(E,E)-Boviquinone 3

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  • Identifiers

    CAS number
    34198-83-9

    Molecular formula
    C21H28O4

    SMILES
    CC(=CCC/C(=C/CC/C(=C/CC1=C(C(=O)C=C(C1=O)O)O)/C)/C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 52.19%
    Sweet 50.23%
    Floral 45.52%
    Citrus 39.87%
    Woody 39.07%
    Spicy 32.57%
    Herbal 32.14%
    Waxy 31.07%
    Fresh 30.75%
    Green 27.64%

     

    Flavor
    Herbal 43.48%
    Spicy 35.62%
    Bitter 31.73%
    Woody 30.33%
    Spice 23.26%
    Fresh 22.38%
    Minty 22.37%
    Balsam 22.08%
    Celery 22.07%
    Lovage 21.1%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    5.4

    pKa est.
    7.76 (neutral)

    Molecular weight
    344.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    432°C

    Melting point expt.

    • 98 - 100 °C

    Flash point

    • 204.57 ˚C est.

  • Synonyms

    • (E,E)-Boviquinone 3
    • CHEMBL3416168
    • SCHEMBL29459305
    • CHEBI:174652
    • DTXSID401119737
    • BDBM50078879
    • 2,5-Dihydroxy-3-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrienyl]-2,5-cyclohexadiene-1,4-dione
    • 2,5-DIHYDROXY-3-[(2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10-TRIEN-1-YL]CYCLOHEXA-2,5-DIENE-1,4-DIONE
    • 34198-83-9
    • 2,5-dihydroxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione
    • 34198-83-9

  • Applications

    (E,E)-Boviquinone 3 is a redox-active quinone primarily encountered as an intermediate in organic synthesis and as a reference material for redox studies. In industrial manufacturing it can serve as a building block for specialty chemicals; in polymer and coating technologies it may function as an additive or pigment precursor and as a stabilizer in formulations; its redox properties also make it of interest for electronics-related applications and for redox mediator roles in analytical sensors. Use is typically determined by formulation engineers and is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 26.29
    methanol 25.7
    isopropanol 14.41
    water 0.01
    ethyl acetate 37.09
    n-propanol 33.05
    acetone 23.15
    n-butanol 29.04
    acetonitrile 5.83
    DMF 69.21
    toluene 19.82
    isobutanol 16.71
    1,4-dioxane 38.57
    methyl acetate 31.43
    THF 162.99
    2-butanone 65.52
    n-pentanol 27.05
    sec-butanol 31.06
    n-hexane 1.03
    ethylene glycol 0.84
    NMP 106.02
    cyclohexane 1.09
    DMSO 43.59
    n-butyl acetate 24.01
    n-octanol 7.01
    chloroform 64.95
    n-propyl acetate 24.59
    acetic acid 16.95
    dichloromethane 55.09
    cyclohexanone 68.66
    propylene glycol 4.72
    isopropyl acetate 25.48
    DMAc 195.53
    2-ethoxyethanol 51.65
    isopentanol 24.19
    n-heptane 0.5
    ethyl formate 9.16
    1,2-dichloroethane 35.43
    n-hexanol 19.55
    2-methoxyethanol 57.59
    isobutyl acetate 15.95
    tetrachloromethane 5.11
    n-pentyl acetate 19.44
    transcutol 170.2
    n-heptanol 11.19
    ethylbenzene 11.68
    MIBK 27.38
    2-propoxyethanol 56.74
    tert-butanol 22.62
    MTBE 29.75
    2-butoxyethanol 36.05
    propionic acid 15.5
    o-xylene 13.31
    formic acid 4.91
    diethyl ether 27.68
    m-xylene 13.41
    p-xylene 13.08
    chlorobenzene 17.45
    dimethyl carbonate 13.57
    n-octane 0.3
    formamide 11.52
    cyclopentanone 83.75
    2-pentanone 45.52
    anisole 35.4
    cyclopentyl methyl ether 52.93
    gamma-butyrolactone 62.83
    1-methoxy-2-propanol 59.75
    pyridine 53.08
    3-pentanone 38.14
    furfural 39.73
    n-dodecane 0.2
    diethylene glycol 17.03
    diisopropyl ether 5.85
    tert-amyl alcohol 36.03
    acetylacetone 35.62
    n-hexadecane 0.24
    acetophenone 36.69
    methyl propionate 40.53
    isopentyl acetate 27.58
    trichloroethylene 85.41
    n-nonanol 8.17
    cyclohexanol 21.75
    benzyl alcohol 28.12
    2-ethylhexanol 11.58
    isooctanol 10.14
    dipropyl ether 12.09
    1,2-dichlorobenzene 17.67
    ethyl lactate 15.27
    propylene carbonate 26.3
    n-methylformamide 18.01
    2-pentanol 20.32
    n-pentane 0.72
    1-propoxy-2-propanol 40.41
    1-methoxy-2-propyl acetate 43.08
    2-(2-methoxypropoxy) propanol 40.13
    mesitylene 6.54
    ε-caprolactone 61.62
    p-cymene 5.8
    epichlorohydrin 107.28
    1,1,1-trichloroethane 24.58
    2-aminoethanol 6.52
    morpholine-4-carbaldehyde 81.89
    sulfolane 78.35
    2,2,4-trimethylpentane 1.08
    2-methyltetrahydrofuran 87.56
    n-hexyl acetate 23.51
    isooctane 0.58
    2-(2-butoxyethoxy)ethanol 50.98
    sec-butyl acetate 24.48
    tert-butyl acetate 34.6
    decalin 1.34
    glycerin 7.59
    diglyme 97.56
    acrylic acid 10.41
    isopropyl myristate 7.54
    n-butyric acid 28.76
    acetyl acetate 14.02
    di(2-ethylhexyl) phthalate 10.23
    ethyl propionate 25.89
    nitromethane 29.18
    1,2-diethoxyethane 37.8
    benzonitrile 12.7
    trioctyl phosphate 5.96
    1-bromopropane 21.9
    gamma-valerolactone 111.17
    n-decanol 5.15
    triethyl phosphate 12.85
    4-methyl-2-pentanol 12.38
    propionitrile 12.4
    vinylene carbonate 18.31
    1,1,2-trichlorotrifluoroethane 51.76
    DMS 18.13
    cumene 8.15
    2-octanol 6.34
    2-hexanone 33.69
    octyl acetate 9.95
    limonene 8.06
    1,2-dimethoxyethane 71.61
    ethyl orthosilicate 14.05
    tributyl phosphate 7.42
    diacetone alcohol 52.22
    N,N-dimethylaniline 27.06
    acrylonitrile 12.93
    aniline 28.42
    1,3-propanediol 14.75
    bromobenzene 16.35
    dibromomethane 31.41
    1,1,2,2-tetrachloroethane 78.1
    2-methyl-cyclohexyl acetate 24.55
    tetrabutyl urea 11.85
    diisobutyl methanol 6.72
    2-phenylethanol 25.07
    styrene 12.88
    dioctyl adipate 15.16
    dimethyl sulfate 24.76
    ethyl butyrate 21.2
    methyl lactate 17.48
    butyl lactate 19.93
    diethyl carbonate 11.95
    propanediol butyl ether 23.15
    triethyl orthoformate 19.17
    p-tert-butyltoluene 5.8
    methyl 4-tert-butylbenzoate 30.11
    morpholine 90.42
    tert-butylamine 11.04
    n-dodecanol 3.21
    dimethoxymethane 60.13
    ethylene carbonate 14.66
    cyrene 44.8
    2-ethoxyethyl acetate 35.82
    2-ethylhexyl acetate 21.68
    1,2,4-trichlorobenzene 26.05
    4-methylpyridine 54.34
    dibutyl ether 8.66
    2,6-dimethyl-4-heptanol 6.72
    DEF 64.61
    dimethyl isosorbide 78.88
    tetrachloroethylene 36.86
    eugenol 30.53
    triacetin 26.85
    span 80 26.44
    1,4-butanediol 5.42
    1,1-dichloroethane 28.47
    2-methyl-1-pentanol 29.07
    methyl formate 9.09
    2-methyl-1-butanol 28.38
    n-decane 0.45
    butyronitrile 13.6
    3,7-dimethyl-1-octanol 8.99
    1-chlorooctane 3.53
    1-chlorotetradecane 1.03
    n-nonane 0.36
    undecane 0.29
    tert-butylcyclohexane 1.35
    cyclooctane 0.43
    cyclopentanol 21.18
    tetrahydropyran 56.53
    tert-amyl methyl ether 33.11
    2,5,8-trioxanonane 62.47
    1-hexene 7.18
    2-isopropoxyethanol 39.42
    2,2,2-trifluoroethanol 4.25
    methyl butyrate 32.91

    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