Myrigalone A

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  • Identifiers

    CAS number
    34328-57-9

    Molecular formula
    C18H20O4

    SMILES
    CC1C(=O)C(C(=O)C(C1=O)(C)C)C(=O)CCC2=CC=CC=C2

    Safety labels

  • Odor profile

    Fragrance
    Fruity 55.91%
    Caramellic 42.18%
    Woody 37.59%
    Floral 36.14%
    Sweet 35.91%
    Burnt 31.6%
    Berry 28.53%
    Spicy 26.49%
    Dry 25.67%
    Tobacco 25.26%

     

    Flavor
    Bitter 53.0%
    Fruity 22.36%
    Cedarleaf 20.02%
    Odorless 19.59%
    Fenugreek 19.52%
    Broom 19.46%
    Genet 19.41%
    Lovage 19.21%
    Orange flower 19.1%
    Heather 19.0%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    5.29 (weak acid)

    Molecular weight
    300.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    631°C

    Melting point expt.

    • 138 - 139 °C

    Flash point

    • 174.21 ˚C est.

  • Synonyms

    • Myrigalone A
    • 2,2,4-trimethyl-6-(3-phenylpropanoyl)cyclohexane-1,3,5-trione
    • RefChem:160399
    • 34328-57-9
    • 2,2,4-Trimethyl-6-(1-oxo-3-phenylpropyl)-1,3,5-cyclohexanetrione
    • SCHEMBL12359545
    • CHEBI:174873
    • DTXSID201171452
    • LMPK12120594
    • 2,2,4-trimethyl-6-(3-phenylpropanoyl)-cyclohexane-1,3,5-trione
    • 34328-57-9

  • Applications

    Myrigalone A (CAS 34328-57-9) is commonly evaluated as an odorant for perfumery and fragrance formulations and is often used as a fragrance ingredient in cosmetics and personal care products. It may be used in household products as a scent additive, and in industrial manufacturing as an intermediate in fragrance synthesis. It is of interest for coatings/inks as a fragrance or odorant additive and for cleaning products to contribute a defined aroma profile; use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 25.37
    methanol 33.18
    isopropanol 24.22
    water 0.09
    ethyl acetate 68.04
    n-propanol 26.65
    acetone 108.55
    n-butanol 26.11
    acetonitrile 63.18
    DMF 184.41
    toluene 52.64
    isobutanol 20.89
    1,4-dioxane 159.01
    methyl acetate 81.66
    THF 406.81
    2-butanone 97.24
    n-pentanol 26.3
    sec-butanol 22.78
    n-hexane 1.95
    ethylene glycol 7.01
    NMP 167.9
    cyclohexane 2.68
    DMSO 203.67
    n-butyl acetate 44.44
    n-octanol 11.3
    chloroform 257.43
    n-propyl acetate 44.98
    acetic acid 38.16
    dichloromethane 246.0
    cyclohexanone 136.51
    propylene glycol 9.19
    isopropyl acetate 44.92
    DMAc 237.55
    2-ethoxyethanol 56.69
    isopentanol 26.33
    n-heptane 0.95
    ethyl formate 41.94
    1,2-dichloroethane 170.94
    n-hexanol 27.63
    2-methoxyethanol 77.34
    isobutyl acetate 30.1
    tetrachloromethane 17.09
    n-pentyl acetate 26.98
    transcutol 84.63
    n-heptanol 14.45
    ethylbenzene 30.27
    MIBK 52.9
    2-propoxyethanol 76.84
    tert-butanol 36.56
    MTBE 27.56
    2-butoxyethanol 39.02
    propionic acid 30.56
    o-xylene 30.69
    formic acid 18.18
    diethyl ether 41.32
    m-xylene 31.75
    p-xylene 35.69
    chlorobenzene 67.2
    dimethyl carbonate 51.9
    n-octane 0.76
    formamide 39.92
    cyclopentanone 215.7
    2-pentanone 75.36
    anisole 69.1
    cyclopentyl methyl ether 81.1
    gamma-butyrolactone 216.73
    1-methoxy-2-propanol 66.33
    pyridine 116.03
    3-pentanone 65.77
    furfural 147.72
    n-dodecane 0.78
    diethylene glycol 59.67
    diisopropyl ether 10.85
    tert-amyl alcohol 27.94
    acetylacetone 110.86
    n-hexadecane 0.95
    acetophenone 70.19
    methyl propionate 67.15
    isopentyl acetate 43.18
    trichloroethylene 268.43
    n-nonanol 12.1
    cyclohexanol 31.56
    benzyl alcohol 51.34
    2-ethylhexanol 17.13
    isooctanol 12.55
    dipropyl ether 21.15
    1,2-dichlorobenzene 65.33
    ethyl lactate 29.45
    propylene carbonate 92.55
    n-methylformamide 68.38
    2-pentanol 17.43
    n-pentane 1.12
    1-propoxy-2-propanol 46.85
    1-methoxy-2-propyl acetate 61.58
    2-(2-methoxypropoxy) propanol 44.19
    mesitylene 16.52
    ε-caprolactone 96.13
    p-cymene 14.22
    epichlorohydrin 268.5
    1,1,1-trichloroethane 97.42
    2-aminoethanol 15.04
    morpholine-4-carbaldehyde 152.97
    sulfolane 216.92
    2,2,4-trimethylpentane 1.39
    2-methyltetrahydrofuran 125.84
    n-hexyl acetate 34.56
    isooctane 1.18
    2-(2-butoxyethoxy)ethanol 46.24
    sec-butyl acetate 34.35
    tert-butyl acetate 54.23
    decalin 3.99
    glycerin 21.22
    diglyme 100.02
    acrylic acid 31.22
    isopropyl myristate 15.54
    n-butyric acid 43.17
    acetyl acetate 52.57
    di(2-ethylhexyl) phthalate 21.22
    ethyl propionate 49.27
    nitromethane 122.16
    1,2-diethoxyethane 38.89
    benzonitrile 60.58
    trioctyl phosphate 13.67
    1-bromopropane 59.4
    gamma-valerolactone 198.54
    n-decanol 9.01
    triethyl phosphate 26.1
    4-methyl-2-pentanol 14.67
    propionitrile 52.3
    vinylene carbonate 81.46
    1,1,2-trichlorotrifluoroethane 99.24
    DMS 46.27
    cumene 19.04
    2-octanol 9.17
    2-hexanone 55.41
    octyl acetate 19.7
    limonene 16.3
    1,2-dimethoxyethane 119.38
    ethyl orthosilicate 23.48
    tributyl phosphate 16.65
    diacetone alcohol 63.7
    N,N-dimethylaniline 47.71
    acrylonitrile 72.41
    aniline 51.7
    1,3-propanediol 29.19
    bromobenzene 69.01
    dibromomethane 148.59
    1,1,2,2-tetrachloroethane 207.25
    2-methyl-cyclohexyl acetate 38.11
    tetrabutyl urea 27.04
    diisobutyl methanol 11.87
    2-phenylethanol 50.08
    styrene 36.09
    dioctyl adipate 26.75
    dimethyl sulfate 95.68
    ethyl butyrate 36.66
    methyl lactate 38.81
    butyl lactate 23.74
    diethyl carbonate 28.15
    propanediol butyl ether 24.22
    triethyl orthoformate 26.41
    p-tert-butyltoluene 12.97
    methyl 4-tert-butylbenzoate 54.26
    morpholine 153.6
    tert-butylamine 15.71
    n-dodecanol 6.89
    dimethoxymethane 127.89
    ethylene carbonate 67.21
    cyrene 66.88
    2-ethoxyethyl acetate 43.93
    2-ethylhexyl acetate 33.04
    1,2,4-trichlorobenzene 76.47
    4-methylpyridine 113.88
    dibutyl ether 14.96
    2,6-dimethyl-4-heptanol 11.87
    DEF 72.68
    dimethyl isosorbide 96.38
    tetrachloroethylene 109.13
    eugenol 50.63
    triacetin 41.14
    span 80 29.67
    1,4-butanediol 15.67
    1,1-dichloroethane 114.14
    2-methyl-1-pentanol 26.57
    methyl formate 65.25
    2-methyl-1-butanol 23.68
    n-decane 1.33
    butyronitrile 46.12
    3,7-dimethyl-1-octanol 13.67
    1-chlorooctane 9.0
    1-chlorotetradecane 3.81
    n-nonane 1.1
    undecane 0.99
    tert-butylcyclohexane 3.19
    cyclooctane 0.96
    cyclopentanol 44.63
    tetrahydropyran 108.48
    tert-amyl methyl ether 27.04
    2,5,8-trioxanonane 74.98
    1-hexene 12.52
    2-isopropoxyethanol 42.19
    2,2,2-trifluoroethanol 26.03
    methyl butyrate 62.15

    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