Daechualkaloid A

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  • Identifiers

    CAS number
    80933-73-9

    Molecular formula
    C10H13NO2

    SMILES
    C1CC2N(C1)C3=C(CCC3=O)CO2

    Safety labels

  • Odor profile

    Fragrance
    Nutty 44.57%
    Sweet 36.18%
    Roasted 35.13%
    Popcorn 34.26%
    Burnt 26.73%
    Caramellic 25.89%
    Fishy 23.87%
    Woody 22.32%
    Odorless 20.86%
    Animal 20.11%

     

    Flavor
    Bitter 75.98%
    Roasted 20.81%
    Animal 20.47%
    Cereal 20.15%
    Alkaline 20.06%
    Shrimp 19.74%
    Cedarleaf 18.97%
    Taco 18.62%
    Sweet-like 18.23%
    Very strong 18.11%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.5

    pKa est.
    6.4 (neutral)

    Molecular weight
    179.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    329°C

    Melting point expt.

    • 52 °C

    Flash point

    • 189.25 ˚C est.

  • Synonyms

    • Daechualkaloid A
    • RefChem:1082949
    • maltoxazine
    • SCHEMBL29562138
    • CHEBI:173498
    • MTHASAHNRVFFOM-UHFFFAOYSA-N
    • DTXSID101155459
    • 80933-73-9
    • 8-oxa-1-azatricyclo[7.3.0.02,6]dodec-2(6)-en-3-one
    • 1,2,3,3a,6,7-Hexahydrocyclopenta[d]pyrrolo[2,1-b][1,3]oxazin-8(5H)-one
    • 1,2,3,3a,6,7-Hexahydrocyclopenta[D]pyrrolo[2,1-b][1,3]oxazin-8(5H)-one, 9CI
    • 8-Oxo-1,2,3,3a,5,6,7,8-octahydrocyclopenta[D]pyrrolo[2,1-b][1,3]oxazine
    • 80933-73-9

  • Applications

    Daechualkaloid A (CAS 80933-73-9) is a chemical that may be evaluated in research for several applications, including as a pharmaceutical synthesis intermediate or potential lead compound; as a building block for library development in medicinal chemistry; as a reference standard for analytical method development and quality control; in bioscience research as a candidate for exploratory studies of biological activity; and as a scaffold for advanced materials synthesis in materials science, with all uses subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 52.67
    methanol 127.5
    isopropanol 31.51
    water 16.8
    ethyl acetate 67.4
    n-propanol 36.79
    acetone 93.3
    n-butanol 36.21
    acetonitrile 87.92
    DMF 212.64
    toluene 24.95
    isobutanol 30.36
    1,4-dioxane 97.26
    methyl acetate 72.16
    THF 88.49
    2-butanone 66.57
    n-pentanol 35.26
    sec-butanol 23.51
    n-hexane 0.91
    ethylene glycol 75.88
    NMP 154.08
    cyclohexane 1.14
    DMSO 214.48
    n-butyl acetate 53.81
    n-octanol 26.75
    chloroform 236.77
    n-propyl acetate 58.26
    acetic acid 164.22
    dichloromethane 232.52
    cyclohexanone 95.99
    propylene glycol 33.35
    isopropyl acetate 50.15
    DMAc 171.31
    2-ethoxyethanol 124.66
    isopentanol 39.6
    n-heptane 1.54
    ethyl formate 92.54
    1,2-dichloroethane 111.39
    n-hexanol 33.94
    2-methoxyethanol 181.09
    isobutyl acetate 46.03
    tetrachloromethane 29.8
    n-pentyl acetate 49.07
    transcutol 227.48
    n-heptanol 29.74
    ethylbenzene 19.1
    MIBK 50.89
    2-propoxyethanol 122.95
    tert-butanol 32.75
    MTBE 19.65
    2-butoxyethanol 93.26
    propionic acid 72.33
    o-xylene 22.77
    formic acid 175.06
    diethyl ether 21.91
    m-xylene 27.37
    p-xylene 26.78
    chlorobenzene 73.96
    dimethyl carbonate 57.99
    n-octane 1.39
    formamide 169.28
    cyclopentanone 128.85
    2-pentanone 57.17
    anisole 55.27
    cyclopentyl methyl ether 39.63
    gamma-butyrolactone 183.49
    1-methoxy-2-propanol 104.73
    pyridine 110.45
    3-pentanone 42.11
    furfural 276.16
    n-dodecane 2.48
    diethylene glycol 169.35
    diisopropyl ether 10.26
    tert-amyl alcohol 25.46
    acetylacetone 111.83
    n-hexadecane 2.77
    acetophenone 77.25
    methyl propionate 61.94
    isopentyl acetate 53.92
    trichloroethylene 262.71
    n-nonanol 25.91
    cyclohexanol 27.94
    benzyl alcohol 72.1
    2-ethylhexanol 25.26
    isooctanol 27.32
    dipropyl ether 18.19
    1,2-dichlorobenzene 83.72
    ethyl lactate 68.0
    propylene carbonate 124.73
    n-methylformamide 147.58
    2-pentanol 21.53
    n-pentane 1.09
    1-propoxy-2-propanol 70.74
    1-methoxy-2-propyl acetate 78.79
    2-(2-methoxypropoxy) propanol 83.85
    mesitylene 18.49
    ε-caprolactone 102.33
    p-cymene 19.57
    epichlorohydrin 181.58
    1,1,1-trichloroethane 81.75
    2-aminoethanol 66.47
    morpholine-4-carbaldehyde 230.28
    sulfolane 191.15
    2,2,4-trimethylpentane 1.73
    2-methyltetrahydrofuran 52.18
    n-hexyl acetate 58.09
    isooctane 1.74
    2-(2-butoxyethoxy)ethanol 102.44
    sec-butyl acetate 42.01
    tert-butyl acetate 48.68
    decalin 2.92
    glycerin 105.74
    diglyme 188.16
    acrylic acid 103.86
    isopropyl myristate 28.63
    n-butyric acid 91.82
    acetyl acetate 77.48
    di(2-ethylhexyl) phthalate 43.88
    ethyl propionate 51.86
    nitromethane 243.02
    1,2-diethoxyethane 58.8
    benzonitrile 109.2
    trioctyl phosphate 30.11
    1-bromopropane 32.43
    gamma-valerolactone 221.12
    n-decanol 20.42
    triethyl phosphate 39.17
    4-methyl-2-pentanol 23.11
    propionitrile 57.07
    vinylene carbonate 153.33
    1,1,2-trichlorotrifluoroethane 181.58
    DMS 77.08
    cumene 19.25
    2-octanol 20.62
    2-hexanone 49.24
    octyl acetate 36.08
    limonene 20.14
    1,2-dimethoxyethane 132.09
    ethyl orthosilicate 32.71
    tributyl phosphate 36.45
    diacetone alcohol 67.99
    N,N-dimethylaniline 42.71
    acrylonitrile 109.9
    aniline 48.61
    1,3-propanediol 85.73
    bromobenzene 68.18
    dibromomethane 108.38
    1,1,2,2-tetrachloroethane 156.6
    2-methyl-cyclohexyl acetate 47.31
    tetrabutyl urea 46.56
    diisobutyl methanol 18.89
    2-phenylethanol 64.1
    styrene 22.77
    dioctyl adipate 45.84
    dimethyl sulfate 106.86
    ethyl butyrate 48.94
    methyl lactate 77.54
    butyl lactate 55.61
    diethyl carbonate 45.58
    propanediol butyl ether 80.02
    triethyl orthoformate 38.94
    p-tert-butyltoluene 17.58
    methyl 4-tert-butylbenzoate 73.78
    morpholine 84.93
    tert-butylamine 16.59
    n-dodecanol 16.74
    dimethoxymethane 112.47
    ethylene carbonate 111.24
    cyrene 99.46
    2-ethoxyethyl acetate 79.62
    2-ethylhexyl acetate 42.93
    1,2,4-trichlorobenzene 97.07
    4-methylpyridine 99.75
    dibutyl ether 22.12
    2,6-dimethyl-4-heptanol 18.89
    DEF 78.52
    dimethyl isosorbide 123.08
    tetrachloroethylene 123.0
    eugenol 87.99
    triacetin 80.34
    span 80 62.59
    1,4-butanediol 59.09
    1,1-dichloroethane 78.74
    2-methyl-1-pentanol 38.46
    methyl formate 147.33
    2-methyl-1-butanol 32.6
    n-decane 3.09
    butyronitrile 55.47
    3,7-dimethyl-1-octanol 28.91
    1-chlorooctane 15.89
    1-chlorotetradecane 8.8
    n-nonane 2.33
    undecane 2.72
    tert-butylcyclohexane 3.03
    cyclooctane 0.88
    cyclopentanol 34.23
    tetrahydropyran 35.83
    tert-amyl methyl ether 19.0
    2,5,8-trioxanonane 138.08
    1-hexene 5.4
    2-isopropoxyethanol 83.81
    2,2,2-trifluoroethanol 122.66
    methyl butyrate 68.89

    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