Erysopine

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  • Identifiers

    CAS number
    545-68-6

    Molecular formula
    C17H19NO3

    SMILES
    CO[C@@H]1C[C@@]23C(=CCN2CCC4=CC(=C(C=C34)O)O)C=C1

    Safety labels

  • Odor profile

    Fragrance
    Odorless 57.66%
    Spicy 26.66%
    Phenolic 22.88%
    Vanilla 22.2%
    Burnt 21.93%
    Savory 21.86%
    Smoky 19.96%
    Meaty 17.89%
    Animal 17.28%
    Roasted 16.1%

     

    Flavor
    Bitter 91.55%
    Sweet-like 20.76%
    Cedarleaf 20.12%
    Alkaline 19.66%
    Cereal 19.35%
    Very strong 19.0%
    Indole 18.85%
    Shrimp 18.76%
    Lovage 18.7%
    Bland 18.57%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    8.54 (weak base)

    Molecular weight
    285.34 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    455°C

    Flash point

    • 225.22 ˚C est.

  • Synonyms

    • Erysopine
    • RefChem:921142
    • 545-68-6
    • (2R,13bS)-2-methoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinoline-11,12-diol
    • 545-68-6

  • Applications

    Erysopine, CAS 545-68-6, is primarily used as an intermediate in organic synthesis, providing a versatile building block for nitrogen-containing compounds; it is commonly evaluated as a precursor for pharmaceutical and agrochemical intermediates, enabling routes to heterocycles and functionalized amines; in process development and formulation work it may function as a solvent or co-solvent in laboratory-scale operations; it can also serve as a starting material for derivatization to specialty chemicals and materials in research settings.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4.22
    methanol 12.1
    isopropanol 3.84
    water 0.29
    ethyl acetate 10.46
    n-propanol 4.48
    acetone 10.46
    n-butanol 5.7
    acetonitrile 5.49
    DMF 43.68
    toluene 5.87
    isobutanol 3.7
    1,4-dioxane 25.01
    methyl acetate 8.64
    THF 26.92
    2-butanone 9.17
    n-pentanol 3.7
    sec-butanol 1.61
    n-hexane 0.05
    ethylene glycol 9.55
    NMP 20.74
    cyclohexane 0.41
    DMSO 41.74
    n-butyl acetate 11.47
    n-octanol 4.17
    chloroform 23.61
    n-propyl acetate 9.37
    acetic acid 26.05
    dichloromethane 17.86
    cyclohexanone 26.67
    propylene glycol 3.5
    isopropyl acetate 10.1
    DMAc 51.77
    2-ethoxyethanol 21.72
    isopentanol 7.71
    n-heptane 0.23
    ethyl formate 12.99
    1,2-dichloroethane 12.57
    n-hexanol 6.59
    2-methoxyethanol 42.33
    isobutyl acetate 9.48
    tetrachloromethane 4.12
    n-pentyl acetate 12.64
    transcutol 53.82
    n-heptanol 7.44
    ethylbenzene 2.61
    MIBK 10.81
    2-propoxyethanol 36.13
    tert-butanol 5.66
    MTBE 1.85
    2-butoxyethanol 26.3
    propionic acid 7.83
    o-xylene 4.78
    formic acid 29.7
    diethyl ether 2.78
    m-xylene 5.13
    p-xylene 4.12
    chlorobenzene 8.82
    dimethyl carbonate 17.41
    n-octane 0.19
    formamide 40.56
    cyclopentanone 25.2
    2-pentanone 10.53
    anisole 8.23
    cyclopentyl methyl ether 8.64
    gamma-butyrolactone 29.5
    1-methoxy-2-propanol 24.91
    pyridine 24.99
    3-pentanone 8.3
    furfural 48.12
    n-dodecane 0.25
    diethylene glycol 49.82
    diisopropyl ether 1.5
    tert-amyl alcohol 2.3
    acetylacetone 23.13
    n-hexadecane 0.3
    acetophenone 15.09
    methyl propionate 10.88
    isopentyl acetate 13.35
    trichloroethylene 35.44
    n-nonanol 5.36
    cyclohexanol 6.03
    benzyl alcohol 13.84
    2-ethylhexanol 4.94
    isooctanol 6.88
    dipropyl ether 3.81
    1,2-dichlorobenzene 10.52
    ethyl lactate 11.6
    propylene carbonate 19.0
    n-methylformamide 22.43
    2-pentanol 2.3
    n-pentane 0.09
    1-propoxy-2-propanol 18.46
    1-methoxy-2-propyl acetate 22.09
    2-(2-methoxypropoxy) propanol 22.34
    mesitylene 3.43
    ε-caprolactone 21.51
    p-cymene 3.96
    epichlorohydrin 32.59
    1,1,1-trichloroethane 9.16
    2-aminoethanol 9.22
    morpholine-4-carbaldehyde 50.02
    sulfolane 38.67
    2,2,4-trimethylpentane 0.12
    2-methyltetrahydrofuran 7.01
    n-hexyl acetate 11.47
    isooctane 0.14
    2-(2-butoxyethoxy)ethanol 30.12
    sec-butyl acetate 7.18
    tert-butyl acetate 10.87
    decalin 0.34
    glycerin 19.44
    diglyme 53.86
    acrylic acid 12.78
    isopropyl myristate 6.35
    n-butyric acid 16.53
    acetyl acetate 16.21
    di(2-ethylhexyl) phthalate 10.35
    ethyl propionate 8.72
    nitromethane 41.69
    1,2-diethoxyethane 13.84
    benzonitrile 16.97
    trioctyl phosphate 7.67
    1-bromopropane 2.79
    gamma-valerolactone 58.36
    n-decanol 4.15
    triethyl phosphate 9.65
    4-methyl-2-pentanol 3.73
    propionitrile 7.78
    vinylene carbonate 27.98
    1,1,2-trichlorotrifluoroethane 48.91
    DMS 14.71
    cumene 2.39
    2-octanol 3.52
    2-hexanone 7.75
    octyl acetate 7.92
    limonene 3.78
    1,2-dimethoxyethane 33.49
    ethyl orthosilicate 9.02
    tributyl phosphate 7.58
    diacetone alcohol 17.23
    N,N-dimethylaniline 7.12
    acrylonitrile 15.32
    aniline 12.71
    1,3-propanediol 18.48
    bromobenzene 7.23
    dibromomethane 7.79
    1,1,2,2-tetrachloroethane 25.53
    2-methyl-cyclohexyl acetate 12.69
    tetrabutyl urea 11.34
    diisobutyl methanol 3.85
    2-phenylethanol 17.84
    styrene 2.81
    dioctyl adipate 10.97
    dimethyl sulfate 26.65
    ethyl butyrate 9.82
    methyl lactate 16.33
    butyl lactate 13.72
    diethyl carbonate 9.96
    propanediol butyl ether 16.09
    triethyl orthoformate 10.98
    p-tert-butyltoluene 3.63
    methyl 4-tert-butylbenzoate 18.55
    morpholine 22.54
    tert-butylamine 1.94
    n-dodecanol 3.21
    dimethoxymethane 36.42
    ethylene carbonate 24.28
    cyrene 25.51
    2-ethoxyethyl acetate 22.23
    2-ethylhexyl acetate 9.87
    1,2,4-trichlorobenzene 14.61
    4-methylpyridine 18.68
    dibutyl ether 3.71
    2,6-dimethyl-4-heptanol 3.85
    DEF 15.9
    dimethyl isosorbide 34.54
    tetrachloroethylene 22.34
    eugenol 23.43
    triacetin 16.79
    span 80 15.55
    1,4-butanediol 6.47
    1,1-dichloroethane 6.75
    2-methyl-1-pentanol 4.49
    methyl formate 21.24
    2-methyl-1-butanol 3.92
    n-decane 0.37
    butyronitrile 7.04
    3,7-dimethyl-1-octanol 4.97
    1-chlorooctane 1.83
    1-chlorotetradecane 1.02
    n-nonane 0.25
    undecane 0.3
    tert-butylcyclohexane 0.24
    cyclooctane 0.21
    cyclopentanol 5.17
    tetrahydropyran 10.14
    tert-amyl methyl ether 1.92
    2,5,8-trioxanonane 41.98
    1-hexene 0.3
    2-isopropoxyethanol 14.11
    2,2,2-trifluoroethanol 16.45
    methyl butyrate 11.4

    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