1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione

Overview IFRA Request a quote

  • Identifiers

    CAS number
    2020-84-0

    Molecular formula
    C12H14O5

    SMILES
    CC(=O)C(=O)C1=CC(=C(C=C1OC)OC)OC

    Safety labels

  • Odor profile

    Fragrance
    Sweet 79.0%
    Vanilla 61.13%
    Floral 54.58%
    Caramellic 54.54%
    Creamy 52.15%
    Fruity 47.18%
    Powdery 44.59%
    Balsamic 39.27%
    Spicy 37.21%
    Woody 33.82%

     

    Flavor
    Bitter 37.99%
    Odorless 24.36%
    Bland 23.56%
    Parsley 22.24%
    Creamy 21.81%
    Caramel 21.41%
    Powdery 21.31%
    Faint 21.28%
    Seedy 21.04%
    Cotton candy 20.86%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    6.46 (neutral)

    Molecular weight
    238.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    372°C

    Melting point expt.

    • 129 - 130 °C

    Flash point

    • 141.18 ˚C est.

  • Synonyms

    • 1-(2,4,5-trimethoxyphenyl)-1,2-propanedione
    • 1-(2,4,5-trimethoxyphenyl)propane-1,2-dione
    • 2020-84-0
    • CHEMBL450829
    • SCHEMBL29584374
    • DTXSID90569535
    • CHEBI:174229
    • BDBM50259875
    • 1-(2,4,5-trimethoxyphenyl)propan-1,2-dione
    • 1-(2,4,5-trimethoxyphenyl) propan-1,2-dione
    • 2020-84-0

  • Applications

    1-(2,4,5-Trimethoxyphenyl)-1,2-propanedione (CAS 2020-84-0) is mainly used as an intermediate in the synthesis of specialty chemicals, serving as a building block for fragrance-related compounds, dye and pigment precursors, and pharmaceutical intermediates; it may also function as a precursor in polymer and coating formulations and is of interest in materials chemistry for aryl-diketone-based chromophores used in electronic or photonic materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 14.13
    methanol 19.13
    isopropanol 9.77
    water 0.38
    ethyl acetate 106.19
    n-propanol 10.4
    acetone 126.2
    n-butanol 9.02
    acetonitrile 102.67
    DMF 198.24
    toluene 24.99
    isobutanol 8.58
    1,4-dioxane 131.3
    methyl acetate 129.32
    THF 215.91
    2-butanone 78.59
    n-pentanol 9.71
    sec-butanol 9.65
    n-hexane 2.15
    ethylene glycol 15.6
    NMP 318.44
    cyclohexane 6.54
    DMSO 286.75
    n-butyl acetate 59.21
    n-octanol 9.15
    chloroform 235.55
    n-propyl acetate 66.29
    acetic acid 103.69
    dichloromethane 328.03
    cyclohexanone 141.56
    propylene glycol 6.86
    isopropyl acetate 53.05
    DMAc 248.29
    2-ethoxyethanol 49.48
    isopentanol 11.49
    n-heptane 2.43
    ethyl formate 84.12
    1,2-dichloroethane 209.97
    n-hexanol 13.49
    2-methoxyethanol 75.83
    isobutyl acetate 34.01
    tetrachloromethane 43.67
    n-pentyl acetate 27.77
    transcutol 76.68
    n-heptanol 9.05
    ethylbenzene 26.38
    MIBK 32.81
    2-propoxyethanol 50.97
    tert-butanol 26.13
    MTBE 31.96
    2-butoxyethanol 28.5
    propionic acid 44.59
    o-xylene 33.68
    formic acid 54.08
    diethyl ether 35.27
    m-xylene 21.74
    p-xylene 37.06
    chlorobenzene 69.23
    dimethyl carbonate 90.98
    n-octane 1.29
    formamide 125.1
    cyclopentanone 213.89
    2-pentanone 53.36
    anisole 72.55
    cyclopentyl methyl ether 71.54
    gamma-butyrolactone 343.63
    1-methoxy-2-propanol 39.18
    pyridine 122.43
    3-pentanone 60.51
    furfural 301.09
    n-dodecane 1.25
    diethylene glycol 58.87
    diisopropyl ether 12.05
    tert-amyl alcohol 22.19
    acetylacetone 129.09
    n-hexadecane 1.5
    acetophenone 95.2
    methyl propionate 96.35
    isopentyl acetate 50.73
    trichloroethylene 384.32
    n-nonanol 9.52
    cyclohexanol 24.8
    benzyl alcohol 49.98
    2-ethylhexanol 15.61
    isooctanol 9.02
    dipropyl ether 23.62
    1,2-dichlorobenzene 90.71
    ethyl lactate 36.43
    propylene carbonate 157.17
    n-methylformamide 94.39
    2-pentanol 7.47
    n-pentane 1.58
    1-propoxy-2-propanol 32.35
    1-methoxy-2-propyl acetate 71.45
    2-(2-methoxypropoxy) propanol 41.05
    mesitylene 16.03
    ε-caprolactone 132.61
    p-cymene 19.51
    epichlorohydrin 295.8
    1,1,1-trichloroethane 161.04
    2-aminoethanol 14.11
    morpholine-4-carbaldehyde 241.84
    sulfolane 355.16
    2,2,4-trimethylpentane 2.35
    2-methyltetrahydrofuran 119.43
    n-hexyl acetate 34.75
    isooctane 1.17
    2-(2-butoxyethoxy)ethanol 35.81
    sec-butyl acetate 41.78
    tert-butyl acetate 60.81
    decalin 6.26
    glycerin 24.48
    diglyme 109.01
    acrylic acid 62.08
    isopropyl myristate 15.89
    n-butyric acid 46.31
    acetyl acetate 107.94
    di(2-ethylhexyl) phthalate 22.4
    ethyl propionate 67.87
    nitromethane 324.22
    1,2-diethoxyethane 37.5
    benzonitrile 68.14
    trioctyl phosphate 13.76
    1-bromopropane 48.2
    gamma-valerolactone 244.18
    n-decanol 7.57
    triethyl phosphate 49.74
    4-methyl-2-pentanol 7.32
    propionitrile 49.83
    vinylene carbonate 152.04
    1,1,2-trichlorotrifluoroethane 208.66
    DMS 78.72
    cumene 20.62
    2-octanol 6.63
    2-hexanone 44.57
    octyl acetate 20.18
    limonene 25.02
    1,2-dimethoxyethane 128.03
    ethyl orthosilicate 41.14
    tributyl phosphate 19.73
    diacetone alcohol 53.38
    N,N-dimethylaniline 55.26
    acrylonitrile 87.09
    aniline 46.0
    1,3-propanediol 20.99
    bromobenzene 73.11
    dibromomethane 167.7
    1,1,2,2-tetrachloroethane 251.53
    2-methyl-cyclohexyl acetate 54.74
    tetrabutyl urea 28.43
    diisobutyl methanol 11.32
    2-phenylethanol 46.54
    styrene 31.83
    dioctyl adipate 33.03
    dimethyl sulfate 188.24
    ethyl butyrate 59.63
    methyl lactate 48.48
    butyl lactate 21.33
    diethyl carbonate 57.49
    propanediol butyl ether 18.16
    triethyl orthoformate 44.53
    p-tert-butyltoluene 17.75
    methyl 4-tert-butylbenzoate 57.44
    morpholine 117.12
    tert-butylamine 14.45
    n-dodecanol 6.18
    dimethoxymethane 119.49
    ethylene carbonate 120.82
    cyrene 79.69
    2-ethoxyethyl acetate 49.94
    2-ethylhexyl acetate 44.43
    1,2,4-trichlorobenzene 110.08
    4-methylpyridine 104.28
    dibutyl ether 15.44
    2,6-dimethyl-4-heptanol 11.32
    DEF 99.09
    dimethyl isosorbide 113.44
    tetrachloroethylene 195.41
    eugenol 48.83
    triacetin 57.82
    span 80 25.61
    1,4-butanediol 10.17
    1,1-dichloroethane 115.59
    2-methyl-1-pentanol 13.07
    methyl formate 132.13
    2-methyl-1-butanol 10.29
    n-decane 1.97
    butyronitrile 35.95
    3,7-dimethyl-1-octanol 11.07
    1-chlorooctane 10.24
    1-chlorotetradecane 4.85
    n-nonane 1.74
    undecane 1.52
    tert-butylcyclohexane 4.38
    cyclooctane 2.32
    cyclopentanol 34.05
    tetrahydropyran 71.88
    tert-amyl methyl ether 30.95
    2,5,8-trioxanonane 76.82
    1-hexene 8.44
    2-isopropoxyethanol 34.75
    2,2,2-trifluoroethanol 88.92
    methyl butyrate 84.79

    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