Cassythicine

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  • Identifiers

    CAS number
    5890-28-8

    Molecular formula
    C19H19NO4

    SMILES
    CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC(=C(C=C54)OC)O)OCO3

    Safety labels

  • Odor profile

    Fragrance
    Odorless 42.95%
    Phenolic 35.4%
    Spicy 30.85%
    Vanilla 30.6%
    Smoky 25.68%
    Sweet 25.47%
    Animal 24.89%
    Powdery 22.21%
    Burnt 21.94%
    Balsamic 19.77%

     

    Flavor
    Bitter 96.33%
    Bland 22.98%
    Sweet-like 19.98%
    Cedarleaf 19.38%
    Parsley 18.27%
    Very strong 17.88%
    Indole 17.77%
    Cereal 17.74%
    Lovage 17.25%
    Eugenol 17.2%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    7.31 (neutral)

    Molecular weight
    325.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    646°C

    Flash point

    • 233.38 ˚C est.

  • Synonyms

    • Cassythicine
    • 5890-28-8
    • (+)-N-Methylactinodaphnine
    • (12S)-17-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-16-ol
    • C09389
    • CHEMBL464528
    • CHEBI:17
    • orb1684715
    • SCHEMBL30883018
    • SCHEMBL31029807
    • DTXSID20331767
    • NSC785178
    • AKOS032948670
    • NSC-785178
    • CS-0142848
    • H50837
    • Q27105193
    • (7aS)-11-Methoxy-7-methyl-6,7,7a,8-tetrahydro-2H,5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-10-ol
    • 5890-28-8

  • Applications

    Cassythicine (CAS 5890-28-8) is primarily regarded as an intermediate and research reagent in organic synthesis, accessible at laboratory scale and in product development. In industry, it can serve as a precursor for the synthesis of complex compounds and provide a basis for studies of structure, reactivity, and transformations of related ring systems; it is also valued as a tool in research and development of organic materials and analytical chemistry, and may be used as an analytical reference standard or a substrate for methods involving natural products and synthetic chemistry. Other applications depend on local regulations and formulation limits, and are typically limited to research and development or exploratory testing.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.08
    methanol 6.82
    isopropanol 3.87
    water 0.15
    ethyl acetate 12.09
    n-propanol 4.6
    acetone 11.6
    n-butanol 5.35
    acetonitrile 6.47
    DMF 33.12
    toluene 1.79
    isobutanol 3.92
    1,4-dioxane 12.65
    methyl acetate 10.81
    THF 14.24
    2-butanone 10.21
    n-pentanol 3.78
    sec-butanol 2.35
    n-hexane 0.06
    ethylene glycol 7.66
    NMP 20.28
    cyclohexane 0.23
    DMSO 37.63
    n-butyl acetate 14.75
    n-octanol 2.93
    chloroform 35.14
    n-propyl acetate 12.81
    acetic acid 39.72
    dichloromethane 28.84
    cyclohexanone 20.64
    propylene glycol 2.8
    isopropyl acetate 10.41
    DMAc 45.23
    2-ethoxyethanol 22.91
    isopentanol 7.42
    n-heptane 0.16
    ethyl formate 15.21
    1,2-dichloroethane 16.7
    n-hexanol 5.78
    2-methoxyethanol 35.48
    isobutyl acetate 10.51
    tetrachloromethane 5.6
    n-pentyl acetate 12.89
    transcutol 56.22
    n-heptanol 5.57
    ethylbenzene 1.28
    MIBK 9.45
    2-propoxyethanol 33.5
    tert-butanol 5.47
    MTBE 2.28
    2-butoxyethanol 25.73
    propionic acid 11.66
    o-xylene 1.97
    formic acid 30.98
    diethyl ether 3.13
    m-xylene 2.03
    p-xylene 2.1
    chlorobenzene 5.27
    dimethyl carbonate 17.04
    n-octane 0.13
    formamide 39.82
    cyclopentanone 17.68
    2-pentanone 9.4
    anisole 4.78
    cyclopentyl methyl ether 4.81
    gamma-butyrolactone 25.62
    1-methoxy-2-propanol 20.47
    pyridine 12.25
    3-pentanone 6.93
    furfural 40.5
    n-dodecane 0.17
    diethylene glycol 47.24
    diisopropyl ether 1.43
    tert-amyl alcohol 3.58
    acetylacetone 17.79
    n-hexadecane 0.2
    acetophenone 11.76
    methyl propionate 11.25
    isopentyl acetate 15.26
    trichloroethylene 41.59
    n-nonanol 3.75
    cyclohexanol 4.68
    benzyl alcohol 9.98
    2-ethylhexanol 4.64
    isooctanol 5.58
    dipropyl ether 3.35
    1,2-dichlorobenzene 8.63
    ethyl lactate 14.27
    propylene carbonate 21.63
    n-methylformamide 21.13
    2-pentanol 2.63
    n-pentane 0.1
    1-propoxy-2-propanol 18.52
    1-methoxy-2-propyl acetate 25.46
    2-(2-methoxypropoxy) propanol 22.5
    mesitylene 1.55
    ε-caprolactone 21.86
    p-cymene 2.94
    epichlorohydrin 29.67
    1,1,1-trichloroethane 13.0
    2-aminoethanol 7.03
    morpholine-4-carbaldehyde 45.15
    sulfolane 34.85
    2,2,4-trimethylpentane 0.12
    2-methyltetrahydrofuran 5.24
    n-hexyl acetate 9.83
    isooctane 0.11
    2-(2-butoxyethoxy)ethanol 28.48
    sec-butyl acetate 8.54
    tert-butyl acetate 10.92
    decalin 0.22
    glycerin 18.0
    diglyme 52.11
    acrylic acid 18.2
    isopropyl myristate 5.26
    n-butyric acid 20.84
    acetyl acetate 15.47
    di(2-ethylhexyl) phthalate 9.85
    ethyl propionate 9.92
    nitromethane 52.39
    1,2-diethoxyethane 13.26
    benzonitrile 11.84
    trioctyl phosphate 7.0
    1-bromopropane 3.99
    gamma-valerolactone 47.33
    n-decanol 2.88
    triethyl phosphate 11.72
    4-methyl-2-pentanol 3.49
    propionitrile 7.31
    vinylene carbonate 29.77
    1,1,2-trichlorotrifluoroethane 64.42
    DMS 16.9
    cumene 1.48
    2-octanol 2.67
    2-hexanone 8.49
    octyl acetate 6.82
    limonene 2.92
    1,2-dimethoxyethane 27.81
    ethyl orthosilicate 10.01
    tributyl phosphate 8.08
    diacetone alcohol 18.08
    N,N-dimethylaniline 4.6
    acrylonitrile 14.07
    aniline 5.81
    1,3-propanediol 15.93
    bromobenzene 4.55
    dibromomethane 12.96
    1,1,2,2-tetrachloroethane 29.74
    2-methyl-cyclohexyl acetate 12.64
    tetrabutyl urea 10.5
    diisobutyl methanol 3.28
    2-phenylethanol 14.21
    styrene 1.5
    dioctyl adipate 9.75
    dimethyl sulfate 28.28
    ethyl butyrate 11.84
    methyl lactate 17.36
    butyl lactate 15.93
    diethyl carbonate 12.83
    propanediol butyl ether 15.08
    triethyl orthoformate 11.7
    p-tert-butyltoluene 2.49
    methyl 4-tert-butylbenzoate 17.98
    morpholine 14.9
    tert-butylamine 2.02
    n-dodecanol 2.22
    dimethoxymethane 24.66
    ethylene carbonate 26.17
    cyrene 24.79
    2-ethoxyethyl acetate 25.26
    2-ethylhexyl acetate 11.92
    1,2,4-trichlorobenzene 11.96
    4-methylpyridine 9.53
    dibutyl ether 3.01
    2,6-dimethyl-4-heptanol 3.28
    DEF 15.86
    dimethyl isosorbide 32.46
    tetrachloroethylene 24.39
    eugenol 21.11
    triacetin 18.68
    span 80 14.72
    1,4-butanediol 6.55
    1,1-dichloroethane 9.45
    2-methyl-1-pentanol 4.79
    methyl formate 19.29
    2-methyl-1-butanol 4.56
    n-decane 0.25
    butyronitrile 7.0
    3,7-dimethyl-1-octanol 4.06
    1-chlorooctane 1.37
    1-chlorotetradecane 0.77
    n-nonane 0.17
    undecane 0.2
    tert-butylcyclohexane 0.17
    cyclooctane 0.11
    cyclopentanol 3.98
    tetrahydropyran 5.76
    tert-amyl methyl ether 2.25
    2,5,8-trioxanonane 38.53
    1-hexene 0.41
    2-isopropoxyethanol 15.94
    2,2,2-trifluoroethanol 31.57
    methyl butyrate 14.02

    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