3,3a(2)-[[2,4,6-Trihydroxy-5-(2-methyl-1-oxopropyl)-1,3-phenylene]bis(methylene)]bis[6-ethyl-4-hydroxy-5-methyl-2H-pyran-2-one]

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  • Identifiers

    CAS number
    75680-22-7

    Molecular formula
    C28H32O10

    SMILES
    CCC1=C(C(=C(C(=O)O1)CC2=C(C(=C(C(=C2O)C(=O)C(C)C)O)CC3=C(C(=C(OC3=O)CC)C)O)O)O)C

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 40.22%
    Odorless 34.35%
    Burnt 31.83%
    Spicy 28.17%
    Fruity 28.08%
    Sweet 25.1%
    Dry 23.58%
    Woody 23.09%
    Smoky 22.43%
    Caramellic 21.25%

     

    Flavor
    Bitter 81.2%
    Odorless 29.19%
    Bland 27.82%
    Cedarleaf 20.93%
    Parsley 20.41%
    Sweet-like 20.39%
    Lovage 19.56%
    Green pepper 19.27%
    Eugenol 19.19%
    Carrot 19.18%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    7.02 (neutral)

    Molecular weight
    528.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    4530°C

    Flash point

    • 279.36 ˚C est.

  • Synonyms

    • CHEMBL4544917
    • DTXSID601104087
    • 3,3a(2)-[[2,4,6-Trihydroxy-5-(2-methyl-1-oxopropyl)-1,3-phenylene]bis(methylene)]bis[6-ethyl-4-hydroxy-5-methyl-2H-pyran-2-one]
    • 75680-22-7
    • 75680-22-7

  • Applications

    CAS 75680-22-7, 3,3a(2)-[[2,4,6-Trihydroxy-5-(2-methyl-1-oxopropyl)-1,3-phenylene]bis(methylene)]bis[6-ethyl-4-hydroxy-5-methyl-2H-pyran-2-one], may be used as a synthetic intermediate and in formulations across several industries: as a fragrance ingredient or aroma compound in perfumery; as an antioxidant or stabilizer in cosmetics and personal care; as a functional monomer or crosslinking/stabilizing additive for polymers and coatings; as a precursor for specialty chemicals in industrial manufacturing; and as a candidate for fragrance/odorant development.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.5
    methanol 11.55
    isopropanol 3.95
    water 0.03
    ethyl acetate 4.08
    n-propanol 5.96
    acetone 10.63
    n-butanol 3.08
    acetonitrile 2.76
    DMF 67.38
    toluene 1.51
    isobutanol 3.24
    1,4-dioxane 16.9
    methyl acetate 7.62
    THF 44.6
    2-butanone 10.5
    n-pentanol 3.49
    sec-butanol 4.02
    n-hexane 0.17
    ethylene glycol 5.54
    NMP 96.72
    cyclohexane 0.1
    DMSO 83.69
    n-butyl acetate 2.81
    n-octanol 1.09
    chloroform 7.16
    n-propyl acetate 3.35
    acetic acid 19.14
    dichloromethane 7.71
    cyclohexanone 13.21
    propylene glycol 9.27
    isopropyl acetate 2.56
    DMAc 95.28
    2-ethoxyethanol 15.88
    isopentanol 2.03
    n-heptane 0.13
    ethyl formate 3.7
    1,2-dichloroethane 5.53
    n-hexanol 1.62
    2-methoxyethanol 29.69
    isobutyl acetate 1.76
    tetrachloromethane 0.76
    n-pentyl acetate 3.26
    transcutol 14.52
    n-heptanol 1.75
    ethylbenzene 0.76
    MIBK 2.51
    2-propoxyethanol 15.04
    tert-butanol 3.47
    MTBE 2.54
    2-butoxyethanol 7.96
    propionic acid 10.43
    o-xylene 0.96
    formic acid 15.17
    diethyl ether 2.96
    m-xylene 0.8
    p-xylene 1.1
    chlorobenzene 1.53
    dimethyl carbonate 9.44
    n-octane 0.07
    formamide 19.68
    cyclopentanone 28.53
    2-pentanone 5.4
    anisole 2.47
    cyclopentyl methyl ether 5.79
    gamma-butyrolactone 39.53
    1-methoxy-2-propanol 20.3
    pyridine 12.77
    3-pentanone 5.6
    furfural 22.16
    n-dodecane 0.05
    diethylene glycol 16.32
    diisopropyl ether 0.6
    tert-amyl alcohol 3.8
    acetylacetone 9.2
    n-hexadecane 0.05
    acetophenone 4.19
    methyl propionate 8.45
    isopentyl acetate 2.32
    trichloroethylene 11.97
    n-nonanol 1.27
    cyclohexanol 2.52
    benzyl alcohol 4.11
    2-ethylhexanol 1.0
    isooctanol 1.31
    dipropyl ether 2.22
    1,2-dichlorobenzene 1.53
    ethyl lactate 4.27
    propylene carbonate 9.48
    n-methylformamide 23.02
    2-pentanol 1.81
    n-pentane 0.12
    1-propoxy-2-propanol 8.84
    1-methoxy-2-propyl acetate 6.4
    2-(2-methoxypropoxy) propanol 6.92
    mesitylene 0.4
    ε-caprolactone 12.03
    p-cymene 0.5
    epichlorohydrin 32.01
    1,1,1-trichloroethane 2.55
    2-aminoethanol 9.06
    morpholine-4-carbaldehyde 56.33
    sulfolane 77.82
    2,2,4-trimethylpentane 0.08
    2-methyltetrahydrofuran 11.06
    n-hexyl acetate 2.86
    isooctane 0.04
    2-(2-butoxyethoxy)ethanol 8.05
    sec-butyl acetate 1.94
    tert-butyl acetate 3.12
    decalin 0.08
    glycerin 20.71
    diglyme 15.38
    acrylic acid 14.98
    isopropyl myristate 0.98
    n-butyric acid 5.89
    acetyl acetate 3.28
    di(2-ethylhexyl) phthalate 2.11
    ethyl propionate 3.18
    nitromethane 31.24
    1,2-diethoxyethane 4.7
    benzonitrile 2.56
    trioctyl phosphate 1.34
    1-bromopropane 2.03
    gamma-valerolactone 50.68
    n-decanol 0.81
    triethyl phosphate 1.92
    4-methyl-2-pentanol 0.9
    propionitrile 3.18
    vinylene carbonate 8.79
    1,1,2-trichlorotrifluoroethane 32.68
    DMS 5.28
    cumene 0.49
    2-octanol 1.12
    2-hexanone 4.54
    octyl acetate 1.59
    limonene 0.63
    1,2-dimethoxyethane 18.73
    ethyl orthosilicate 1.84
    tributyl phosphate 1.36
    diacetone alcohol 7.47
    N,N-dimethylaniline 2.22
    acrylonitrile 6.36
    aniline 3.12
    1,3-propanediol 9.37
    bromobenzene 1.27
    dibromomethane 3.91
    1,1,2,2-tetrachloroethane 10.23
    2-methyl-cyclohexyl acetate 2.29
    tetrabutyl urea 2.45
    diisobutyl methanol 0.65
    2-phenylethanol 3.1
    styrene 0.79
    dioctyl adipate 2.23
    dimethyl sulfate 27.9
    ethyl butyrate 2.26
    methyl lactate 12.65
    butyl lactate 4.25
    diethyl carbonate 1.64
    propanediol butyl ether 6.75
    triethyl orthoformate 2.64
    p-tert-butyltoluene 0.49
    methyl 4-tert-butylbenzoate 5.61
    morpholine 21.52
    tert-butylamine 1.02
    n-dodecanol 0.52
    dimethoxymethane 29.73
    ethylene carbonate 6.08
    cyrene 15.47
    2-ethoxyethyl acetate 7.04
    2-ethylhexyl acetate 1.86
    1,2,4-trichlorobenzene 2.87
    4-methylpyridine 7.55
    dibutyl ether 1.14
    2,6-dimethyl-4-heptanol 0.65
    DEF 11.29
    dimethyl isosorbide 13.55
    tetrachloroethylene 6.07
    eugenol 5.8
    triacetin 5.99
    span 80 5.33
    1,4-butanediol 5.07
    1,1-dichloroethane 3.07
    2-methyl-1-pentanol 2.53
    methyl formate 17.6
    2-methyl-1-butanol 2.7
    n-decane 0.1
    butyronitrile 2.14
    3,7-dimethyl-1-octanol 0.86
    1-chlorooctane 0.48
    1-chlorotetradecane 0.16
    n-nonane 0.09
    undecane 0.07
    tert-butylcyclohexane 0.08
    cyclooctane 0.04
    cyclopentanol 5.71
    tetrahydropyran 6.09
    tert-amyl methyl ether 2.64
    2,5,8-trioxanonane 10.64
    1-hexene 0.68
    2-isopropoxyethanol 8.7
    2,2,2-trifluoroethanol 9.13
    methyl butyrate 4.05

    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