Tovophyllin B

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  • Identifiers

    CAS number
    864516-32-5

    Molecular formula
    C28H28O6

    SMILES
    CC(=CCC1=C2C(=C3C=CC(OC3=C1O)(C)C)C(=O)C4=C(C5=C(C=C4O2)OC(C=C5)(C)C)O)C

    Safety labels

  • Odor profile

    Fragrance
    Spicy 39.75%
    Fruity 39.7%
    Phenolic 36.81%
    Woody 36.04%
    Sweet 27.98%
    Dry 27.67%
    Powdery 23.5%
    Herbal 23.21%
    Musk 22.64%
    Burnt 21.02%

     

    Flavor
    Bitter 87.42%
    Parsley 19.82%
    Cedarleaf 19.79%
    Lovage 19.15%
    Ripe apricot 18.75%
    Red fruit 18.66%
    Heather 17.88%
    Basil 17.71%
    Broom 17.66%
    Eugenol 17.6%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.6

    pKa est.
    9.24 (weak base)

    Molecular weight
    460.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1745°C

    Melting point expt.

    • 190 - 191 °C

    Flash point

    • 244.23 ˚C est.

  • Synonyms

    • Tovophyllin B
    • 864516-32-5
    • 10,22-dihydroxy-7,7,18,18-tetramethyl-11-(3-methylbut-2-en-1-yl)-8,13,17-trioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(22),3,5,9,11,14,16(21),19-octaen-2-one
    • 10,22-dihydroxy-7,7,18,18-tetramethyl-11-(3-methylbut-2-enyl)-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,9,11,14,16(21),19-octaen-2-one
    • 10,22-dihydroxy-7,7,18,18-tetramethyl-11-(3-methylbut-2-en-1-yl)-8,13,17-trioxapentacyclo(12.8.0.0^(3,12).0^(4,9).0^(16,21))docosa-1(22),3,5,9,11,14,16(21),19-octaen-2-one
    • 10,22-dihydroxy-7,7,18,18-tetramethyl-11-(3-methylbut-2-enyl)-8,13,17-trioxapentacyclo(12.8.0.03,12.04,9.016,21)docosa-1(22),3,5,9,11,14,16(21),19-octaen-2-one
    • RefChem:190501
    • 40738-45-2
    • CHEBI:191764
    • DTXSID101317609
    • 10H-Dipyrano[2,3-i:3',2'-a]xanthen-14(3H)-one, 5,13-dihydroxy-3,3,10,10-tetramethyl-6-(3-methyl-2-butenyl)-
    • 5,13-Dihydroxy-3,3,10,10-tetramethyl-6-(3-methyl-2-butenyl)-2H-dipyrano[2,3-a:2',3'-i]xanthen-14-one
    • 5,13-Dihydroxy-3,3,10,10-tetramethyl-6-(3-methylbut-2-en-1-yl)-10H-dipyrano[3,2-a:2',3'-i]xanthen-14(3H)-one
    • 40738-45-2

  • Applications

    Tovophyllin B, CAS 864516-32-5, is considered a building block (intermediate) in organic synthesis and has been studied for antioxidant properties as well as stabilizing roles in cosmetics and polymer formulations; it is also evaluated as a building block for pharmaceutical synthesis; in addition, it may be considered as a fragrance ingredient or fragrance intermediate in perfumery.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.58
    methanol 3.7
    isopropanol 2.34
    water 0.01
    ethyl acetate 17.25
    n-propanol 4.5
    acetone 16.95
    n-butanol 3.33
    acetonitrile 8.51
    DMF 62.82
    toluene 7.81
    isobutanol 3.43
    1,4-dioxane 23.65
    methyl acetate 23.17
    THF 59.66
    2-butanone 25.03
    n-pentanol 3.33
    sec-butanol 3.27
    n-hexane 0.18
    ethylene glycol 2.02
    NMP 138.93
    cyclohexane 0.31
    DMSO 50.35
    n-butyl acetate 17.59
    n-octanol 2.89
    chloroform 103.98
    n-propyl acetate 15.79
    acetic acid 34.37
    dichloromethane 77.68
    cyclohexanone 39.53
    propylene glycol 3.66
    isopropyl acetate 11.78
    DMAc 110.78
    2-ethoxyethanol 13.6
    isopentanol 3.26
    n-heptane 0.18
    ethyl formate 13.8
    1,2-dichloroethane 33.45
    n-hexanol 3.44
    2-methoxyethanol 21.26
    isobutyl acetate 11.86
    tetrachloromethane 4.13
    n-pentyl acetate 14.55
    transcutol 46.18
    n-heptanol 3.27
    ethylbenzene 3.6
    MIBK 9.73
    2-propoxyethanol 26.72
    tert-butanol 2.85
    MTBE 3.67
    2-butoxyethanol 16.6
    propionic acid 18.4
    o-xylene 4.48
    formic acid 10.44
    diethyl ether 4.08
    m-xylene 4.36
    p-xylene 5.78
    chlorobenzene 16.57
    dimethyl carbonate 26.52
    n-octane 0.11
    formamide 14.34
    cyclopentanone 66.4
    2-pentanone 15.4
    anisole 11.35
    cyclopentyl methyl ether 17.19
    gamma-butyrolactone 96.22
    1-methoxy-2-propanol 17.62
    pyridine 41.59
    3-pentanone 14.94
    furfural 70.03
    n-dodecane 0.13
    diethylene glycol 16.4
    diisopropyl ether 1.28
    tert-amyl alcohol 3.7
    acetylacetone 28.72
    n-hexadecane 0.16
    acetophenone 20.6
    methyl propionate 27.03
    isopentyl acetate 17.09
    trichloroethylene 127.24
    n-nonanol 3.26
    cyclohexanol 5.24
    benzyl alcohol 12.3
    2-ethylhexanol 3.38
    isooctanol 3.14
    dipropyl ether 5.02
    1,2-dichlorobenzene 18.45
    ethyl lactate 13.36
    propylene carbonate 45.63
    n-methylformamide 24.65
    2-pentanol 2.06
    n-pentane 0.15
    1-propoxy-2-propanol 18.36
    1-methoxy-2-propyl acetate 30.87
    2-(2-methoxypropoxy) propanol 24.07
    mesitylene 2.02
    ε-caprolactone 43.66
    p-cymene 3.08
    epichlorohydrin 102.36
    1,1,1-trichloroethane 26.9
    2-aminoethanol 4.18
    morpholine-4-carbaldehyde 90.58
    sulfolane 130.28
    2,2,4-trimethylpentane 0.17
    2-methyltetrahydrofuran 25.48
    n-hexyl acetate 14.83
    isooctane 0.09
    2-(2-butoxyethoxy)ethanol 24.44
    sec-butyl acetate 10.68
    tert-butyl acetate 11.86
    decalin 0.35
    glycerin 9.0
    diglyme 41.65
    acrylic acid 24.81
    isopropyl myristate 5.85
    n-butyric acid 18.94
    acetyl acetate 17.21
    di(2-ethylhexyl) phthalate 12.06
    ethyl propionate 15.39
    nitromethane 67.72
    1,2-diethoxyethane 12.81
    benzonitrile 16.31
    trioctyl phosphate 6.58
    1-bromopropane 9.93
    gamma-valerolactone 108.98
    n-decanol 2.29
    triethyl phosphate 10.76
    4-methyl-2-pentanol 1.8
    propionitrile 9.08
    vinylene carbonate 48.93
    1,1,2-trichlorotrifluoroethane 91.44
    DMS 27.61
    cumene 2.57
    2-octanol 2.1
    2-hexanone 13.74
    octyl acetate 8.41
    limonene 3.53
    1,2-dimethoxyethane 25.81
    ethyl orthosilicate 8.9
    tributyl phosphate 8.65
    diacetone alcohol 16.87
    N,N-dimethylaniline 9.48
    acrylonitrile 17.47
    aniline 13.34
    1,3-propanediol 5.89
    bromobenzene 17.3
    dibromomethane 32.82
    1,1,2,2-tetrachloroethane 83.41
    2-methyl-cyclohexyl acetate 15.51
    tetrabutyl urea 13.39
    diisobutyl methanol 2.1
    2-phenylethanol 14.63
    styrene 4.74
    dioctyl adipate 13.2
    dimethyl sulfate 54.67
    ethyl butyrate 14.19
    methyl lactate 23.1
    butyl lactate 15.95
    diethyl carbonate 11.42
    propanediol butyl ether 13.41
    triethyl orthoformate 11.94
    p-tert-butyltoluene 2.61
    methyl 4-tert-butylbenzoate 21.64
    morpholine 31.87
    tert-butylamine 1.17
    n-dodecanol 1.62
    dimethoxymethane 31.07
    ethylene carbonate 32.36
    cyrene 33.49
    2-ethoxyethyl acetate 26.8
    2-ethylhexyl acetate 14.55
    1,2,4-trichlorobenzene 33.23
    4-methylpyridine 34.21
    dibutyl ether 3.74
    2,6-dimethyl-4-heptanol 2.1
    DEF 27.64
    dimethyl isosorbide 52.33
    tetrachloroethylene 38.95
    eugenol 21.14
    triacetin 26.48
    span 80 17.69
    1,4-butanediol 2.61
    1,1-dichloroethane 24.61
    2-methyl-1-pentanol 3.84
    methyl formate 22.66
    2-methyl-1-butanol 3.81
    n-decane 0.22
    butyronitrile 7.55
    3,7-dimethyl-1-octanol 3.41
    1-chlorooctane 1.8
    1-chlorotetradecane 0.79
    n-nonane 0.17
    undecane 0.16
    tert-butylcyclohexane 0.28
    cyclooctane 0.12
    cyclopentanol 9.22
    tetrahydropyran 14.86
    tert-amyl methyl ether 4.31
    2,5,8-trioxanonane 30.51
    1-hexene 1.26
    2-isopropoxyethanol 10.25
    2,2,2-trifluoroethanol 12.69
    methyl butyrate 20.22

    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