Tokinolide B

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  • Identifiers

    CAS number
    112966-16-2

    Molecular formula
    C24H28O4

    SMILES
    CCC/C=C\1/[C@]23CC[C@H](C=C2C(=O)O1)[C@H]([C@]34C5=C(C=CCC5)C(=O)O4)CCC

    Safety labels

  • Odor profile

    Fragrance
    Herbal 56.6%
    Spicy 48.12%
    Green 42.06%
    Celery 38.42%
    Lactonic 33.68%
    Woody 33.31%
    Jasmin 32.49%
    Coconut 29.49%
    Fruity 28.49%
    Mint 27.05%

     

    Flavor
    Bitter 56.97%
    Herbal 38.17%
    Celery 23.21%
    Lovage 22.19%
    Cedarleaf 20.22%
    Outdoor 19.37%
    Basil 19.13%
    Ripe apricot 18.48%
    Leaves 18.24%
    Parsley 18.24%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.8

    pKa est.
    6.39 (neutral)

    Molecular weight
    380.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    809°C

    Flash point

    • 219.6 ˚C est.

  • Synonyms

    • Tokinolide B
    • 112966-16-2
    • DTXSID401318006
    • (1S,2Z,7R,8R,9S)-2-butylidene-8-propylspiro[3-oxatricyclo[5.2.2.01,5]undec-5-ene-9,3'-4,5-dihydro-2-benzofuran]-1',4-dione
    • (1S,2Z,7R,8R,9S)-2-butylidene-8-propylspiro(3-oxatricyclo(5.2.2.01,5)undec-5-ene-9,3'-4,5-dihydro-2-benzofuran)-1',4-dione
    • RefChem:190275
    • DTXCID001747798
    • TokinolideB
    • orb1684177
    • SCHEMBL4215566
    • HY-N1145
    • MEA96616
    • AKOS037515200
    • DA-58644
    • MS-26229
    • CS-0016436
    • (1S,3'Z,3'aS,6'R,8'R)-3'-Butylidene-8'-propyl-5',6,6',7-tetrahydro-3H,3'H-spiro[[2]benzofuran-1,9'-[3a,6]ethano[2]benzofuran]-1',3(4'H)-dione
    • 112966-16-2

  • Applications

    Tokinolide B (CAS 112966-16-2) is a lactone-containing compound that can function as a synthetic intermediate in organic chemistry research. In industrial contexts, it may be evaluated as a chemical intermediate for the preparation of more complex molecules in pharmaceutical, agrochemical, and specialty chemical syntheses. Because of its lactone-derived aroma, it can be considered as a fragrance/odorant component for perfumery or cosmetic formulations, and it may also serve as an additive or building block in coatings, inks, or polymer-related applications. Any use would be subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 16.73
    methanol 13.61
    isopropanol 20.51
    water 0.02
    ethyl acetate 58.61
    n-propanol 27.86
    acetone 50.72
    n-butanol 38.67
    acetonitrile 23.33
    DMF 96.91
    toluene 109.93
    isobutanol 30.02
    1,4-dioxane 76.5
    methyl acetate 49.05
    THF 140.34
    2-butanone 89.78
    n-pentanol 28.32
    sec-butanol 31.67
    n-hexane 2.45
    ethylene glycol 4.62
    NMP 206.8
    cyclohexane 8.68
    DMSO 43.75
    n-butyl acetate 48.99
    n-octanol 17.03
    chloroform 181.87
    n-propyl acetate 39.92
    acetic acid 32.35
    dichloromethane 151.85
    cyclohexanone 193.49
    propylene glycol 9.68
    isopropyl acetate 54.08
    DMAc 133.73
    2-ethoxyethanol 40.37
    isopentanol 43.64
    n-heptane 1.69
    ethyl formate 32.87
    1,2-dichloroethane 110.63
    n-hexanol 34.52
    2-methoxyethanol 55.6
    isobutyl acetate 36.67
    tetrachloromethane 24.74
    n-pentyl acetate 53.11
    transcutol 75.09
    n-heptanol 23.86
    ethylbenzene 38.96
    MIBK 62.14
    2-propoxyethanol 69.26
    tert-butanol 21.56
    MTBE 24.99
    2-butoxyethanol 50.84
    propionic acid 35.78
    o-xylene 56.6
    formic acid 11.02
    diethyl ether 32.91
    m-xylene 61.42
    p-xylene 44.71
    chlorobenzene 119.72
    dimethyl carbonate 40.22
    n-octane 1.16
    formamide 18.86
    cyclopentanone 184.13
    2-pentanone 84.7
    anisole 52.22
    cyclopentyl methyl ether 77.81
    gamma-butyrolactone 148.34
    1-methoxy-2-propanol 60.65
    pyridine 170.95
    3-pentanone 76.48
    furfural 145.53
    n-dodecane 1.52
    diethylene glycol 41.33
    diisopropyl ether 15.36
    tert-amyl alcohol 27.87
    acetylacetone 81.23
    n-hexadecane 1.86
    acetophenone 73.05
    methyl propionate 63.36
    isopentyl acetate 56.77
    trichloroethylene 254.26
    n-nonanol 19.84
    cyclohexanol 68.68
    benzyl alcohol 64.42
    2-ethylhexanol 26.36
    isooctanol 22.65
    dipropyl ether 16.97
    1,2-dichlorobenzene 105.82
    ethyl lactate 33.7
    propylene carbonate 88.36
    n-methylformamide 40.89
    2-pentanol 32.88
    n-pentane 3.33
    1-propoxy-2-propanol 47.06
    1-methoxy-2-propyl acetate 66.25
    2-(2-methoxypropoxy) propanol 53.04
    mesitylene 32.41
    ε-caprolactone 146.46
    p-cymene 20.7
    epichlorohydrin 180.76
    1,1,1-trichloroethane 83.35
    2-aminoethanol 12.57
    morpholine-4-carbaldehyde 148.35
    sulfolane 161.44
    2,2,4-trimethylpentane 3.4
    2-methyltetrahydrofuran 96.83
    n-hexyl acetate 62.23
    isooctane 2.31
    2-(2-butoxyethoxy)ethanol 57.48
    sec-butyl acetate 39.58
    tert-butyl acetate 48.31
    decalin 6.22
    glycerin 20.52
    diglyme 85.75
    acrylic acid 38.72
    isopropyl myristate 26.96
    n-butyric acid 69.47
    acetyl acetate 44.51
    di(2-ethylhexyl) phthalate 39.72
    ethyl propionate 42.37
    nitromethane 55.43
    1,2-diethoxyethane 35.79
    benzonitrile 84.34
    trioctyl phosphate 27.15
    1-bromopropane 59.39
    gamma-valerolactone 211.43
    n-decanol 14.81
    triethyl phosphate 28.66
    4-methyl-2-pentanol 27.38
    propionitrile 39.86
    vinylene carbonate 94.42
    1,1,2-trichlorotrifluoroethane 117.87
    DMS 59.16
    cumene 24.07
    2-octanol 17.63
    2-hexanone 52.91
    octyl acetate 33.71
    limonene 24.82
    1,2-dimethoxyethane 55.61
    ethyl orthosilicate 26.94
    tributyl phosphate 29.63
    diacetone alcohol 60.38
    N,N-dimethylaniline 37.47
    acrylonitrile 56.12
    aniline 95.24
    1,3-propanediol 28.4
    bromobenzene 130.69
    dibromomethane 102.21
    1,1,2,2-tetrachloroethane 169.81
    2-methyl-cyclohexyl acetate 49.26
    tetrabutyl urea 42.5
    diisobutyl methanol 16.74
    2-phenylethanol 68.08
    styrene 47.0
    dioctyl adipate 38.72
    dimethyl sulfate 57.71
    ethyl butyrate 36.16
    methyl lactate 51.7
    butyl lactate 48.38
    diethyl carbonate 27.41
    propanediol butyl ether 35.44
    triethyl orthoformate 31.81
    p-tert-butyltoluene 17.94
    methyl 4-tert-butylbenzoate 61.98
    morpholine 99.99
    tert-butylamine 13.2
    n-dodecanol 11.5
    dimethoxymethane 61.25
    ethylene carbonate 77.47
    cyrene 78.36
    2-ethoxyethyl acetate 65.91
    2-ethylhexyl acetate 49.56
    1,2,4-trichlorobenzene 138.13
    4-methylpyridine 165.75
    dibutyl ether 17.8
    2,6-dimethyl-4-heptanol 16.74
    DEF 97.42
    dimethyl isosorbide 87.7
    tetrachloroethylene 108.64
    eugenol 64.82
    triacetin 54.81
    span 80 47.71
    1,4-butanediol 13.48
    1,1-dichloroethane 85.6
    2-methyl-1-pentanol 38.05
    methyl formate 30.24
    2-methyl-1-butanol 44.86
    n-decane 2.15
    butyronitrile 45.83
    3,7-dimethyl-1-octanol 22.58
    1-chlorooctane 13.11
    1-chlorotetradecane 7.02
    n-nonane 1.5
    undecane 1.75
    tert-butylcyclohexane 4.02
    cyclooctane 3.23
    cyclopentanol 55.01
    tetrahydropyran 90.68
    tert-amyl methyl ether 30.67
    2,5,8-trioxanonane 66.76
    1-hexene 13.21
    2-isopropoxyethanol 36.65
    2,2,2-trifluoroethanol 18.49
    methyl butyrate 53.47

    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