2,3-Dihydroxy-5-undecyl-2,5-cyclohexadiene-1,4-dione

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  • Identifiers

    CAS number
    145040-57-9

    Molecular formula
    C17H26O4

    SMILES
    CCCCCCCCCCCC1=CC(=O)C(=C(C1=O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Fatty 36.49%
    Waxy 30.09%
    Odorless 29.86%
    Lactonic 29.19%
    Milky 28.12%
    Spicy 27.63%
    Sweet 27.03%
    Dairy 24.91%
    Citrus 24.17%
    Creamy 23.43%

     

    Flavor
    Herbal 41.65%
    Bitter 26.31%
    Celery 24.07%
    Woody 22.16%
    Lovage 22.13%
    Outdoor 21.69%
    Cedarleaf 20.19%
    Spicy 19.88%
    Waxy 19.79%
    Parsley 19.74%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    5.4

    pKa est.
    7.53 (neutral)

    Molecular weight
    294.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    430°C

    Melting point expt.

    • 120 - 122 °C

    Flash point

    • 195.7 ˚C est.

  • Synonyms

    • DTXSID301218766
    • 2,3-Dihydroxy-5-undecyl-2,5-cyclohexadiene-1,4-dione
    • 145040-57-9
    • RefChem:1059397
    • DTXCID901650077
    • Myrsinone
    • 2,3-DIHYDROXY-5-UNDECYLCYCLOHEXA-2,5-DIENE-1,4-DIONE
    • CHEBI:174796
    • 2,3-dihydroxy-5-undecyl-1,4-benzoquinone
    • 2,3-Dihydroxy-5-undecyl-2,5-cyclohexadiene-1,4-dione, 9CI
    • 145040-57-9

  • Applications

    2,3-Dihydroxy-5-undecyl-2,5-cyclohexadiene-1,4-dione (CAS 145040-57-9) is a versatile synthetic intermediate with potential applications across several industries: used as an organic synthesis intermediate in pharmaceutical and agrochemical development; acts as a redox-active antioxidant and stabilizer for polymers, plastics, and coatings; serves as a precursor for dyes and pigments in coatings and inks; may be evaluated for cosmetic/personal care use as an antioxidant/stabilizer subject to regulatory approval; and functions as a building block for specialty materials in plastics and coatings.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 178.02
    methanol 210.59
    isopropanol 116.66
    water 0.06
    ethyl acetate 218.92
    n-propanol 178.65
    acetone 333.67
    n-butanol 131.78
    acetonitrile 88.22
    DMF 618.52
    toluene 78.91
    isobutanol 104.25
    1,4-dioxane 147.97
    methyl acetate 189.15
    THF 438.22
    2-butanone 306.54
    n-pentanol 84.98
    sec-butanol 123.79
    n-hexane 3.06
    ethylene glycol 17.13
    NMP 713.86
    cyclohexane 8.87
    DMSO 657.89
    n-butyl acetate 126.98
    n-octanol 24.59
    chloroform 218.49
    n-propyl acetate 122.6
    acetic acid 133.08
    dichloromethane 282.61
    cyclohexanone 438.01
    propylene glycol 47.48
    isopropyl acetate 152.92
    DMAc 619.4
    2-ethoxyethanol 187.61
    isopentanol 116.34
    n-heptane 1.59
    ethyl formate 87.6
    1,2-dichloroethane 362.43
    n-hexanol 62.04
    2-methoxyethanol 325.49
    isobutyl acetate 75.87
    tetrachloromethane 31.9
    n-pentyl acetate 105.4
    transcutol 410.84
    n-heptanol 37.9
    ethylbenzene 37.11
    MIBK 149.22
    2-propoxyethanol 167.86
    tert-butanol 146.21
    MTBE 125.63
    2-butoxyethanol 114.01
    propionic acid 150.59
    o-xylene 57.8
    formic acid 41.95
    diethyl ether 101.74
    m-xylene 53.99
    p-xylene 46.44
    chlorobenzene 121.5
    dimethyl carbonate 86.98
    n-octane 1.51
    formamide 123.57
    cyclopentanone 611.35
    2-pentanone 258.58
    anisole 86.07
    cyclopentyl methyl ether 213.27
    gamma-butyrolactone 582.56
    1-methoxy-2-propanol 270.11
    pyridine 266.25
    3-pentanone 182.88
    furfural 322.27
    n-dodecane 1.4
    diethylene glycol 109.65
    diisopropyl ether 33.24
    tert-amyl alcohol 133.69
    acetylacetone 310.39
    n-hexadecane 1.67
    acetophenone 124.01
    methyl propionate 216.64
    isopentyl acetate 121.91
    trichloroethylene 553.44
    n-nonanol 25.24
    cyclohexanol 144.71
    benzyl alcohol 99.8
    2-ethylhexanol 36.95
    isooctanol 34.17
    dipropyl ether 32.01
    1,2-dichlorobenzene 119.16
    ethyl lactate 70.95
    propylene carbonate 229.8
    n-methylformamide 253.48
    2-pentanol 87.28
    n-pentane 3.25
    1-propoxy-2-propanol 117.0
    1-methoxy-2-propyl acetate 169.65
    2-(2-methoxypropoxy) propanol 93.33
    mesitylene 33.6
    ε-caprolactone 340.06
    p-cymene 21.92
    epichlorohydrin 610.93
    1,1,1-trichloroethane 194.63
    2-aminoethanol 79.27
    morpholine-4-carbaldehyde 353.58
    sulfolane 867.47
    2,2,4-trimethylpentane 4.72
    2-methyltetrahydrofuran 283.35
    n-hexyl acetate 97.45
    isooctane 3.3
    2-(2-butoxyethoxy)ethanol 133.49
    sec-butyl acetate 92.28
    tert-butyl acetate 171.61
    decalin 7.1
    glycerin 68.12
    diglyme 259.07
    acrylic acid 113.9
    isopropyl myristate 31.44
    n-butyric acid 223.04
    acetyl acetate 112.54
    di(2-ethylhexyl) phthalate 35.72
    ethyl propionate 114.17
    nitromethane 287.85
    1,2-diethoxyethane 127.78
    benzonitrile 102.78
    trioctyl phosphate 26.07
    1-bromopropane 123.89
    gamma-valerolactone 609.41
    n-decanol 18.12
    triethyl phosphate 40.77
    4-methyl-2-pentanol 50.64
    propionitrile 106.16
    vinylene carbonate 160.35
    1,1,2-trichlorotrifluoroethane 309.16
    DMS 107.75
    cumene 25.62
    2-octanol 27.22
    2-hexanone 125.91
    octyl acetate 41.36
    limonene 34.61
    1,2-dimethoxyethane 219.27
    ethyl orthosilicate 38.4
    tributyl phosphate 32.87
    diacetone alcohol 235.38
    N,N-dimethylaniline 61.66
    acrylonitrile 149.82
    aniline 129.47
    1,3-propanediol 136.13
    bromobenzene 115.17
    dibromomethane 175.09
    1,1,2,2-tetrachloroethane 446.52
    2-methyl-cyclohexyl acetate 72.34
    tetrabutyl urea 47.88
    diisobutyl methanol 24.46
    2-phenylethanol 83.39
    styrene 48.37
    dioctyl adipate 52.24
    dimethyl sulfate 186.64
    ethyl butyrate 79.14
    methyl lactate 115.27
    butyl lactate 92.56
    diethyl carbonate 47.3
    propanediol butyl ether 88.56
    triethyl orthoformate 53.36
    p-tert-butyltoluene 22.16
    methyl 4-tert-butylbenzoate 100.07
    morpholine 290.71
    tert-butylamine 67.74
    n-dodecanol 13.56
    dimethoxymethane 266.49
    ethylene carbonate 136.36
    cyrene 122.45
    2-ethoxyethyl acetate 156.68
    2-ethylhexyl acetate 87.46
    1,2,4-trichlorobenzene 153.91
    4-methylpyridine 241.54
    dibutyl ether 33.96
    2,6-dimethyl-4-heptanol 24.46
    DEF 298.02
    dimethyl isosorbide 178.36
    tetrachloroethylene 252.76
    eugenol 89.59
    triacetin 106.05
    span 80 75.68
    1,4-butanediol 52.09
    1,1-dichloroethane 228.52
    2-methyl-1-pentanol 83.45
    methyl formate 124.46
    2-methyl-1-butanol 117.07
    n-decane 2.29
    butyronitrile 96.92
    3,7-dimethyl-1-octanol 31.99
    1-chlorooctane 17.41
    1-chlorotetradecane 6.52
    n-nonane 1.85
    undecane 1.76
    tert-butylcyclohexane 5.6
    cyclooctane 2.77
    cyclopentanol 179.46
    tetrahydropyran 208.76
    tert-amyl methyl ether 108.5
    2,5,8-trioxanonane 149.37
    1-hexene 20.99
    2-isopropoxyethanol 130.31
    2,2,2-trifluoroethanol 55.17
    methyl butyrate 148.27

    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