Daphniphylline

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  • Identifiers

    CAS number
    15007-67-7

    Molecular formula
    C32H49NO5

    SMILES
    CC(C)C1CCC2(C3CCC45CCCC4C2(C1N5C3)CC(C(=O)C6(COC7(CCC6O7)C)C)OC(=O)C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 59.78%
    Amber 34.47%
    Odorless 33.63%
    Cedar 28.75%
    Fresh 26.59%
    Sandalwood 26.45%
    Vetiver 25.97%
    Dry 24.85%
    Cooling 24.55%
    Balsamic 23.07%

     

    Flavor
    Bitter 68.71%
    Cedarleaf 22.55%
    Bland 21.82%
    Sweet-like 21.64%
    Sandalwood 20.42%
    Heather 20.18%
    Odorless 20.16%
    Ripe apricot 20.15%
    Broom 20.04%
    Patchouli 19.88%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.4

    pKa est.
    9.29 (weak base)

    Molecular weight
    527.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    527°C

    Flash point

    • 197.57 ˚C est.

  • Synonyms

    • Daphniphylline
    • 15007-67-7
    • [(2S)-1-[(1R,4R,5S)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl]-3-[(1S,2R,3S,7R,10S,13S,14R)-1-methyl-14-propan-2-yl-12-azapentacyclo[8.6.0.02,13.03,7.07,12]hexadecan-2-yl]-1-oxopropan-2-yl] acetate
    • [1-(1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl)-3-(1-methyl-14-propan-2-yl-12-azapentacyclo[8.6.0.02,13.03,7.07,12]hexadecan-2-yl)-1-oxopropan-2-yl] acetate
    • Daphniphyllamine
    • 15007-67-7

  • Applications

    Daphniphylline (CAS 15007-67-7) is a complex natural product alkaloid primarily of interest in synthetic chemistry and medicinal chemistry research. Real-world applications include: (1) serving as a lead scaffold and basis for structure–activity relationship (SAR) studies in drug research; (2) acting as a challenging substrate or test case for new organic-synthesis methods and strategies to build polycyclic frameworks; (3) use in analytical workflows and structural elucidation as a natural-product reference for isolation and method development; (4) functioning as a precursor or reference material for the synthesis of related polycyclic alkaloids in academic and process-development settings; (5) used as a research-oriented example for methodology development in academia.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 97.38
    methanol 104.35
    isopropanol 68.5
    water 2.27
    ethyl acetate 246.68
    n-propanol 122.5
    acetone 205.84
    n-butanol 105.43
    acetonitrile 188.19
    DMF 461.51
    toluene 87.53
    isobutanol 71.66
    1,4-dioxane 221.75
    methyl acetate 216.45
    THF 342.88
    2-butanone 211.42
    n-pentanol 67.49
    sec-butanol 58.85
    n-hexane 1.7
    ethylene glycol 43.95
    NMP 638.8
    cyclohexane 4.09
    DMSO 252.88
    n-butyl acetate 96.31
    n-octanol 19.05
    chloroform 1074.56
    n-propyl acetate 111.76
    acetic acid 552.99
    dichloromethane 717.69
    cyclohexanone 314.76
    propylene glycol 51.9
    isopropyl acetate 141.55
    DMAc 506.77
    2-ethoxyethanol 177.47
    isopentanol 65.63
    n-heptane 1.28
    ethyl formate 183.26
    1,2-dichloroethane 301.88
    n-hexanol 49.17
    2-methoxyethanol 289.23
    isobutyl acetate 67.82
    tetrachloromethane 100.82
    n-pentyl acetate 85.97
    transcutol 214.07
    n-heptanol 32.36
    ethylbenzene 26.89
    MIBK 90.48
    2-propoxyethanol 213.52
    tert-butanol 38.11
    MTBE 33.0
    2-butoxyethanol 142.64
    propionic acid 230.44
    o-xylene 40.19
    formic acid 270.93
    diethyl ether 70.24
    m-xylene 48.96
    p-xylene 34.06
    chlorobenzene 204.52
    dimethyl carbonate 224.68
    n-octane 0.5
    formamide 319.21
    cyclopentanone 424.13
    2-pentanone 180.8
    anisole 83.8
    cyclopentyl methyl ether 126.61
    gamma-butyrolactone 667.1
    1-methoxy-2-propanol 221.45
    pyridine 345.94
    3-pentanone 145.13
    furfural 611.42
    n-dodecane 0.5
    diethylene glycol 155.9
    diisopropyl ether 15.12
    tert-amyl alcohol 33.84
    acetylacetone 259.84
    n-hexadecane 0.61
    acetophenone 133.04
    methyl propionate 251.28
    isopentyl acetate 82.05
    trichloroethylene 1008.32
    n-nonanol 21.46
    cyclohexanol 76.72
    benzyl alcohol 113.3
    2-ethylhexanol 22.79
    isooctanol 23.25
    dipropyl ether 25.87
    1,2-dichlorobenzene 203.57
    ethyl lactate 96.87
    propylene carbonate 373.61
    n-methylformamide 346.91
    2-pentanol 47.14
    n-pentane 2.48
    1-propoxy-2-propanol 107.26
    1-methoxy-2-propyl acetate 170.76
    2-(2-methoxypropoxy) propanol 95.33
    mesitylene 20.02
    ε-caprolactone 395.32
    p-cymene 14.83
    epichlorohydrin 669.5
    1,1,1-trichloroethane 289.35
    2-aminoethanol 97.53
    morpholine-4-carbaldehyde 590.15
    sulfolane 533.59
    2,2,4-trimethylpentane 1.42
    2-methyltetrahydrofuran 169.49
    n-hexyl acetate 84.62
    isooctane 0.93
    2-(2-butoxyethoxy)ethanol 120.65
    sec-butyl acetate 72.1
    tert-butyl acetate 92.42
    decalin 2.47
    glycerin 123.33
    diglyme 236.12
    acrylic acid 295.25
    isopropyl myristate 23.33
    n-butyric acid 351.53
    acetyl acetate 283.47
    di(2-ethylhexyl) phthalate 49.88
    ethyl propionate 112.6
    nitromethane 859.24
    1,2-diethoxyethane 55.55
    benzonitrile 150.26
    trioctyl phosphate 28.63
    1-bromopropane 106.39
    gamma-valerolactone 851.47
    n-decanol 12.88
    triethyl phosphate 48.34
    4-methyl-2-pentanol 25.26
    propionitrile 151.45
    vinylene carbonate 480.96
    1,1,2-trichlorotrifluoroethane 585.68
    DMS 125.55
    cumene 16.2
    2-octanol 13.56
    2-hexanone 81.84
    octyl acetate 39.16
    limonene 16.87
    1,2-dimethoxyethane 168.77
    ethyl orthosilicate 39.15
    tributyl phosphate 33.93
    diacetone alcohol 115.24
    N,N-dimethylaniline 48.13
    acrylonitrile 250.38
    aniline 149.89
    1,3-propanediol 145.85
    bromobenzene 203.48
    dibromomethane 370.43
    1,1,2,2-tetrachloroethane 608.07
    2-methyl-cyclohexyl acetate 65.04
    tetrabutyl urea 41.84
    diisobutyl methanol 10.13
    2-phenylethanol 105.43
    styrene 36.74
    dioctyl adipate 50.43
    dimethyl sulfate 351.63
    ethyl butyrate 77.34
    methyl lactate 191.1
    butyl lactate 85.75
    diethyl carbonate 65.5
    propanediol butyl ether 84.14
    triethyl orthoformate 53.09
    p-tert-butyltoluene 11.88
    methyl 4-tert-butylbenzoate 106.4
    morpholine 286.83
    tert-butylamine 16.08
    n-dodecanol 7.91
    dimethoxymethane 285.9
    ethylene carbonate 352.79
    cyrene 154.33
    2-ethoxyethyl acetate 163.19
    2-ethylhexyl acetate 63.15
    1,2,4-trichlorobenzene 273.43
    4-methylpyridine 281.83
    dibutyl ether 14.32
    2,6-dimethyl-4-heptanol 10.13
    DEF 232.47
    dimethyl isosorbide 165.08
    tetrachloroethylene 381.08
    eugenol 109.55
    triacetin 141.43
    span 80 81.45
    1,4-butanediol 65.27
    1,1-dichloroethane 288.85
    2-methyl-1-pentanol 45.8
    methyl formate 266.11
    2-methyl-1-butanol 67.58
    n-decane 1.04
    butyronitrile 124.98
    3,7-dimethyl-1-octanol 17.73
    1-chlorooctane 9.18
    1-chlorotetradecane 2.93
    n-nonane 0.76
    undecane 0.68
    tert-butylcyclohexane 1.6
    cyclooctane 1.39
    cyclopentanol 103.57
    tetrahydropyran 145.75
    tert-amyl methyl ether 30.98
    2,5,8-trioxanonane 135.52
    1-hexene 10.88
    2-isopropoxyethanol 103.12
    2,2,2-trifluoroethanol 340.35
    methyl butyrate 144.83

    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