Benzoquinonium

Overview IFRA Request a quote

  • Identifiers

    CAS number
    7554-16-7

    Molecular formula
    C34H50N4O2+2

    SMILES
    CC[N+](CC)(CCCNC1=CC(=O)C(=CC1=O)NCCC[N+](CC)(CC)CC2=CC=CC=C2)CC3=CC=CC=C3

    Safety labels

  • Odor profile

    Fragrance
    Savory 31.26%
    Odorless 30.66%
    Meaty 29.32%
    Cooling 29.1%
    Animal 25.13%
    Mint 23.7%
    Fishy 23.61%
    Spicy 23.31%
    Fresh 23.08%
    Roasted 22.79%

     

    Flavor
    Bitter 44.18%
    Bland 24.14%
    Odorless 22.77%
    Herbal 19.64%
    Cedarleaf 19.62%
    Mild 19.07%
    Nitrile 19.01%
    Oriental 18.56%
    Lovage 18.39%
    Heather 18.36%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.7

    pKa est.
    6.87 (neutral)

    Molecular weight
    546.8 g/mol

    Flash point

    • 168.15 ˚C est.

  • Synonyms

    • Benzoquinonium
    • 7554-16-7
    • T91WJ82JOZ
    • (2,5-benzoquinonylenebisiminotrimethylene)bis(benzyldiethylammonium)
    • RefChem:590800
    • Benzenemethanaminium, N,N'-((3,6-dioxo-1,4-cyclohexadiene-1,4-diyl)bis(imino-3,1-propanediyl))bis(N,N-diethyl)-
    • 9025-57-4
    • Xylanase, endo-1,4-b-
    • benzyl-[3-[[4-[3-[benzyl(diethyl)azaniumyl]propylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propyl]-diethylazanium
    • UNII-T91WJ82JOZ
    • Pentosanase
    • benzoquinonium-dibromide
    • Tocris-0424
    • BENZOQUINONIUM ION
    • endo-1,4-|A-xylanase
    • BENZOQUINONIUM CATION
    • 1,4-b-D-Xylan xylanohydrolase
    • 311-09-1 (di-Chloride)
    • CHEMBL1358790
    • SCHEMBL12648552
    • DTXSID60997003
    • CHEBI:173301
    • YERABYSOHUZTPQ-UHFFFAOYSA-P
    • C34H50N4O2+2
    • NCGC00024582-01
    • NCGC00163229-01
    • E.C. 3.2.1.8
    • BRD-K18772613-303-02-4
    • Q27289827
    • Benzenemethanaminium, N,N'-((3,6-dioxo-1,4-cyclohexadiene-1,4-diyl)bis(imino-3,1-propanediyl))bis(N,N-diethyl-
    • benzyl({3-[(4-{[3-(benzyldiethylazaniumyl)propyl]amino}-3,6-dioxocyclohexa-1,4-dien-1-yl)amino]propyl})diethylazanium
    • benzyl-[3-[[4-[3-[benzyl(diethyl)ammonio]propylamino]-3,6-dioxo-cyclohexa-1,4-dien-1-yl]amino]propyl]-diethyl-ammonium
    • N,N'-((3,6-DIOXO-1,4-CYCLOHEXADIENE-1,4-DIYL)BIS(IMINO-3,1-PROPANEDIYL))BIS(N,N-DIETHYLBENZENEMETHANAMINIUM
    • N~1~,N~4~-Bis{3-[benzyl(diethyl)azaniumyl]propyl}-3,6-bis(oxidaniumylidene)cyclohexa-1,4-diene-1,4-bis(aminide)
    • N~1~,N~4~-Bis{3-[benzyldi(ethyl)azaniumyl]propyl}-3,6-bis(oxidaniumylidene)cyclohexa-1,4-diene-1,4-bis(aminide)
    • 9025-57-4

  • Applications

    Benzoquinonium (CAS 7554-16-7) is a quaternary ammonium salt commonly used as a surfactant in industrial and consumer formulations; it may function as a cationic conditioning agent in cosmetics and personal care products; it may be employed in disinfectant or antimicrobial formulations where permitted; it can serve as a specialty intermediate in organic synthesis and as a functional additive in coatings and inks; in textile processing it may be used as a finishing agent to impart softness and antistatic properties.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.35
    methanol 1.85
    isopropanol 0.97
    water 0.02
    ethyl acetate 5.04
    n-propanol 2.09
    acetone 5.36
    n-butanol 1.87
    acetonitrile 1.12
    DMF 11.64
    toluene 6.45
    isobutanol 1.62
    1,4-dioxane 6.88
    methyl acetate 4.94
    THF 21.46
    2-butanone 8.84
    n-pentanol 2.61
    sec-butanol 1.96
    n-hexane 0.36
    ethylene glycol 0.26
    NMP 38.17
    cyclohexane 0.44
    DMSO 8.42
    n-butyl acetate 3.64
    n-octanol 1.4
    chloroform 64.14
    n-propyl acetate 4.51
    acetic acid 5.6
    dichloromethane 45.84
    cyclohexanone 20.44
    propylene glycol 0.61
    isopropyl acetate 3.68
    DMAc 41.34
    2-ethoxyethanol 5.77
    isopentanol 1.72
    n-heptane 0.27
    ethyl formate 4.16
    1,2-dichloroethane 16.88
    n-hexanol 1.53
    2-methoxyethanol 4.47
    isobutyl acetate 3.11
    tetrachloromethane 7.74
    n-pentyl acetate 4.89
    transcutol 9.52
    n-heptanol 1.83
    ethylbenzene 2.68
    MIBK 3.72
    2-propoxyethanol 5.79
    tert-butanol 1.19
    MTBE 2.53
    2-butoxyethanol 5.7
    propionic acid 3.83
    o-xylene 3.62
    formic acid 2.28
    diethyl ether 2.61
    m-xylene 3.26
    p-xylene 3.58
    chlorobenzene 10.57
    dimethyl carbonate 4.69
    n-octane 0.15
    formamide 3.08
    cyclopentanone 25.25
    2-pentanone 6.57
    anisole 4.6
    cyclopentyl methyl ether 8.45
    gamma-butyrolactone 25.47
    1-methoxy-2-propanol 4.16
    pyridine 14.54
    3-pentanone 7.33
    furfural 21.02
    n-dodecane 0.09
    diethylene glycol 2.32
    diisopropyl ether 0.79
    tert-amyl alcohol 2.35
    acetylacetone 8.13
    n-hexadecane 0.1
    acetophenone 7.71
    methyl propionate 6.86
    isopentyl acetate 3.77
    trichloroethylene 48.51
    n-nonanol 1.64
    cyclohexanol 3.19
    benzyl alcohol 5.06
    2-ethylhexanol 1.54
    isooctanol 1.62
    dipropyl ether 2.31
    1,2-dichlorobenzene 10.17
    ethyl lactate 3.42
    propylene carbonate 11.63
    n-methylformamide 4.56
    2-pentanol 1.36
    n-pentane 0.25
    1-propoxy-2-propanol 4.67
    1-methoxy-2-propyl acetate 5.99
    2-(2-methoxypropoxy) propanol 5.25
    mesitylene 1.45
    ε-caprolactone 17.27
    p-cymene 1.27
    epichlorohydrin 28.97
    1,1,1-trichloroethane 17.03
    2-aminoethanol 0.93
    morpholine-4-carbaldehyde 18.97
    sulfolane 33.13
    2,2,4-trimethylpentane 0.24
    2-methyltetrahydrofuran 12.09
    n-hexyl acetate 4.02
    isooctane 0.09
    2-(2-butoxyethoxy)ethanol 5.41
    sec-butyl acetate 3.5
    tert-butyl acetate 3.78
    decalin 0.38
    glycerin 1.2
    diglyme 12.25
    acrylic acid 3.93
    isopropyl myristate 1.32
    n-butyric acid 5.82
    acetyl acetate 4.27
    di(2-ethylhexyl) phthalate 2.46
    ethyl propionate 4.53
    nitromethane 8.63
    1,2-diethoxyethane 4.23
    benzonitrile 4.13
    trioctyl phosphate 1.45
    1-bromopropane 7.62
    gamma-valerolactone 32.17
    n-decanol 0.99
    triethyl phosphate 3.25
    4-methyl-2-pentanol 0.96
    propionitrile 2.1
    vinylene carbonate 11.97
    1,1,2-trichlorotrifluoroethane 28.47
    DMS 4.44
    cumene 1.61
    2-octanol 1.13
    2-hexanone 6.25
    octyl acetate 1.89
    limonene 1.84
    1,2-dimethoxyethane 9.82
    ethyl orthosilicate 3.28
    tributyl phosphate 1.82
    diacetone alcohol 5.14
    N,N-dimethylaniline 3.94
    acrylonitrile 2.82
    aniline 6.23
    1,3-propanediol 1.49
    bromobenzene 11.5
    dibromomethane 24.42
    1,1,2,2-tetrachloroethane 41.96
    2-methyl-cyclohexyl acetate 4.42
    tetrabutyl urea 3.02
    diisobutyl methanol 0.78
    2-phenylethanol 3.85
    styrene 3.12
    dioctyl adipate 2.73
    dimethyl sulfate 11.56
    ethyl butyrate 3.94
    methyl lactate 4.1
    butyl lactate 4.49
    diethyl carbonate 2.62
    propanediol butyl ether 3.41
    triethyl orthoformate 4.28
    p-tert-butyltoluene 1.15
    methyl 4-tert-butylbenzoate 6.88
    morpholine 10.45
    tert-butylamine 0.74
    n-dodecanol 0.62
    dimethoxymethane 8.32
    ethylene carbonate 8.83
    cyrene 11.02
    2-ethoxyethyl acetate 7.74
    2-ethylhexyl acetate 3.67
    1,2,4-trichlorobenzene 14.99
    4-methylpyridine 13.08
    dibutyl ether 1.6
    2,6-dimethyl-4-heptanol 0.78
    DEF 10.24
    dimethyl isosorbide 11.0
    tetrachloroethylene 27.31
    eugenol 6.0
    triacetin 6.45
    span 80 4.24
    1,4-butanediol 1.04
    1,1-dichloroethane 15.49
    2-methyl-1-pentanol 2.84
    methyl formate 4.31
    2-methyl-1-butanol 2.27
    n-decane 0.21
    butyronitrile 2.2
    3,7-dimethyl-1-octanol 1.22
    1-chlorooctane 1.12
    1-chlorotetradecane 0.34
    n-nonane 0.18
    undecane 0.13
    tert-butylcyclohexane 0.29
    cyclooctane 0.19
    cyclopentanol 4.34
    tetrahydropyran 8.74
    tert-amyl methyl ether 3.45
    2,5,8-trioxanonane 7.38
    1-hexene 1.47
    2-isopropoxyethanol 4.77
    2,2,2-trifluoroethanol 4.09
    methyl butyrate 6.29

    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