Malbranicin

Overview IFRA Request a quote

  • Identifiers

    CAS number
    155520-94-8

    Molecular formula
    C11H12O4

    SMILES
    C[C@H](C1=CC(=O)C=C(C1=O)OC)C(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Caramellic 79.64%
    Fruity 57.73%
    Sweet 53.78%
    Burnt 52.89%
    Buttery 36.99%
    Nutty 33.82%
    Roasted 33.33%
    Creamy 28.29%
    Coffee 24.9%
    Dry 23.75%

     

    Flavor
    Caramel 33.74%
    Fruity 28.13%
    Maple 24.58%
    Very mild 22.44%
    Cotton candy 22.35%
    Extremely sweet 22.24%
    Sugar 22.14%
    Seedy 21.93%
    Fenugreek 21.72%
    Toffee 21.39%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    0.4

    pKa est.
    6.41 (neutral)

    Molecular weight
    208.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    343°C

    Flash point

    • 139.21 ˚C est.

  • Synonyms

    • Malbranicin
    • 155520-94-8
    • 6-(1-Acetylethyl)-2-methoxy-2,5-cyclohexadiene-1,4-dione
    • 2-methoxy-6-[(2R)-3-oxobutan-2-yl]cyclohexa-2,5-diene-1,4-dione
    • DTXSID70165913
    • 2-methoxy-6-(3-oxobutan-2-yl)cyclohexa-2,5-diene-1,4-dione
    • 2-methoxy-6-((2R)-3-oxobutan-2-yl)cyclohexa-2,5-diene-1,4-dione
    • RefChem:155375
    • DTXCID6088404
    • (R)-2-Methoxy-6-(1-methyl-2-oxopropyl)-2,5-cyclohexadiene-1,4-dione
    • 2,5-Cyclohexadiene-1,4-dione, 2-methoxy-6-(1-methyl-2-oxopropyl)-, (R)-
    • CHEBI:198349
    • 155520-94-8

  • Applications

    Malbranicin (CAS 155520-94-8) may find practical applications in industrial contexts as an intermediate in chemical synthesis; a solvent or co-solvent in formulations and processing; a processing aid and stabilizer/compatibilizer for plastics and polymers; a component in coatings and inks; and a precursor for specialty chemical syntheses; its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 14.57
    methanol 28.27
    isopropanol 11.67
    water 1.23
    ethyl acetate 30.78
    n-propanol 11.06
    acetone 50.76
    n-butanol 10.86
    acetonitrile 40.97
    DMF 133.24
    toluene 21.71
    isobutanol 8.92
    1,4-dioxane 84.91
    methyl acetate 54.65
    THF 93.36
    2-butanone 38.98
    n-pentanol 9.99
    sec-butanol 10.3
    n-hexane 0.52
    ethylene glycol 14.53
    NMP 186.58
    cyclohexane 1.25
    DMSO 139.48
    n-butyl acetate 20.65
    n-octanol 7.05
    chloroform 83.29
    n-propyl acetate 21.01
    acetic acid 33.02
    dichloromethane 115.13
    cyclohexanone 70.24
    propylene glycol 7.35
    isopropyl acetate 17.16
    DMAc 184.92
    2-ethoxyethanol 34.01
    isopentanol 12.7
    n-heptane 0.38
    ethyl formate 36.57
    1,2-dichloroethane 66.67
    n-hexanol 11.19
    2-methoxyethanol 63.48
    isobutyl acetate 13.39
    tetrachloromethane 9.68
    n-pentyl acetate 11.3
    transcutol 52.43
    n-heptanol 7.12
    ethylbenzene 16.29
    MIBK 17.91
    2-propoxyethanol 37.59
    tert-butanol 23.23
    MTBE 10.93
    2-butoxyethanol 21.04
    propionic acid 23.4
    o-xylene 21.69
    formic acid 41.37
    diethyl ether 10.8
    m-xylene 16.06
    p-xylene 22.91
    chlorobenzene 36.45
    dimethyl carbonate 31.03
    n-octane 0.33
    formamide 71.64
    cyclopentanone 96.77
    2-pentanone 23.61
    anisole 40.56
    cyclopentyl methyl ether 26.36
    gamma-butyrolactone 127.26
    1-methoxy-2-propanol 33.54
    pyridine 72.76
    3-pentanone 23.61
    furfural 128.22
    n-dodecane 0.49
    diethylene glycol 48.45
    diisopropyl ether 3.34
    tert-amyl alcohol 17.03
    acetylacetone 47.22
    n-hexadecane 0.59
    acetophenone 48.64
    methyl propionate 36.61
    isopentyl acetate 20.78
    trichloroethylene 133.68
    n-nonanol 7.43
    cyclohexanol 18.79
    benzyl alcohol 39.91
    2-ethylhexanol 9.45
    isooctanol 6.84
    dipropyl ether 7.15
    1,2-dichlorobenzene 39.4
    ethyl lactate 19.68
    propylene carbonate 62.01
    n-methylformamide 57.48
    2-pentanol 6.66
    n-pentane 0.33
    1-propoxy-2-propanol 21.08
    1-methoxy-2-propyl acetate 29.08
    2-(2-methoxypropoxy) propanol 31.56
    mesitylene 8.83
    ε-caprolactone 62.54
    p-cymene 9.0
    epichlorohydrin 123.88
    1,1,1-trichloroethane 41.64
    2-aminoethanol 15.18
    morpholine-4-carbaldehyde 136.82
    sulfolane 140.05
    2,2,4-trimethylpentane 0.59
    2-methyltetrahydrofuran 50.34
    n-hexyl acetate 16.89
    isooctane 0.36
    2-(2-butoxyethoxy)ethanol 30.39
    sec-butyl acetate 14.78
    tert-butyl acetate 21.14
    decalin 1.94
    glycerin 24.02
    diglyme 64.06
    acrylic acid 30.6
    isopropyl myristate 8.32
    n-butyric acid 25.18
    acetyl acetate 28.37
    di(2-ethylhexyl) phthalate 15.24
    ethyl propionate 23.75
    nitromethane 96.65
    1,2-diethoxyethane 16.95
    benzonitrile 44.19
    trioctyl phosphate 8.98
    1-bromopropane 18.06
    gamma-valerolactone 118.03
    n-decanol 5.93
    triethyl phosphate 19.71
    4-methyl-2-pentanol 6.09
    propionitrile 24.69
    vinylene carbonate 64.26
    1,1,2-trichlorotrifluoroethane 82.75
    DMS 32.09
    cumene 11.49
    2-octanol 4.92
    2-hexanone 21.53
    octyl acetate 10.71
    limonene 10.29
    1,2-dimethoxyethane 76.29
    ethyl orthosilicate 16.35
    tributyl phosphate 11.01
    diacetone alcohol 34.35
    N,N-dimethylaniline 31.47
    acrylonitrile 44.25
    aniline 36.43
    1,3-propanediol 24.0
    bromobenzene 34.6
    dibromomethane 57.6
    1,1,2,2-tetrachloroethane 88.57
    2-methyl-cyclohexyl acetate 22.61
    tetrabutyl urea 17.13
    diisobutyl methanol 6.37
    2-phenylethanol 30.37
    styrene 18.96
    dioctyl adipate 16.18
    dimethyl sulfate 66.8
    ethyl butyrate 20.34
    methyl lactate 28.67
    butyl lactate 13.39
    diethyl carbonate 20.24
    propanediol butyl ether 17.08
    triethyl orthoformate 16.36
    p-tert-butyltoluene 7.83
    methyl 4-tert-butylbenzoate 31.11
    morpholine 72.99
    tert-butylamine 9.61
    n-dodecanol 4.66
    dimethoxymethane 58.25
    ethylene carbonate 48.5
    cyrene 51.38
    2-ethoxyethyl acetate 20.9
    2-ethylhexyl acetate 17.18
    1,2,4-trichlorobenzene 50.89
    4-methylpyridine 75.59
    dibutyl ether 6.81
    2,6-dimethyl-4-heptanol 6.37
    DEF 47.38
    dimethyl isosorbide 59.69
    tetrachloroethylene 58.27
    eugenol 34.83
    triacetin 25.87
    span 80 20.05
    1,4-butanediol 10.73
    1,1-dichloroethane 41.06
    2-methyl-1-pentanol 12.39
    methyl formate 67.01
    2-methyl-1-butanol 11.12
    n-decane 0.69
    butyronitrile 20.37
    3,7-dimethyl-1-octanol 8.19
    1-chlorooctane 4.23
    1-chlorotetradecane 2.21
    n-nonane 0.53
    undecane 0.57
    tert-butylcyclohexane 1.43
    cyclooctane 0.5
    cyclopentanol 21.71
    tetrahydropyran 35.46
    tert-amyl methyl ether 12.29
    2,5,8-trioxanonane 51.07
    1-hexene 3.28
    2-isopropoxyethanol 24.36
    2,2,2-trifluoroethanol 31.95
    methyl butyrate 33.78

    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