Tokinolide A

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  • Identifiers

    CAS number
    112899-62-4

    Molecular formula
    C24H28O4

    SMILES
    CCCC=C1C2=C(C3C(CC2)C45C3(CCC=C4)C(=CCCC)OC5=O)C(=O)O1

    Safety labels

  • Odor profile

    Fragrance
    Herbal 60.65%
    Green 49.82%
    Spicy 48.33%
    Celery 38.59%
    Lactonic 29.85%
    Woody 29.71%
    Jasmin 29.45%
    Mint 27.03%
    Coconut 25.24%
    Fruity 22.68%

     

    Flavor
    Bitter 60.31%
    Herbal 36.99%
    Celery 22.69%
    Lovage 21.94%
    Cedarleaf 20.04%
    Basil 18.85%
    Outdoor 18.8%
    Parsley 17.91%
    Leaves 17.9%
    Ripe apricot 17.87%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.7

    pKa est.
    5.3 (weak acid)

    Molecular weight
    380.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    616°C

    Flash point

    • 222.58 ˚C est.

  • Synonyms

    • Tokinolide A
    • DTXSID101318021
    • 112899-62-4
    • RefChem:190274
    • DTXCID201747813
    • 3,10-Dibutylidene-4,5,5a,8,9,9b-hexahydro-5b,9a-(methanooxymethano)biphenyleno[1,2-c]furan-1,12(3H)-dione
    • 112899-62-4

  • Applications

    Tokinolide A (CAS 112899-62-4) may be used as an intermediate and a chiral building block in pharmaceutical synthesis and in the development of natural-product–inspired analogues; it is often evaluated as a research reagent in organic synthesis and as a reference material in analytical characterization. In addition, the compound may serve as a precursor or functional ingredient in materials science applications, such as polymers or coatings, where its stereochemistry and functional groups can be leveraged under appropriate regulatory and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 7.67
    methanol 6.4
    isopropanol 10.37
    water 0.02
    ethyl acetate 51.95
    n-propanol 14.02
    acetone 40.24
    n-butanol 22.44
    acetonitrile 16.6
    DMF 71.46
    toluene 64.51
    isobutanol 15.48
    1,4-dioxane 51.6
    methyl acetate 39.31
    THF 83.48
    2-butanone 63.98
    n-pentanol 16.51
    sec-butanol 14.77
    n-hexane 1.51
    ethylene glycol 2.36
    NMP 173.03
    cyclohexane 5.33
    DMSO 29.36
    n-butyl acetate 42.85
    n-octanol 8.61
    chloroform 125.27
    n-propyl acetate 35.81
    acetic acid 24.84
    dichloromethane 107.3
    cyclohexanone 160.58
    propylene glycol 4.33
    isopropyl acetate 48.27
    DMAc 117.3
    2-ethoxyethanol 26.27
    isopentanol 28.0
    n-heptane 1.09
    ethyl formate 26.15
    1,2-dichloroethane 76.63
    n-hexanol 20.7
    2-methoxyethanol 34.29
    isobutyl acetate 31.83
    tetrachloromethane 17.51
    n-pentyl acetate 43.65
    transcutol 47.43
    n-heptanol 13.62
    ethylbenzene 24.13
    MIBK 50.62
    2-propoxyethanol 48.43
    tert-butanol 12.62
    MTBE 17.1
    2-butoxyethanol 35.22
    propionic acid 25.98
    o-xylene 37.22
    formic acid 8.02
    diethyl ether 21.11
    m-xylene 40.71
    p-xylene 32.35
    chlorobenzene 85.54
    dimethyl carbonate 36.74
    n-octane 0.66
    formamide 13.32
    cyclopentanone 141.1
    2-pentanone 67.47
    anisole 34.85
    cyclopentyl methyl ether 50.42
    gamma-butyrolactone 126.27
    1-methoxy-2-propanol 37.85
    pyridine 107.6
    3-pentanone 61.75
    furfural 117.43
    n-dodecane 0.83
    diethylene glycol 27.72
    diisopropyl ether 10.9
    tert-amyl alcohol 16.0
    acetylacetone 74.69
    n-hexadecane 1.04
    acetophenone 57.21
    methyl propionate 53.51
    isopentyl acetate 50.11
    trichloroethylene 191.8
    n-nonanol 10.98
    cyclohexanol 40.89
    benzyl alcohol 42.1
    2-ethylhexanol 17.72
    isooctanol 13.51
    dipropyl ether 12.06
    1,2-dichlorobenzene 80.58
    ethyl lactate 27.02
    propylene carbonate 83.62
    n-methylformamide 26.15
    2-pentanol 18.73
    n-pentane 1.87
    1-propoxy-2-propanol 32.3
    1-methoxy-2-propyl acetate 59.12
    2-(2-methoxypropoxy) propanol 38.52
    mesitylene 23.27
    ε-caprolactone 126.34
    p-cymene 15.91
    epichlorohydrin 120.89
    1,1,1-trichloroethane 68.21
    2-aminoethanol 6.06
    morpholine-4-carbaldehyde 123.96
    sulfolane 132.3
    2,2,4-trimethylpentane 2.16
    2-methyltetrahydrofuran 59.17
    n-hexyl acetate 45.76
    isooctane 1.41
    2-(2-butoxyethoxy)ethanol 38.98
    sec-butyl acetate 35.88
    tert-butyl acetate 45.0
    decalin 4.0
    glycerin 11.69
    diglyme 64.83
    acrylic acid 28.48
    isopropyl myristate 20.76
    n-butyric acid 54.62
    acetyl acetate 46.68
    di(2-ethylhexyl) phthalate 32.72
    ethyl propionate 40.32
    nitromethane 46.79
    1,2-diethoxyethane 25.56
    benzonitrile 61.75
    trioctyl phosphate 20.61
    1-bromopropane 39.02
    gamma-valerolactone 178.83
    n-decanol 8.37
    triethyl phosphate 27.0
    4-methyl-2-pentanol 17.65
    propionitrile 28.53
    vinylene carbonate 87.84
    1,1,2-trichlorotrifluoroethane 88.73
    DMS 53.92
    cumene 16.81
    2-octanol 9.76
    2-hexanone 43.02
    octyl acetate 25.99
    limonene 19.07
    1,2-dimethoxyethane 40.91
    ethyl orthosilicate 24.56
    tributyl phosphate 24.12
    diacetone alcohol 48.38
    N,N-dimethylaniline 25.39
    acrylonitrile 40.13
    aniline 57.69
    1,3-propanediol 17.62
    bromobenzene 94.59
    dibromomethane 69.76
    1,1,2,2-tetrachloroethane 118.57
    2-methyl-cyclohexyl acetate 43.95
    tetrabutyl urea 35.09
    diisobutyl methanol 11.67
    2-phenylethanol 47.16
    styrene 28.8
    dioctyl adipate 31.74
    dimethyl sulfate 52.99
    ethyl butyrate 33.37
    methyl lactate 36.9
    butyl lactate 34.06
    diethyl carbonate 27.12
    propanediol butyl ether 20.4
    triethyl orthoformate 29.01
    p-tert-butyltoluene 14.03
    methyl 4-tert-butylbenzoate 51.32
    morpholine 58.98
    tert-butylamine 7.73
    n-dodecanol 6.54
    dimethoxymethane 43.77
    ethylene carbonate 71.64
    cyrene 63.33
    2-ethoxyethyl acetate 56.88
    2-ethylhexyl acetate 44.09
    1,2,4-trichlorobenzene 107.32
    4-methylpyridine 118.38
    dibutyl ether 10.88
    2,6-dimethyl-4-heptanol 11.67
    DEF 77.54
    dimethyl isosorbide 70.77
    tetrachloroethylene 79.51
    eugenol 52.2
    triacetin 46.69
    span 80 32.22
    1,4-butanediol 7.65
    1,1-dichloroethane 59.36
    2-methyl-1-pentanol 24.24
    methyl formate 21.54
    2-methyl-1-butanol 26.25
    n-decane 1.18
    butyronitrile 31.09
    3,7-dimethyl-1-octanol 13.17
    1-chlorooctane 7.22
    1-chlorotetradecane 4.32
    n-nonane 0.81
    undecane 0.96
    tert-butylcyclohexane 2.59
    cyclooctane 1.99
    cyclopentanol 29.27
    tetrahydropyran 52.46
    tert-amyl methyl ether 21.2
    2,5,8-trioxanonane 51.49
    1-hexene 7.78
    2-isopropoxyethanol 25.2
    2,2,2-trifluoroethanol 15.48
    methyl butyrate 47.08

    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