Aethiopinone

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  • Identifiers

    CAS number
    79491-58-0

    Molecular formula
    C20H24O2

    SMILES
    CC1=C(C2=C(C=C1)C=C(C(=O)C2=O)C(C)C)CCCC(=C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 49.09%
    Woody 41.94%
    Herbal 39.96%
    Spicy 39.12%
    Sweet 38.58%
    Dry 36.04%
    Floral 32.71%
    Fresh 29.35%
    Citrus 28.78%
    Tobacco 26.82%

     

    Flavor
    Bitter 56.16%
    Herbal 31.29%
    Lovage 20.71%
    Cedarleaf 19.86%
    Basil 19.65%
    Woody 19.42%
    Outdoor 19.06%
    Parsley 19.01%
    Heather 18.73%
    Broom 18.6%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    5.5

    pKa est.
    6.54 (neutral)

    Molecular weight
    296.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    429°C

    Flash point

    • 181.61 ˚C est.

  • Synonyms

    • Aethiopinone
    • 79491-58-0
    • 7-methyl-8-(4-methylpent-4-enyl)-3-propan-2-ylnaphthalene-1,2-dione
    • DTXSID00229714
    • RefChem:109983
    • DTXCID50152205
    • 1,2-Naphthalenedione, 7-methyl-3-(1-methylethyl)-8-(4-methyl-4-pentenyl)-
    • 7-methyl-8-(4-methylpent-4-en-1-yl)-3-(propan-2-yl)naphthalene-1,2-dione
    • 79491-58-0

  • Applications

    Aethiopinone (CAS 79491-58-0) is primarily of interest as a natural-product derived scaffold and a building block in organic synthesis; typical applications include acting as an intermediate in the preparation of pharmaceuticals and specialty chemicals, and serving as a research reagent in medicinal chemistry and natural-product studies; it may be considered for cosmetics and personal-care formulations as an antioxidant or functional ingredient where allowed by regulations; in materials-enabled sectors, it can be explored as a redox-active additive for coatings, inks, or polymer formulations; overall, use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 332.21
    methanol 228.27
    isopropanol 301.55
    water 0.04
    ethyl acetate 605.32
    n-propanol 381.22
    acetone 603.61
    n-butanol 465.08
    acetonitrile 216.7
    DMF 1350.92
    toluene 605.88
    isobutanol 342.1
    1,4-dioxane 755.73
    methyl acetate 494.93
    THF 1079.37
    2-butanone 766.68
    n-pentanol 251.93
    sec-butanol 337.83
    n-hexane 30.72
    ethylene glycol 29.02
    NMP 861.1
    cyclohexane 48.61
    DMSO 289.29
    n-butyl acetate 384.05
    n-octanol 65.48
    chloroform 1190.94
    n-propyl acetate 286.31
    acetic acid 189.5
    dichloromethane 1137.12
    cyclohexanone 952.77
    propylene glycol 66.22
    isopropyl acetate 463.55
    DMAc 1180.44
    2-ethoxyethanol 328.27
    isopentanol 489.27
    n-heptane 10.23
    ethyl formate 209.43
    1,2-dichloroethane 1123.4
    n-hexanol 292.52
    2-methoxyethanol 595.41
    isobutyl acetate 206.44
    tetrachloromethane 115.45
    n-pentyl acetate 234.09
    transcutol 1053.61
    n-heptanol 106.12
    ethylbenzene 204.51
    MIBK 474.73
    2-propoxyethanol 573.65
    tert-butanol 357.25
    MTBE 556.25
    2-butoxyethanol 246.21
    propionic acid 187.1
    o-xylene 260.99
    formic acid 46.19
    diethyl ether 619.66
    m-xylene 343.73
    p-xylene 221.28
    chlorobenzene 588.15
    dimethyl carbonate 249.24
    n-octane 6.38
    formamide 117.91
    cyclopentanone 898.73
    2-pentanone 716.98
    anisole 387.91
    cyclopentyl methyl ether 646.9
    gamma-butyrolactone 662.04
    1-methoxy-2-propanol 582.97
    pyridine 896.17
    3-pentanone 543.94
    furfural 522.0
    n-dodecane 4.26
    diethylene glycol 297.14
    diisopropyl ether 182.89
    tert-amyl alcohol 363.56
    acetylacetone 599.71
    n-hexadecane 5.23
    acetophenone 322.47
    methyl propionate 548.12
    isopentyl acetate 423.26
    trichloroethylene 1878.71
    n-nonanol 67.07
    cyclohexanol 405.95
    benzyl alcohol 302.97
    2-ethylhexanol 150.02
    isooctanol 100.97
    dipropyl ether 150.16
    1,2-dichlorobenzene 454.75
    ethyl lactate 120.23
    propylene carbonate 342.56
    n-methylformamide 364.71
    2-pentanol 345.92
    n-pentane 36.07
    1-propoxy-2-propanol 370.37
    1-methoxy-2-propyl acetate 492.34
    2-(2-methoxypropoxy) propanol 232.44
    mesitylene 159.45
    ε-caprolactone 687.35
    p-cymene 80.01
    epichlorohydrin 1309.68
    1,1,1-trichloroethane 788.66
    2-aminoethanol 112.59
    morpholine-4-carbaldehyde 857.03
    sulfolane 563.39
    2,2,4-trimethylpentane 24.16
    2-methyltetrahydrofuran 853.08
    n-hexyl acetate 252.8
    isooctane 20.04
    2-(2-butoxyethoxy)ethanol 335.24
    sec-butyl acetate 259.68
    tert-butyl acetate 471.1
    decalin 30.66
    glycerin 86.32
    diglyme 649.74
    acrylic acid 145.77
    isopropyl myristate 89.49
    n-butyric acid 379.04
    acetyl acetate 280.26
    di(2-ethylhexyl) phthalate 95.05
    ethyl propionate 285.98
    nitromethane 407.1
    1,2-diethoxyethane 470.28
    benzonitrile 310.58
    trioctyl phosphate 61.8
    1-bromopropane 618.89
    gamma-valerolactone 1099.3
    n-decanol 49.42
    triethyl phosphate 103.98
    4-methyl-2-pentanol 222.46
    propionitrile 326.34
    vinylene carbonate 319.42
    1,1,2-trichlorotrifluoroethane 464.39
    DMS 295.99
    cumene 112.88
    2-octanol 77.76
    2-hexanone 353.35
    octyl acetate 105.85
    limonene 114.84
    1,2-dimethoxyethane 636.67
    ethyl orthosilicate 108.45
    tributyl phosphate 81.92
    diacetone alcohol 467.4
    N,N-dimethylaniline 216.28
    acrylonitrile 373.75
    aniline 534.07
    1,3-propanediol 265.62
    bromobenzene 619.51
    dibromomethane 760.87
    1,1,2,2-tetrachloroethane 1343.64
    2-methyl-cyclohexyl acetate 180.72
    tetrabutyl urea 115.26
    diisobutyl methanol 95.95
    2-phenylethanol 307.31
    styrene 258.56
    dioctyl adipate 120.86
    dimethyl sulfate 288.35
    ethyl butyrate 210.54
    methyl lactate 191.47
    butyl lactate 171.83
    diethyl carbonate 132.3
    propanediol butyl ether 173.22
    triethyl orthoformate 152.42
    p-tert-butyltoluene 84.17
    methyl 4-tert-butylbenzoate 202.42
    morpholine 1124.68
    tert-butylamine 224.04
    n-dodecanol 37.19
    dimethoxymethane 847.06
    ethylene carbonate 292.44
    cyrene 219.26
    2-ethoxyethyl acetate 402.7
    2-ethylhexyl acetate 314.8
    1,2,4-trichlorobenzene 501.97
    4-methylpyridine 1045.26
    dibutyl ether 133.37
    2,6-dimethyl-4-heptanol 95.95
    DEF 829.38
    dimethyl isosorbide 426.22
    tetrachloroethylene 706.64
    eugenol 220.5
    triacetin 191.69
    span 80 161.01
    1,4-butanediol 84.92
    1,1-dichloroethane 989.54
    2-methyl-1-pentanol 307.87
    methyl formate 239.62
    2-methyl-1-butanol 462.27
    n-decane 7.11
    butyronitrile 349.74
    3,7-dimethyl-1-octanol 109.64
    1-chlorooctane 57.55
    1-chlorotetradecane 22.16
    n-nonane 6.39
    undecane 5.32
    tert-butylcyclohexane 27.83
    cyclooctane 16.25
    cyclopentanol 303.56
    tetrahydropyran 933.98
    tert-amyl methyl ether 427.92
    2,5,8-trioxanonane 374.73
    1-hexene 152.47
    2-isopropoxyethanol 272.91
    2,2,2-trifluoroethanol 69.39
    methyl butyrate 359.35

    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