Omphalone

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  • Identifiers

    CAS number
    107320-38-7

    Molecular formula
    C11H8O3

    SMILES
    CC1=COC(=C1)C2=CC(=O)C=CC2=O

    Safety labels

  • Odor profile

    Fragrance
    Caramellic 64.28%
    Sweet 58.41%
    Burnt 49.49%
    Nutty 42.88%
    Roasted 39.69%
    Coumarinic 37.69%
    Spicy 35.29%
    Tobacco 28.93%
    Coffee 28.08%
    Almond 27.41%

     

    Flavor
    Bitter 59.41%
    Lovage 20.35%
    Fenugreek 20.3%
    Taco 19.78%
    Basil 19.73%
    Maple syrup 19.68%
    Seedy 19.62%
    Nitrile 19.56%
    Cotton candy 19.5%
    Extremely sweet 19.45%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.1

    pKa est.
    6.58 (neutral)

    Molecular weight
    188.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    325°C

    Flash point

    • 134.92 ˚C est.

  • Synonyms

    • Omphalone
    • 107320-38-7
    • 2-(4-methylfuran-2-yl)cyclohexa-2,5-diene-1,4-dione
    • 2-(4-Methylfuran-2-yl)-1,4-benzoquinone
    • DTXSID80148015
    • 2,5-Cyclohexadiene-1,4-dione, 2-(4-methyl-2-furanyl)-
    • RefChem:168229
    • DTXCID2070506
    • starbld0008606
    • SCHEMBL7776749
    • 107320-38-7

  • Applications

    Omphalone (CAS 107320-38-7) is a specialty chemical commonly evaluated for use as an odorant (fragrance) component in perfumery and cosmetics; it may also serve as a processing aid or solvent in industrial manufacturing and as an intermediate in organic synthesis; it has potential applications as a reactive additive in coatings and inks, subject to formulation limits and regulatory requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 32.71
    methanol 48.55
    isopropanol 19.7
    water 0.27
    ethyl acetate 81.95
    n-propanol 23.18
    acetone 153.47
    n-butanol 21.71
    acetonitrile 125.65
    DMF 229.61
    toluene 70.51
    isobutanol 20.15
    1,4-dioxane 108.4
    methyl acetate 157.6
    THF 206.65
    2-butanone 164.17
    n-pentanol 21.49
    sec-butanol 24.98
    n-hexane 0.64
    ethylene glycol 15.99
    NMP 218.58
    cyclohexane 1.35
    DMSO 182.43
    n-butyl acetate 58.64
    n-octanol 19.25
    chloroform 133.53
    n-propyl acetate 71.62
    acetic acid 45.39
    dichloromethane 175.74
    cyclohexanone 110.1
    propylene glycol 13.98
    isopropyl acetate 50.36
    DMAc 397.03
    2-ethoxyethanol 69.1
    isopentanol 34.59
    n-heptane 0.95
    ethyl formate 60.27
    1,2-dichloroethane 110.33
    n-hexanol 25.08
    2-methoxyethanol 98.97
    isobutyl acetate 44.17
    tetrachloromethane 10.18
    n-pentyl acetate 31.98
    transcutol 235.24
    n-heptanol 15.43
    ethylbenzene 49.03
    MIBK 61.32
    2-propoxyethanol 65.6
    tert-butanol 42.26
    MTBE 56.27
    2-butoxyethanol 42.99
    propionic acid 38.07
    o-xylene 50.61
    formic acid 28.64
    diethyl ether 39.71
    m-xylene 41.53
    p-xylene 60.4
    chlorobenzene 63.25
    dimethyl carbonate 64.82
    n-octane 0.71
    formamide 85.92
    cyclopentanone 171.23
    2-pentanone 78.2
    anisole 130.54
    cyclopentyl methyl ether 70.7
    gamma-butyrolactone 187.59
    1-methoxy-2-propanol 69.15
    pyridine 157.34
    3-pentanone 76.77
    furfural 182.35
    n-dodecane 1.34
    diethylene glycol 64.33
    diisopropyl ether 13.71
    tert-amyl alcohol 47.04
    acetylacetone 114.42
    n-hexadecane 1.59
    acetophenone 121.91
    methyl propionate 84.36
    isopentyl acetate 58.15
    trichloroethylene 244.08
    n-nonanol 19.09
    cyclohexanol 27.54
    benzyl alcohol 81.74
    2-ethylhexanol 23.47
    isooctanol 16.18
    dipropyl ether 21.93
    1,2-dichlorobenzene 61.3
    ethyl lactate 38.52
    propylene carbonate 92.41
    n-methylformamide 90.24
    2-pentanol 17.49
    n-pentane 0.4
    1-propoxy-2-propanol 44.76
    1-methoxy-2-propyl acetate 68.89
    2-(2-methoxypropoxy) propanol 77.22
    mesitylene 22.22
    ε-caprolactone 99.05
    p-cymene 21.44
    epichlorohydrin 220.91
    1,1,1-trichloroethane 73.41
    2-aminoethanol 22.53
    morpholine-4-carbaldehyde 193.27
    sulfolane 166.18
    2,2,4-trimethylpentane 1.82
    2-methyltetrahydrofuran 121.1
    n-hexyl acetate 51.01
    isooctane 1.07
    2-(2-butoxyethoxy)ethanol 79.02
    sec-butyl acetate 52.0
    tert-butyl acetate 61.67
    decalin 4.15
    glycerin 28.2
    diglyme 161.16
    acrylic acid 43.53
    isopropyl myristate 23.79
    n-butyric acid 38.58
    acetyl acetate 60.79
    di(2-ethylhexyl) phthalate 29.58
    ethyl propionate 67.67
    nitromethane 168.0
    1,2-diethoxyethane 61.17
    benzonitrile 91.07
    trioctyl phosphate 17.82
    1-bromopropane 37.13
    gamma-valerolactone 168.77
    n-decanol 15.18
    triethyl phosphate 35.01
    4-methyl-2-pentanol 18.97
    propionitrile 67.15
    vinylene carbonate 87.23
    1,1,2-trichlorotrifluoroethane 109.53
    DMS 76.5
    cumene 31.11
    2-octanol 12.31
    2-hexanone 73.71
    octyl acetate 29.04
    limonene 25.06
    1,2-dimethoxyethane 148.85
    ethyl orthosilicate 31.01
    tributyl phosphate 24.25
    diacetone alcohol 81.66
    N,N-dimethylaniline 85.68
    acrylonitrile 111.58
    aniline 78.19
    1,3-propanediol 34.41
    bromobenzene 66.08
    dibromomethane 89.24
    1,1,2,2-tetrachloroethane 135.66
    2-methyl-cyclohexyl acetate 48.36
    tetrabutyl urea 35.22
    diisobutyl methanol 16.26
    2-phenylethanol 60.12
    styrene 62.59
    dioctyl adipate 39.0
    dimethyl sulfate 106.77
    ethyl butyrate 50.84
    methyl lactate 45.68
    butyl lactate 30.09
    diethyl carbonate 44.88
    propanediol butyl ether 43.65
    triethyl orthoformate 36.8
    p-tert-butyltoluene 19.73
    methyl 4-tert-butylbenzoate 66.46
    morpholine 111.23
    tert-butylamine 20.02
    n-dodecanol 12.08
    dimethoxymethane 115.3
    ethylene carbonate 62.74
    cyrene 82.45
    2-ethoxyethyl acetate 58.09
    2-ethylhexyl acetate 47.05
    1,2,4-trichlorobenzene 84.83
    4-methylpyridine 170.92
    dibutyl ether 24.89
    2,6-dimethyl-4-heptanol 16.26
    DEF 104.68
    dimethyl isosorbide 116.8
    tetrachloroethylene 75.09
    eugenol 67.83
    triacetin 70.68
    span 80 42.16
    1,4-butanediol 16.36
    1,1-dichloroethane 84.23
    2-methyl-1-pentanol 35.2
    methyl formate 87.93
    2-methyl-1-butanol 31.71
    n-decane 1.89
    butyronitrile 48.82
    3,7-dimethyl-1-octanol 25.02
    1-chlorooctane 12.66
    1-chlorotetradecane 6.37
    n-nonane 1.41
    undecane 1.57
    tert-butylcyclohexane 3.84
    cyclooctane 0.66
    cyclopentanol 30.52
    tetrahydropyran 65.83
    tert-amyl methyl ether 54.85
    2,5,8-trioxanonane 122.35
    1-hexene 7.64
    2-isopropoxyethanol 57.62
    2,2,2-trifluoroethanol 31.2
    methyl butyrate 89.31

    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