Bullatacinone

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  • Identifiers

    CAS number
    123012-00-0

    Molecular formula
    C37H66O7

    SMILES
    CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCC[C@@H]3C[C@H](C(=O)O3)CC(=O)C)O)O

    Safety labels

  • Odor profile

    Fragrance
    Oily 35.02%
    Lactonic 33.24%
    Peach 32.25%
    Waxy 32.04%
    Fatty 30.41%
    Fresh 29.51%
    Fruity 29.39%
    Odorless 27.78%
    Milky 27.28%
    Sweet 25.54%

     

    Flavor
    Fatty 38.9%
    Waxy 32.57%
    Oily 32.21%
    Mild 27.87%
    Bland 25.05%
    Green 22.91%
    Floral 22.47%
    Fresh 22.26%
    Herbal 22.15%
    Odorless 22.1%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    9.4

    pKa est.
    7.97 (neutral)

    Molecular weight
    622.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1206°C

    Flash point

    • 241.02 ˚C est.

  • Synonyms

    • Bullatacinone
    • Asimicinone
    • 123012-00-0
    • DTXSID201317707
    • (3S,5R)-5-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one
    • (3S,5R)-3-acetonyl-5-((11R)-11-hydroxy-11-((2R,5R)-5-((2R,5R)-5-((1S)-1-hydroxyundecyl)tetrahydrofuran-2-yl)tetrahydrofuran-2-yl)undecyl)tetrahydrofuran-2-one
    • (3S,5R)-3-acetonyl-5-[(11R)-11-hydroxy-11-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]tetrahydrofuran-2-yl]tetrahydrofuran-2-yl]undecyl]tetrahydrofuran-2-one
    • (3S,5R)-5-((11R)-11-hydroxy-11-((2R,5R)-5-((2R,5R)-5-((1S)-1-hydroxyundecyl)oxolan-2-yl)oxolan-2-yl)undecyl)-3-(2-oxopropyl)oxolan-2-one
    • RefChem:121887
    • DTXCID601747510
    • 2(3H)-Furanone, dihydro-5-(11-hydroxy-11-(octahydro-5'-(1-hydroxyundecyl)(2,2'-bifuran)-5-yl)undecyl)-3-(2-oxopropyl)-, (2S-(2alpha(2'R*,5'R*(R*)),5beta(S*(5R*))))-
    • AC1L9BBA
    • C08470
    • CHEBI:3212
    • Q27105994
    • (3S,5R)-5-(11-Hydroxy-11-{(2R,2'R,5R,5'R)-5'-[(1S)-1-hydroxyundecyl][2,2'-bioxolan]-5-yl}undecyl)-3-(2-oxopropyl)oxolan-2-one
    • 123012-00-0

  • Applications

    Bullatacinone (CAS 123012-00-0) is a natural annonaceous acetogenin derived from Annona species, primarily used as a research tool in biochemistry and toxicology due to its potent inhibition of mitochondrial complex I; it is evaluated as a pharmacological lead and investigated for in vitro anticancer activity, and it is studied in agricultural research for potential biological pesticidal properties; it also serves in natural products chemistry and analytical studies as a reference compound for isolation, structural elucidation, and method development; owing to its high toxicity and regulatory considerations, it is not employed in consumer products and uses are typically restricted to controlled laboratory settings.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 12.62
    methanol 16.51
    isopropanol 8.16
    water 0.29
    ethyl acetate 65.03
    n-propanol 17.03
    acetone 46.1
    n-butanol 17.28
    acetonitrile 17.23
    DMF 80.47
    toluene 24.99
    isobutanol 11.62
    1,4-dioxane 71.82
    methyl acetate 47.25
    THF 202.03
    2-butanone 66.3
    n-pentanol 15.8
    sec-butanol 14.48
    n-hexane 1.45
    ethylene glycol 2.57
    NMP 335.29
    cyclohexane 3.33
    DMSO 87.48
    n-butyl acetate 43.02
    n-octanol 20.44
    chloroform 222.99
    n-propyl acetate 48.45
    acetic acid 78.62
    dichloromethane 209.12
    cyclohexanone 164.86
    propylene glycol 5.68
    isopropyl acetate 53.0
    DMAc 237.18
    2-ethoxyethanol 52.03
    isopentanol 14.86
    n-heptane 1.67
    ethyl formate 40.59
    1,2-dichloroethane 87.92
    n-hexanol 12.51
    2-methoxyethanol 54.0
    isobutyl acetate 30.65
    tetrachloromethane 29.21
    n-pentyl acetate 85.98
    transcutol 210.63
    n-heptanol 18.47
    ethylbenzene 16.17
    MIBK 39.1
    2-propoxyethanol 54.4
    tert-butanol 10.29
    MTBE 21.28
    2-butoxyethanol 72.3
    propionic acid 43.6
    o-xylene 20.53
    formic acid 29.57
    diethyl ether 21.04
    m-xylene 17.42
    p-xylene 18.73
    chlorobenzene 54.17
    dimethyl carbonate 42.07
    n-octane 1.15
    formamide 40.08
    cyclopentanone 200.23
    2-pentanone 61.57
    anisole 37.72
    cyclopentyl methyl ether 84.47
    gamma-butyrolactone 272.61
    1-methoxy-2-propanol 51.1
    pyridine 91.37
    3-pentanone 55.42
    furfural 188.64
    n-dodecane 0.94
    diethylene glycol 22.96
    diisopropyl ether 8.4
    tert-amyl alcohol 17.0
    acetylacetone 95.86
    n-hexadecane 1.14
    acetophenone 63.12
    methyl propionate 65.48
    isopentyl acetate 44.94
    trichloroethylene 243.47
    n-nonanol 22.45
    cyclohexanol 29.51
    benzyl alcohol 30.42
    2-ethylhexanol 12.16
    isooctanol 16.97
    dipropyl ether 19.81
    1,2-dichlorobenzene 68.48
    ethyl lactate 37.54
    propylene carbonate 147.21
    n-methylformamide 44.67
    2-pentanol 12.54
    n-pentane 1.24
    1-propoxy-2-propanol 46.64
    1-methoxy-2-propyl acetate 74.88
    2-(2-methoxypropoxy) propanol 64.62
    mesitylene 9.59
    ε-caprolactone 225.59
    p-cymene 11.12
    epichlorohydrin 238.67
    1,1,1-trichloroethane 93.68
    2-aminoethanol 9.31
    morpholine-4-carbaldehyde 201.61
    sulfolane 364.88
    2,2,4-trimethylpentane 1.72
    2-methyltetrahydrofuran 119.59
    n-hexyl acetate 85.5
    isooctane 0.77
    2-(2-butoxyethoxy)ethanol 86.25
    sec-butyl acetate 41.04
    tert-butyl acetate 58.32
    decalin 3.24
    glycerin 13.82
    diglyme 182.78
    acrylic acid 42.98
    isopropyl myristate 23.05
    n-butyric acid 85.16
    acetyl acetate 63.7
    di(2-ethylhexyl) phthalate 29.01
    ethyl propionate 51.57
    nitromethane 132.96
    1,2-diethoxyethane 57.0
    benzonitrile 35.65
    trioctyl phosphate 19.81
    1-bromopropane 36.9
    gamma-valerolactone 344.9
    n-decanol 12.8
    triethyl phosphate 33.81
    4-methyl-2-pentanol 8.85
    propionitrile 17.29
    vinylene carbonate 131.53
    1,1,2-trichlorotrifluoroethane 195.85
    DMS 54.25
    cumene 11.26
    2-octanol 14.15
    2-hexanone 46.0
    octyl acetate 36.4
    limonene 16.72
    1,2-dimethoxyethane 74.23
    ethyl orthosilicate 32.45
    tributyl phosphate 26.3
    diacetone alcohol 61.66
    N,N-dimethylaniline 30.03
    acrylonitrile 25.41
    aniline 31.36
    1,3-propanediol 16.76
    bromobenzene 59.57
    dibromomethane 103.17
    1,1,2,2-tetrachloroethane 194.16
    2-methyl-cyclohexyl acetate 47.24
    tetrabutyl urea 36.4
    diisobutyl methanol 7.29
    2-phenylethanol 27.5
    styrene 17.47
    dioctyl adipate 47.65
    dimethyl sulfate 109.92
    ethyl butyrate 46.67
    methyl lactate 48.04
    butyl lactate 69.46
    diethyl carbonate 29.42
    propanediol butyl ether 49.54
    triethyl orthoformate 45.41
    p-tert-butyltoluene 10.08
    methyl 4-tert-butylbenzoate 89.69
    morpholine 105.43
    tert-butylamine 5.45
    n-dodecanol 7.76
    dimethoxymethane 65.63
    ethylene carbonate 111.1
    cyrene 87.92
    2-ethoxyethyl acetate 123.39
    2-ethylhexyl acetate 38.82
    1,2,4-trichlorobenzene 92.34
    4-methylpyridine 78.48
    dibutyl ether 26.66
    2,6-dimethyl-4-heptanol 7.29
    DEF 89.98
    dimethyl isosorbide 135.93
    tetrachloroethylene 119.6
    eugenol 70.59
    triacetin 126.73
    span 80 57.23
    1,4-butanediol 8.23
    1,1-dichloroethane 68.38
    2-methyl-1-pentanol 17.21
    methyl formate 37.79
    2-methyl-1-butanol 17.83
    n-decane 2.36
    butyronitrile 18.95
    3,7-dimethyl-1-octanol 16.55
    1-chlorooctane 15.56
    1-chlorotetradecane 4.13
    n-nonane 1.87
    undecane 1.39
    tert-butylcyclohexane 2.13
    cyclooctane 1.72
    cyclopentanol 37.38
    tetrahydropyran 77.12
    tert-amyl methyl ether 29.05
    2,5,8-trioxanonane 103.55
    1-hexene 6.88
    2-isopropoxyethanol 38.54
    2,2,2-trifluoroethanol 53.46
    methyl butyrate 69.7

    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