Peroxycostunolide

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  • Identifiers

    CAS number
    31105-79-0

    Molecular formula
    C15H20O4

    SMILES
    C/C/1=C\[C@@H]2[C@@H](CCC(=C)[C@@H](CC1)OO)C(=C)C(=O)O2

    Safety labels

  • Odor profile

    Fragrance
    Sweet 47.91%
    Caramellic 43.99%
    Mint 41.31%
    Spicy 35.83%
    Burnt 33.08%
    Nutty 31.49%
    Tobacco 26.06%
    Herbal 25.68%
    Roasted 25.53%
    Coumarinic 25.52%

     

    Flavor
    Bitter 68.77%
    Minty 24.18%
    Lovage 20.56%
    Basil 20.38%
    Leaves 20.05%
    Fenugreek 19.73%
    Cedarleaf 19.58%
    Maple syrup 19.56%
    Seedy 19.45%
    Shrimp 19.22%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.1

    pKa est.
    7.71 (neutral)

    Molecular weight
    264.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    490°C

    Flash point

    • 171.46 ˚C est.

  • Synonyms

    • Verlotorin
    • PEROXYCOSTUNOLIDE
    • 31105-79-0
    • (3aS,7R,10E,11aR)-7-hydroperoxy-10-methyl-3,6-bis(methylidene)-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-2(3H)-one
    • (3aS,7R,10E,11aR)-7-hydroperoxy-10-methyl-3,6-dimethylidene-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
    • peroxyartemorin
    • SCHEMBL27598157
    • CHEBI:55361
    • DTXSID001106330
    • (3aS,7R,10E,11aR)-3a,4,5,6,7,8,9,11a-Octahydro-7-hydroperoxy-10-methyl-3,6-bis(methylene)cyclodeca[b]furan-2(3H)-one
    • Q27124259
    • 31105-79-0

  • Applications

    Peroxycostunolide, CAS 31105-79-0, is primarily viewed as a specialty intermediate in organic synthesis, serving as a building block for costunolide-derived compounds in pharmaceutical and agrochemical research. The peroxide functionality enables its use as a radical initiator or oxidizing agent in controlled synthetic or polymerization processes and it may function as a curing or crosslinking initiator in polymer systems, coatings, and inks to some extent. It may also be considered for fragrance applications in perfumery, depending on stability and local regulatory restrictions. In research settings, it is commonly used as a synthetic precursor to access other sesquiterpene lactone derivatives for lead development in pharmaceutical or agricultural applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 163.56
    methanol 262.96
    isopropanol 174.45
    water 0.2
    ethyl acetate 215.37
    n-propanol 150.18
    acetone 247.06
    n-butanol 161.07
    acetonitrile 104.64
    DMF 328.2
    toluene 148.68
    isobutanol 122.51
    1,4-dioxane 539.43
    methyl acetate 174.95
    THF 590.1
    2-butanone 242.03
    n-pentanol 120.53
    sec-butanol 119.56
    n-hexane 0.82
    ethylene glycol 26.42
    NMP 210.86
    cyclohexane 3.56
    DMSO 295.26
    n-butyl acetate 137.47
    n-octanol 42.22
    chloroform 503.77
    n-propyl acetate 148.03
    acetic acid 179.78
    dichloromethane 458.76
    cyclohexanone 334.92
    propylene glycol 46.59
    isopropyl acetate 139.52
    DMAc 283.56
    2-ethoxyethanol 260.43
    isopentanol 169.5
    n-heptane 0.98
    ethyl formate 135.39
    1,2-dichloroethane 232.91
    n-hexanol 94.89
    2-methoxyethanol 383.06
    isobutyl acetate 101.97
    tetrachloromethane 26.6
    n-pentyl acetate 90.76
    transcutol 898.67
    n-heptanol 50.82
    ethylbenzene 59.18
    MIBK 133.17
    2-propoxyethanol 245.87
    tert-butanol 201.21
    MTBE 81.41
    2-butoxyethanol 141.06
    propionic acid 107.52
    o-xylene 76.7
    formic acid 80.95
    diethyl ether 73.92
    m-xylene 98.69
    p-xylene 81.16
    chlorobenzene 143.55
    dimethyl carbonate 82.37
    n-octane 0.94
    formamide 160.68
    cyclopentanone 348.53
    2-pentanone 189.24
    anisole 141.7
    cyclopentyl methyl ether 151.63
    gamma-butyrolactone 351.87
    1-methoxy-2-propanol 299.07
    pyridine 324.41
    3-pentanone 112.18
    furfural 338.48
    n-dodecane 1.65
    diethylene glycol 216.52
    diisopropyl ether 25.46
    tert-amyl alcohol 122.62
    acetylacetone 252.61
    n-hexadecane 1.97
    acetophenone 159.32
    methyl propionate 142.16
    isopentyl acetate 136.09
    trichloroethylene 535.97
    n-nonanol 42.79
    cyclohexanol 132.18
    benzyl alcohol 179.13
    2-ethylhexanol 49.92
    isooctanol 47.97
    dipropyl ether 30.09
    1,2-dichlorobenzene 126.39
    ethyl lactate 75.93
    propylene carbonate 200.29
    n-methylformamide 163.73
    2-pentanol 92.37
    n-pentane 1.04
    1-propoxy-2-propanol 143.87
    1-methoxy-2-propyl acetate 163.15
    2-(2-methoxypropoxy) propanol 157.3
    mesitylene 47.61
    ε-caprolactone 269.49
    p-cymene 32.58
    epichlorohydrin 483.97
    1,1,1-trichloroethane 148.97
    2-aminoethanol 70.29
    morpholine-4-carbaldehyde 380.09
    sulfolane 294.59
    2,2,4-trimethylpentane 2.09
    2-methyltetrahydrofuran 258.44
    n-hexyl acetate 106.5
    isooctane 2.2
    2-(2-butoxyethoxy)ethanol 242.43
    sec-butyl acetate 103.18
    tert-butyl acetate 136.93
    decalin 4.22
    glycerin 84.62
    diglyme 406.91
    acrylic acid 97.31
    isopropyl myristate 43.34
    n-butyric acid 196.76
    acetyl acetate 138.51
    di(2-ethylhexyl) phthalate 64.27
    ethyl propionate 103.34
    nitromethane 280.98
    1,2-diethoxyethane 188.31
    benzonitrile 176.53
    trioctyl phosphate 38.38
    1-bromopropane 77.13
    gamma-valerolactone 483.4
    n-decanol 32.81
    triethyl phosphate 48.61
    4-methyl-2-pentanol 71.76
    propionitrile 99.79
    vinylene carbonate 195.38
    1,1,2-trichlorotrifluoroethane 247.15
    DMS 122.59
    cumene 40.05
    2-octanol 34.87
    2-hexanone 132.49
    octyl acetate 57.24
    limonene 35.78
    1,2-dimethoxyethane 361.87
    ethyl orthosilicate 46.21
    tributyl phosphate 48.03
    diacetone alcohol 179.39
    N,N-dimethylaniline 84.11
    acrylonitrile 147.85
    aniline 189.62
    1,3-propanediol 174.15
    bromobenzene 139.4
    dibromomethane 221.42
    1,1,2,2-tetrachloroethane 358.15
    2-methyl-cyclohexyl acetate 86.84
    tetrabutyl urea 65.27
    diisobutyl methanol 34.17
    2-phenylethanol 139.81
    styrene 70.77
    dioctyl adipate 72.58
    dimethyl sulfate 112.31
    ethyl butyrate 86.46
    methyl lactate 87.13
    butyl lactate 86.85
    diethyl carbonate 65.59
    propanediol butyl ether 137.48
    triethyl orthoformate 64.64
    p-tert-butyltoluene 29.59
    methyl 4-tert-butylbenzoate 113.9
    morpholine 516.36
    tert-butylamine 66.55
    n-dodecanol 24.93
    dimethoxymethane 273.46
    ethylene carbonate 169.45
    cyrene 169.13
    2-ethoxyethyl acetate 166.39
    2-ethylhexyl acetate 95.95
    1,2,4-trichlorobenzene 155.41
    4-methylpyridine 314.32
    dibutyl ether 41.89
    2,6-dimethyl-4-heptanol 34.17
    DEF 165.43
    dimethyl isosorbide 237.86
    tetrachloroethylene 204.03
    eugenol 131.02
    triacetin 135.54
    span 80 113.19
    1,4-butanediol 73.99
    1,1-dichloroethane 209.03
    2-methyl-1-pentanol 127.19
    methyl formate 138.31
    2-methyl-1-butanol 123.34
    n-decane 2.36
    butyronitrile 125.15
    3,7-dimethyl-1-octanol 56.27
    1-chlorooctane 18.16
    1-chlorotetradecane 8.42
    n-nonane 1.66
    undecane 1.93
    tert-butylcyclohexane 3.47
    cyclooctane 1.43
    cyclopentanol 132.29
    tetrahydropyran 265.07
    tert-amyl methyl ether 56.88
    2,5,8-trioxanonane 276.89
    1-hexene 9.44
    2-isopropoxyethanol 172.74
    2,2,2-trifluoroethanol 66.88
    methyl butyrate 143.81

    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