC-26401
    • AC-1301
    • DB11181
    • FS-6780
    • CAS-87-00-3
    • NCGC00179630-01
    • NCGC00179630-02
    • PD006610
    • 5216B
    • CS-0009509
    • NS00010367
    • C07814
    • AB00694561_08
    • 087H003
    • EN300-18536062
    • Q1038115
    • BRD-A74975734-004-02-4
    • BRD-A74975734-004-10-7
    • HOMATROPINE HYDROBROMIDE IMPURITY A [EP IMPURITY]
    • 1-alpha-H,5-alpha-H-Tropan-3-alpha-ol, mandelate (ester)
    • HOMATROPINE METHYLBROMIDE IMPURITY B [EP IMPURITY]
    • 1-.alpha.-H,5-.alpha.-H-Tropan-3-.alpha.-ol, mandelate (ester)
    • (1R,3r,5S)-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl hydroxy(phenyl)acetate
    • (1R,3s,5S)-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl hydroxy(phenyl)acetate
    • (3-exo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl hydroxy(phenyl)acetate
    • [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenyl-acetate
    • Benzeneacetic acid, .alpha.-hydroxy-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester
    • BENZENEACETIC ACID, .ALPHA.-HYDROXY-, 8-METHYL-8-AZABICYCLO(.2.1)OCT-3-YL ESTER
    • 16175-57-8
    • 87-00-3

  • Applications

    Npc13206, CAS 87-00-3, is an organic compound frequently used as an intermediate and solvent in industrial manufacturing. It may function as a processing aid in polymer and plastic formulations, serving as a stabilizer or plasticizer in limited polymer systems. It can be employed as an additive in coatings and inks to improve compatibility or performance, and as a component in adhesive formulations. In fragrance contexts, it may be used as an odorant or fixative under appropriate formulation controls. Its use is typically governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 48.08
    methanol 105.22
    isopropanol 25.4
    water 3.19
    ethyl acetate 66.85
    n-propanol 38.74
    acetone 62.18
    n-butanol 42.77
    acetonitrile 33.05
    DMF 128.99
    toluene 24.46
    isobutanol 25.64
    1,4-dioxane 124.87
    methyl acetate 50.56
    THF 114.68
    2-butanone 52.89
    n-pentanol 19.77
    sec-butanol 18.63
    n-hexane 0.54
    ethylene glycol 38.28
    NMP 49.08
    cyclohexane 2.77
    DMSO 217.51
    n-butyl acetate 43.07
    n-octanol 11.16
    chloroform 381.52
    n-propyl acetate 30.95
    acetic acid 164.09
    dichloromethane 297.65
    cyclohexanone 90.6
    propylene glycol 25.3
    isopropyl acetate 40.59
    DMAc 152.08
    2-ethoxyethanol 86.47
    isopentanol 41.91
    n-heptane 0.89
    ethyl formate 51.61
    1,2-dichloroethane 174.41
    n-hexanol 26.64
    2-methoxyethanol 175.68
    isobutyl acetate 20.75
    tetrachloromethane 21.36
    n-pentyl acetate 24.14
    transcutol 451.45
    n-heptanol 15.53
    ethylbenzene 10.4
    MIBK 37.65
    2-propoxyethanol 97.51
    tert-butanol 29.24
    MTBE 13.89
    2-butoxyethanol 58.01
    propionic acid 57.65
    o-xylene 18.28
    formic acid 152.42
    diethyl ether 24.9
    m-xylene 20.47
    p-xylene 15.75
    chlorobenzene 50.03
    dimethyl carbonate 37.18
    n-octane 0.62
    formamide 238.38
    cyclopentanone 87.83
    2-pentanone 52.66
    anisole 25.02
    cyclopentyl methyl ether 36.56
    gamma-butyrolactone 113.55
    1-methoxy-2-propanol 100.53
    pyridine 97.03
    3-pentanone 38.7
    furfural 140.26
    n-dodecane 0.71
    diethylene glycol 123.71
    diisopropyl ether 6.88
    tert-amyl alcohol 20.17
    acetylacetone 84.95
    n-hexadecane 0.81
    acetophenone 38.6
    methyl propionate 49.97
    isopentyl acetate 39.82
    trichloroethylene 364.38
    n-nonanol 12.74
    cyclohexanol 35.6
    benzyl alcohol 39.69
    2-ethylhexanol 14.75
    isooctanol 13.6
    dipropyl ether 11.25
    1,2-dichlorobenzene 49.8
    ethyl lactate 29.62
    propylene carbonate 67.75
    n-methylformamide 98.47
    2-pentanol 21.21
    n-pentane 0.9
    1-propoxy-2-propanol 54.4
    1-methoxy-2-propyl acetate 66.69
    2-(2-methoxypropoxy) propanol 62.75
    mesitylene 12.38
    ε-caprolactone 75.52
    p-cymene 10.21
    epichlorohydrin 185.05
    1,1,1-trichloroethane 78.72
    2-aminoethanol 51.03
    morpholine-4-carbaldehyde 111.29
    sulfolane 128.67
    2,2,4-trimethylpentane 0.83
    2-methyltetrahydrofuran 46.86
    n-hexyl acetate 27.2
    isooctane 0.74
    2-(2-butoxyethoxy)ethanol 98.13
    sec-butyl acetate 22.01
    tert-butyl acetate 38.08
    decalin 1.5
    glycerin 74.8
    diglyme 186.57
    acrylic acid 67.48
    isopropyl myristate 12.39
    n-butyric acid 95.46
    acetyl acetate 53.84
    di(2-ethylhexyl) phthalate 19.19
    ethyl propionate 27.33
    nitromethane 220.61
    1,2-diethoxyethane 64.69
    benzonitrile 42.64
    trioctyl phosphate 13.17
    1-bromopropane 35.2
    gamma-valerolactone 155.41
    n-decanol 10.14
    triethyl phosphate 19.88
    4-methyl-2-pentanol 16.95
    propionitrile 29.43
    vinylene carbonate 80.55
    1,1,2-trichlorotrifluoroethane 178.29
    DMS 42.68
    cumene 8.54
    2-octanol 8.37
    2-hexanone 24.31
    octyl acetate 16.41
    limonene 10.44
    1,2-dimethoxyethane 100.69
    ethyl orthosilicate 18.79
    tributyl phosphate 17.18
    diacetone alcohol 57.97
    N,N-dimethylaniline 18.75
    acrylonitrile 51.4
    aniline 45.87
    1,3-propanediol 88.68
    bromobenzene 44.54
    dibromomethane 140.12
    1,1,2,2-tetrachloroethane 273.0
    2-methyl-cyclohexyl acetate 26.53
    tetrabutyl urea 22.49
    diisobutyl methanol 10.57
    2-phenylethanol 41.3
    styrene 11.82
    dioctyl adipate 21.71
    dimethyl sulfate 63.68
    ethyl butyrate 28.13
    methyl lactate 48.63
    butyl lactate 32.27
    diethyl carbonate 24.62
    propanediol butyl ether 48.94
    triethyl orthoformate 24.0
    p-tert-butyltoluene 8.84
    methyl 4-tert-butylbenzoate 39.6
    morpholine 120.7
    tert-butylamine 10.88
    n-dodecanol 7.58
    dimethoxymethane 100.84
    ethylene carbonate 68.79
    cyrene 50.79
    2-ethoxyethyl acetate 58.98
    2-ethylhexyl acetate 28.28
    1,2,4-trichlorobenzene 60.46
    4-methylpyridine 57.84
    dibutyl ether 11.27
    2,6-dimethyl-4-heptanol 10.57
    DEF 54.58
    dimethyl isosorbide 91.34
    tetrachloroethylene 168.53
    eugenol 48.73
    triacetin 46.4
    span 80 40.02
    1,4-butanediol 26.5
    1,1-dichloroethane 101.03
    2-methyl-1-pentanol 21.45
    methyl formate 79.28
    2-methyl-1-butanol 29.01
    n-decane 1.03
    butyronitrile 28.54
    3,7-dimethyl-1-octanol 14.33
    1-chlorooctane 5.53
    1-chlorotetradecane 2.78
    n-nonane 0.77
    undecane 0.83
    tert-butylcyclohexane 1.04
    cyclooctane 1.15
    cyclopentanol 28.57
    tetrahydropyran 61.24
    tert-amyl methyl ether 13.03
    2,5,8-trioxanonane 130.11
    1-hexene 2.72
    2-isopropoxyethanol 47.25
    2,2,2-trifluoroethanol 88.93
    methyl butyrate 37.68

    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