Cyclovirobuxine

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  • Identifiers

    CAS number
    860-79-7

    Molecular formula
    C26H46N2O

    SMILES
    C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)NC)C)C)O)NC

    Safety labels

    Acute Toxic
    Acute Toxic

  • Odor profile

    Fragrance
    Woody 57.79%
    Cooling 35.52%
    Mint 33.74%
    Amber 32.37%
    Sandalwood 31.19%
    Spicy 29.15%
    Animal 29.02%
    Balsamic 27.82%
    Dry 26.69%
    Earthy 25.34%

     

    Flavor
    Woody 43.21%
    Herbal 33.67%
    Sweet 31.58%
    Pine 29.34%
    Herb 27.37%
    Balsam 25.93%
    Earthy 25.1%
    Fruity 24.96%
    Fir needle 24.75%
    Fruit 24.45%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.9

    pKa est.
    7.15 (neutral)

    Molecular weight
    402.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    317°C

    Flash point

    • 167.18 ˚C est.

  • Synonyms

    • Cyclovirobuxine D
    • Cyclovirobuxine
    • 860-79-7
    • Bebuxine
    • Cyclovirobuxine-D
    • CVB-D
    • DTXSID801316983
    • NSC-91722
    • (1S,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-tetramethyl-6-(methylamino)-15-[(1S)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol
    • 51GY352868
    • 9,19-Cyclopregnan-16-ol, 4,4,14-trimethyl-3,20-bis(methylamino)-, (3beta,5alpha,16alpha,20S)-
    • (1S,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-tetramethyl-6-(methylamino)-15-((1S)-1-(methylamino)ethyl)pentacyclo(9.7.0.01,3.03,8.012,16)octadecan-14-ol
    • RefChem:581325
    • DTXCID601746805
    • Cyclovirobuxin D
    • NSC 91722
    • MFCD00468040
    • 9,19-Cyclopregnan-16-ol, 4,4,14-trimethyl-3,20-bis(methylamino)-,(3b,5a,16a,20S)-
    • C26H46N2O
    • (1R,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-Tetramethyl-6-(methylamino)-15-[(1S)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol
    • CyclovirobuxineD
    • UNII-51GY352868
    • CYCLOVIROBUXINUM D
    • Cyclovirobuxin D (Bebuxine)
    • Cyclovirobuxin D(Bebuxine)?
    • Cyclovirobuxine D (Bebuxin)
    • HUANWEIHUANGYANGXING D
    • orb1304784
    • SCHEMBL3385409
    • CHEMBL3348842
    • CYCLOVIROBUXINUM D [CHP]
    • CYCLOVIROBUXINE D [WHO-DD]
    • HY-N0107
    • NSC91722
    • s2402
    • AKOS015896107
    • Cyclovirobuxine D - Bio-X trade mark
    • FC66624
    • NCGC00346606-01
    • NCGC00346606-02
    • (2aR,3S,4R,5aS,5bS,7aR,9S,11aR,12aS)-2a,5a,8,8-tetramethyl-9-(methylamino)-3-((S)-1-(methylamino)ethyl)tetradecahydro-1H,12H-cyclopenta[a]cyclopropa[e]phenanthren-4-ol
    • AS-17717
    • BC300058
    • CS-0007794
    • NS00094267
    • 860C797
    • BRD-K27799744-001-02-8
    • Q27260897
    • 4,4,14-Trimethyl-3alpha,20-bis(methylamino)-9,19-cyclo-5alpha-pregnan-16-ol
    • (20S)-4,4,14-Trimethyl-3beta,20-bis(methylamino)-5alpha,9beta-9,19-cyclopregnan-16alpha-ol
    • 9,19-Cyclo-5-alpha,9-beta-pregnan-16-alpha-ol, 4,4,14-trimethyl-3-beta,20-alpha-bis(methylamino)-
    • 9,19-CYCLO-5.ALPHA.,9.BETA.-PREGNAN-16.ALPHA.-OL, 4,4,14-TRIMETHYL-3.BETA.,20.ALPHA.-BIS(METHYLAMINO)-
    • 9,19-CYCLOPREGNAN-16-OL, 4,4,14-TRIMETHYL-3,20-BIS(METHYLAMINO)-, (3.BETA.,5.ALPHA.,16.ALPHA.,20S)-
    • 860-79-7

  • Applications

    Cyclovirobuxine (CAS 860-79-7) is a steroidal alkaloid isolated from certain Buxus species and is primarily used as a research chemical. In applied contexts, it is commonly evaluated as a bioactive lead in pharmaceutical research and as a building block or intermediate in the synthesis of related steroidal alkaloids. It also serves as an analytical reference material or standard for chemical characterization and method development, and is used in natural product chemistry studies to support structure elucidation and synthetic planning. Use is typically limited by regulatory controls and formulation considerations, and commercial applications may be restricted to research settings.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8.43
    methanol 8.43
    isopropanol 6.08
    water 0.65
    ethyl acetate 7.58
    n-propanol 7.83
    acetone 8.85
    n-butanol 7.51
    acetonitrile 4.31
    DMF 18.08
    toluene 4.03
    isobutanol 6.05
    1,4-dioxane 12.08
    methyl acetate 5.71
    THF 20.48
    2-butanone 7.75
    n-pentanol 5.18
    sec-butanol 3.18
    n-hexane 0.27
    ethylene glycol 3.54
    NMP 20.91
    cyclohexane 0.4
    DMSO 11.37
    n-butyl acetate 7.94
    n-octanol 4.05
    chloroform 16.81
    n-propyl acetate 5.34
    acetic acid 15.15
    dichloromethane 9.67
    cyclohexanone 13.77
    propylene glycol 3.85
    isopropyl acetate 8.29
    DMAc 20.47
    2-ethoxyethanol 12.61
    isopentanol 6.57
    n-heptane 0.4
    ethyl formate 4.82
    1,2-dichloroethane 6.08
    n-hexanol 7.33
    2-methoxyethanol 16.91
    isobutyl acetate 6.23
    tetrachloromethane 4.79
    n-pentyl acetate 10.11
    transcutol 21.86
    n-heptanol 8.19
    ethylbenzene 1.77
    MIBK 8.29
    2-propoxyethanol 25.0
    tert-butanol 5.27
    MTBE 3.9
    2-butoxyethanol 23.04
    propionic acid 7.2
    o-xylene 2.69
    formic acid 8.3
    diethyl ether 4.98
    m-xylene 3.89
    p-xylene 2.54
    chlorobenzene 5.71
    dimethyl carbonate 7.65
    n-octane 0.18
    formamide 9.55
    cyclopentanone 17.14
    2-pentanone 8.66
    anisole 4.79
    cyclopentyl methyl ether 8.51
    gamma-butyrolactone 17.1
    1-methoxy-2-propanol 17.37
    pyridine 11.15
    3-pentanone 6.83
    furfural 16.63
    n-dodecane 0.1
    diethylene glycol 17.63
    diisopropyl ether 2.2
    tert-amyl alcohol 3.69
    acetylacetone 13.15
    n-hexadecane 0.12
    acetophenone 7.2
    methyl propionate 8.19
    isopentyl acetate 10.13
    trichloroethylene 14.93
    n-nonanol 4.84
    cyclohexanol 4.71
    benzyl alcohol 7.21
    2-ethylhexanol 4.47
    isooctanol 6.91
    dipropyl ether 4.53
    1,2-dichlorobenzene 6.08
    ethyl lactate 6.22
    propylene carbonate 10.81
    n-methylformamide 10.04
    2-pentanol 3.65
    n-pentane 0.37
    1-propoxy-2-propanol 17.09
    1-methoxy-2-propyl acetate 18.98
    2-(2-methoxypropoxy) propanol 13.26
    mesitylene 2.34
    ε-caprolactone 13.13
    p-cymene 2.76
    epichlorohydrin 16.33
    1,1,1-trichloroethane 7.67
    2-aminoethanol 7.93
    morpholine-4-carbaldehyde 24.02
    sulfolane 20.45
    2,2,4-trimethylpentane 0.29
    2-methyltetrahydrofuran 8.06
    n-hexyl acetate 9.75
    isooctane 0.3
    2-(2-butoxyethoxy)ethanol 16.7
    sec-butyl acetate 4.45
    tert-butyl acetate 9.38
    decalin 0.33
    glycerin 8.95
    diglyme 27.96
    acrylic acid 8.49
    isopropyl myristate 3.16
    n-butyric acid 11.63
    acetyl acetate 9.17
    di(2-ethylhexyl) phthalate 6.98
    ethyl propionate 5.35
    nitromethane 16.7
    1,2-diethoxyethane 6.81
    benzonitrile 6.19
    trioctyl phosphate 4.88
    1-bromopropane 2.98
    gamma-valerolactone 31.54
    n-decanol 2.72
    triethyl phosphate 5.13
    4-methyl-2-pentanol 3.9
    propionitrile 4.78
    vinylene carbonate 12.42
    1,1,2-trichlorotrifluoroethane 21.37
    DMS 8.0
    cumene 1.75
    2-octanol 3.52
    2-hexanone 5.57
    octyl acetate 4.64
    limonene 2.85
    1,2-dimethoxyethane 12.71
    ethyl orthosilicate 5.27
    tributyl phosphate 4.0
    diacetone alcohol 11.67
    N,N-dimethylaniline 4.43
    acrylonitrile 6.21
    aniline 7.14
    1,3-propanediol 11.04
    bromobenzene 5.12
    dibromomethane 6.27
    1,1,2,2-tetrachloroethane 11.68
    2-methyl-cyclohexyl acetate 7.95
    tetrabutyl urea 5.47
    diisobutyl methanol 3.06
    2-phenylethanol 11.2
    styrene 1.84
    dioctyl adipate 5.61
    dimethyl sulfate 11.6
    ethyl butyrate 6.3
    methyl lactate 9.33
    butyl lactate 11.02
    diethyl carbonate 4.81
    propanediol butyl ether 13.4
    triethyl orthoformate 6.92
    p-tert-butyltoluene 2.76
    methyl 4-tert-butylbenzoate 14.79
    morpholine 13.98
    tert-butylamine 2.8
    n-dodecanol 1.53
    dimethoxymethane 18.62
    ethylene carbonate 10.36
    cyrene 15.86
    2-ethoxyethyl acetate 15.63
    2-ethylhexyl acetate 7.66
    1,2,4-trichlorobenzene 8.11
    4-methylpyridine 9.16
    dibutyl ether 2.09
    2,6-dimethyl-4-heptanol 3.06
    DEF 9.36
    dimethyl isosorbide 22.75
    tetrachloroethylene 11.01
    eugenol 16.15
    triacetin 12.97
    span 80 11.63
    1,4-butanediol 5.08
    1,1-dichloroethane 5.59
    2-methyl-1-pentanol 4.51
    methyl formate 6.86
    2-methyl-1-butanol 5.33
    n-decane 0.25
    butyronitrile 5.15
    3,7-dimethyl-1-octanol 3.78
    1-chlorooctane 1.39
    1-chlorotetradecane 0.4
    n-nonane 0.2
    undecane 0.15
    tert-butylcyclohexane 0.35
    cyclooctane 0.22
    cyclopentanol 5.79
    tetrahydropyran 7.49
    tert-amyl methyl ether 3.36
    2,5,8-trioxanonane 18.14
    1-hexene 0.91
    2-isopropoxyethanol 9.89
    2,2,2-trifluoroethanol 11.34
    methyl butyrate 5.82

    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