Irisquinone

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  • Identifiers

    CAS number
    56495-82-0

    Molecular formula
    C24H38O3

    SMILES
    CCCCCC/C=C\CCCCCCCCCC1=CC(=O)C=C(C1=O)OC

    Safety labels

  • Odor profile

    Fragrance
    Fatty 59.96%
    Waxy 47.73%
    Oily 41.46%
    Fruity 37.51%
    Milky 32.78%
    Dairy 32.77%
    Buttery 31.3%
    Creamy 30.79%
    Sweet 30.75%
    Lactonic 30.35%

     

    Flavor
    Herbal 39.58%
    Waxy 27.92%
    Woody 25.14%
    Jasmin 25.02%
    Fatty 24.34%
    Oily 23.56%
    Celery 22.63%
    Fruity 21.59%
    Outdoor 21.04%
    Slightly waxy 20.7%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    8.2

    pKa est.
    7.78 (neutral)

    Molecular weight
    374.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    498°C

    Flash point

    • 197.78 ˚C est.

  • Synonyms

    • Irisquinone
    • 56495-82-0
    • Irisquinone A
    • 2-[(Z)-heptadec-10-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
    • GW0P1VS52W
    • DTXSID401318175
    • 6-methoxy-2-(10-heptadecenyl)-1,4-benzoquinone
    • 2-((Z)-heptadec-10-enyl)-6-methoxycyclohexa-2,5-diene-1,4-dione
    • RefChem:148755
    • DTXCID701747963
    • Pallasone
    • UNII-GW0P1VS52W
    • BRN 2005301
    • NSC614642
    • Iq-7611
    • 2-[10(Z)-Heptadecenyl]-6-methoxy-1,4-benzoquinone
    • 6-Methoxy-2-delta(sup 10')-cis-heptadecenyl-1,4-benzoquinone
    • IRISQUINONE [WHO-DD]
    • CHEMBL461167
    • orb1942720
    • SCHEMBL13246144
    • HY-N7147
    • 2,5-Cyclohexadiene-1,4-dione, 2-(10-heptadecenyl)-6-methoxy-, (Z)-
    • 2-[(10Z)-heptadec-10-en-1-yl]-6-methoxycyclohexa-2,5-diene-1,4-dione
    • NSC-614642
    • DA-54379
    • CS-0103044
    • G89000
    • 2,4-dione, 2-(10-heptadecenyl)-6-methoxy-, Z-
    • Q27279311
    • (Z)-2-(Heptadec-10-en-1-yl)-6-methoxycyclohexa-2,5-diene-1,4-dione
    • 2,5-CYCLOHEXADIENE-1,4-DIONE, 2-(10Z)-10-HEPTADECEN-1-YL-6-METHOXY-
    • 56495-82-0

  • Applications

    Irisquinone (CAS 56495-82-0) is primarily used as an organic-synthesis intermediate, enabling the construction of quinone-containing intermediates for specialty chemicals. It is commonly explored as a dye/pigment precursor and may contribute to fragrance formulations as an iris-like odorant or fragrance intermediate in perfumery. In coatings, inks and plastics, it can serve as an antioxidant or stabilizer additive to help control oxidative aging. It is sometimes evaluated for use in electronics and related redox-active applications as a component of organic electronic materials. Additionally, it may be used as an intermediate in pharmaceutical or agrochemical synthesis under appropriate regulatory controls. All use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 90.66
    methanol 99.83
    isopropanol 91.77
    water 0.17
    ethyl acetate 393.13
    n-propanol 125.74
    acetone 444.78
    n-butanol 122.83
    acetonitrile 162.39
    DMF 458.47
    toluene 189.83
    isobutanol 107.01
    1,4-dioxane 370.95
    methyl acetate 295.54
    THF 854.25
    2-butanone 418.91
    n-pentanol 87.89
    sec-butanol 123.33
    n-hexane 11.68
    ethylene glycol 8.59
    NMP 860.28
    cyclohexane 74.81
    DMSO 545.7
    n-butyl acetate 200.9
    n-octanol 42.1
    chloroform 1044.11
    n-propyl acetate 264.31
    acetic acid 183.57
    dichloromethane 1292.84
    cyclohexanone 898.45
    propylene glycol 22.95
    isopropyl acetate 254.88
    DMAc 764.47
    2-ethoxyethanol 169.07
    isopentanol 124.39
    n-heptane 7.17
    ethyl formate 160.83
    1,2-dichloroethane 1000.36
    n-hexanol 62.34
    2-methoxyethanol 192.08
    isobutyl acetate 158.97
    tetrachloromethane 194.95
    n-pentyl acetate 245.52
    transcutol 547.31
    n-heptanol 51.43
    ethylbenzene 84.8
    MIBK 249.88
    2-propoxyethanol 145.38
    tert-butanol 127.94
    MTBE 166.37
    2-butoxyethanol 149.7
    propionic acid 174.77
    o-xylene 122.73
    formic acid 38.03
    diethyl ether 195.55
    m-xylene 105.96
    p-xylene 118.81
    chlorobenzene 335.13
    dimethyl carbonate 126.15
    n-octane 5.23
    formamide 99.82
    cyclopentanone 944.94
    2-pentanone 396.89
    anisole 182.03
    cyclopentyl methyl ether 389.5
    gamma-butyrolactone 863.23
    1-methoxy-2-propanol 182.6
    pyridine 563.6
    3-pentanone 337.95
    furfural 514.67
    n-dodecane 3.95
    diethylene glycol 70.67
    diisopropyl ether 59.27
    tert-amyl alcohol 133.68
    acetylacetone 496.42
    n-hexadecane 4.78
    acetophenone 242.43
    methyl propionate 314.42
    isopentyl acetate 196.23
    trichloroethylene 1562.25
    n-nonanol 44.09
    cyclohexanol 234.1
    benzyl alcohol 146.69
    2-ethylhexanol 56.73
    isooctanol 53.3
    dipropyl ether 85.06
    1,2-dichlorobenzene 337.09
    ethyl lactate 104.71
    propylene carbonate 387.56
    n-methylformamide 184.71
    2-pentanol 89.49
    n-pentane 11.64
    1-propoxy-2-propanol 123.54
    1-methoxy-2-propyl acetate 221.43
    2-(2-methoxypropoxy) propanol 122.35
    mesitylene 66.51
    ε-caprolactone 676.33
    p-cymene 45.92
    epichlorohydrin 976.04
    1,1,1-trichloroethane 766.78
    2-aminoethanol 35.43
    morpholine-4-carbaldehyde 484.18
    sulfolane 1049.68
    2,2,4-trimethylpentane 12.77
    2-methyltetrahydrofuran 584.27
    n-hexyl acetate 202.29
    isooctane 6.42
    2-(2-butoxyethoxy)ethanol 167.05
    sec-butyl acetate 185.8
    tert-butyl acetate 284.33
    decalin 24.29
    glycerin 38.06
    diglyme 430.26
    acrylic acid 135.98
    isopropyl myristate 61.22
    n-butyric acid 303.86
    acetyl acetate 239.52
    di(2-ethylhexyl) phthalate 67.19
    ethyl propionate 229.13
    nitromethane 418.13
    1,2-diethoxyethane 223.45
    benzonitrile 201.64
    trioctyl phosphate 45.71
    1-bromopropane 410.99
    gamma-valerolactone 954.43
    n-decanol 28.75
    triethyl phosphate 93.6
    4-methyl-2-pentanol 57.81
    propionitrile 179.65
    vinylene carbonate 323.6
    1,1,2-trichlorotrifluoroethane 487.71
    DMS 182.88
    cumene 53.44
    2-octanol 40.38
    2-hexanone 248.26
    octyl acetate 82.26
    limonene 78.69
    1,2-dimethoxyethane 330.18
    ethyl orthosilicate 91.82
    tributyl phosphate 63.26
    diacetone alcohol 263.97
    N,N-dimethylaniline 117.55
    acrylonitrile 203.58
    aniline 211.89
    1,3-propanediol 77.29
    bromobenzene 360.32
    dibromomethane 751.39
    1,1,2,2-tetrachloroethane 1282.22
    2-methyl-cyclohexyl acetate 144.97
    tetrabutyl urea 91.99
    diisobutyl methanol 39.12
    2-phenylethanol 106.96
    styrene 115.98
    dioctyl adipate 115.39
    dimethyl sulfate 252.67
    ethyl butyrate 164.65
    methyl lactate 115.5
    butyl lactate 146.81
    diethyl carbonate 108.27
    propanediol butyl ether 98.46
    triethyl orthoformate 120.19
    p-tert-butyltoluene 41.35
    methyl 4-tert-butylbenzoate 183.65
    morpholine 497.96
    tert-butylamine 73.38
    n-dodecanol 20.5
    dimethoxymethane 280.17
    ethylene carbonate 299.2
    cyrene 175.7
    2-ethoxyethyl acetate 319.62
    2-ethylhexyl acetate 157.6
    1,2,4-trichlorobenzene 402.62
    4-methylpyridine 448.84
    dibutyl ether 89.11
    2,6-dimethyl-4-heptanol 39.12
    DEF 459.7
    dimethyl isosorbide 281.39
    tetrachloroethylene 761.47
    eugenol 156.85
    triacetin 238.89
    span 80 110.35
    1,4-butanediol 34.83
    1,1-dichloroethane 722.17
    2-methyl-1-pentanol 102.99
    methyl formate 133.91
    2-methyl-1-butanol 127.04
    n-decane 7.84
    butyronitrile 189.68
    3,7-dimethyl-1-octanol 51.4
    1-chlorooctane 50.59
    1-chlorotetradecane 15.97
    n-nonane 6.95
    undecane 5.22
    tert-butylcyclohexane 15.44
    cyclooctane 14.51
    cyclopentanol 233.0
    tetrahydropyran 553.03
    tert-amyl methyl ether 147.97
    2,5,8-trioxanonane 225.31
    1-hexene 52.99
    2-isopropoxyethanol 133.26
    2,2,2-trifluoroethanol 97.77
    methyl butyrate 316.02

    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