3,4-Dimethoxychalcone

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  • Identifiers

    CAS number
    5416-71-7

    Molecular formula
    C17H16O3

    SMILES
    COC1=C(C=C(C=C1)/C=C/C(=O)C2=CC=CC=C2)OC

    Safety labels

  • Odor profile

    Fragrance
    Balsamic 63.7%
    Sweet 60.91%
    Spicy 60.64%
    Vanilla 56.43%
    Floral 54.27%
    Powdery 45.92%
    Warm 37.5%
    Creamy 35.74%
    Cinnamon 35.22%
    Woody 30.82%

     

    Flavor
    Bitter 53.46%
    Balsam 35.21%
    Sweet 25.66%
    Faint 23.87%
    Powdery 23.73%
    Honey 21.46%
    Wintergreen 21.45%
    Balsamic 20.99%
    Aniseed 20.67%
    Tarragon 20.55%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    7.38 (neutral)

    Molecular weight
    268.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    437°C

    Flash point

    • 164.04 ˚C est.

  • Synonyms

    • 3,4-Dimethoxychalcone
    • (E)-3-(3,4-dimethoxyphenyl)-1-phenylprop-2-en-1-one
    • RefChem:486309
    • 879-186-8
    • 5416-71-7
    • 3-(3,4-dimethoxyphenyl)-1-phenylprop-2-en-1-one
    • 53744-27-7
    • 53744-28-8
    • (E)-3,4-Dimethoxychalcone
    • (2E)-3-(3,4-dimethoxyphenyl)-1-phenylprop-2-en-1-one
    • NSC643172
    • MFCD00041327
    • 2-Propen-1-one, 3-(3,4-dimethoxyphenyl)-1-phenyl-
    • (E)-3-(3,4-dimethoxyphenyl)-1-phenyl-prop-2-en-1-one
    • 2-Propen-1-one, 3-(3,4-dimethoxyphenyl)-1-phenyl-, (2E)-
    • Antibacterial agent 65
    • Chalcone, 5
    • Chalcone,4-dimethoxy-
    • CHEMBL33943
    • orb1683655
    • orb1689568
    • SCHEMBL3133053
    • SCHEMBL30384064
    • BDBM86006
    • LSHZPTCZLWATBZ-CSKARUKUSA-N
    • DTXSID501369252
    • HY-W083373A
    • NSC11868
    • NSC-11868
    • NSC204995
    • NSC237973
    • SBB057902
    • AKOS000277526
    • 3,4-Dimethoxy benzylidene acetophenone
    • EBC-617484
    • MS-9831
    • NSC-204995
    • NSC-237973
    • NSC-643172
    • EBC-3189075
    • DA-49499
    • DA-61098
    • FD137917
    • PD206986
    • ST095852
    • SY275925
    • CS-0159082
    • 2-Propen-1-one,4-dimethoxyphenyl)-1-phenyl-
    • D85665
    • F554875
    • (2E)-3-(3,4-dimethoxyphenyl)-1-phenyl-2-propen-1-one
    • 2-Propen-1-one,3-(3,4-dimethoxyphenyl)-1-phenyl-, (2E)-
    • 5416-71-7

  • Applications

    3,4-Dimethoxychalcone, CAS 5416-71-7, is commonly used as an intermediate in organic synthesis for the pharmaceutical and specialty-chemicals sector; it is also explored as a UV-absorbing and stabilizing component for coatings, inks, and plastics. In fragrance and cosmetics research, it may serve as a fragrance-related intermediate or odorant precursor, and it can function as a building block for chromophores and dyes in polymer and coating formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 20.66
    methanol 18.47
    isopropanol 15.67
    water 0.06
    ethyl acetate 147.98
    n-propanol 20.24
    acetone 111.88
    n-butanol 17.11
    acetonitrile 91.46
    DMF 79.08
    toluene 54.19
    isobutanol 14.91
    1,4-dioxane 227.68
    methyl acetate 129.81
    THF 316.62
    2-butanone 103.41
    n-pentanol 21.24
    sec-butanol 19.65
    n-hexane 6.5
    ethylene glycol 9.9
    NMP 51.88
    cyclohexane 18.51
    DMSO 202.04
    n-butyl acetate 53.52
    n-octanol 13.27
    chloroform 452.52
    n-propyl acetate 73.44
    acetic acid 68.05
    dichloromethane 555.21
    cyclohexanone 120.58
    propylene glycol 12.29
    isopropyl acetate 71.44
    DMAc 104.35
    2-ethoxyethanol 71.82
    isopentanol 17.88
    n-heptane 8.23
    ethyl formate 63.6
    1,2-dichloroethane 349.47
    n-hexanol 22.19
    2-methoxyethanol 80.36
    isobutyl acetate 46.51
    tetrachloromethane 41.43
    n-pentyl acetate 35.37
    transcutol 168.14
    n-heptanol 14.93
    ethylbenzene 35.47
    MIBK 50.5
    2-propoxyethanol 60.65
    tert-butanol 37.75
    MTBE 44.49
    2-butoxyethanol 38.76
    propionic acid 45.11
    o-xylene 32.53
    formic acid 18.38
    diethyl ether 84.75
    m-xylene 28.38
    p-xylene 39.4
    chlorobenzene 78.2
    dimethyl carbonate 69.3
    n-octane 5.29
    formamide 56.75
    cyclopentanone 173.41
    2-pentanone 76.17
    anisole 76.1
    cyclopentyl methyl ether 71.93
    gamma-butyrolactone 193.17
    1-methoxy-2-propanol 56.16
    pyridine 158.42
    3-pentanone 78.81
    furfural 152.7
    n-dodecane 4.02
    diethylene glycol 49.63
    diisopropyl ether 23.86
    tert-amyl alcohol 29.75
    acetylacetone 136.3
    n-hexadecane 4.65
    acetophenone 73.35
    methyl propionate 95.69
    isopentyl acetate 51.19
    trichloroethylene 505.49
    n-nonanol 15.38
    cyclohexanol 29.28
    benzyl alcohol 46.45
    2-ethylhexanol 20.9
    isooctanol 15.27
    dipropyl ether 45.38
    1,2-dichlorobenzene 82.51
    ethyl lactate 34.69
    propylene carbonate 88.73
    n-methylformamide 48.31
    2-pentanol 15.57
    n-pentane 4.21
    1-propoxy-2-propanol 43.64
    1-methoxy-2-propyl acetate 73.0
    2-(2-methoxypropoxy) propanol 50.04
    mesitylene 21.44
    ε-caprolactone 91.99
    p-cymene 21.52
    epichlorohydrin 333.08
    1,1,1-trichloroethane 203.95
    2-aminoethanol 16.55
    morpholine-4-carbaldehyde 98.17
    sulfolane 178.83
    2,2,4-trimethylpentane 3.86
    2-methyltetrahydrofuran 113.52
    n-hexyl acetate 40.13
    isooctane 3.02
    2-(2-butoxyethoxy)ethanol 59.43
    sec-butyl acetate 51.31
    tert-butyl acetate 73.56
    decalin 9.47
    glycerin 23.86
    diglyme 153.16
    acrylic acid 46.31
    isopropyl myristate 23.42
    n-butyric acid 52.98
    acetyl acetate 98.13
    di(2-ethylhexyl) phthalate 20.85
    ethyl propionate 72.23
    nitromethane 210.34
    1,2-diethoxyethane 89.74
    benzonitrile 58.19
    trioctyl phosphate 14.06
    1-bromopropane 93.89
    gamma-valerolactone 163.13
    n-decanol 13.18
    triethyl phosphate 41.3
    4-methyl-2-pentanol 12.95
    propionitrile 66.97
    vinylene carbonate 88.54
    1,1,2-trichlorotrifluoroethane 133.87
    DMS 68.33
    cumene 24.88
    2-octanol 11.43
    2-hexanone 59.65
    octyl acetate 25.59
    limonene 26.33
    1,2-dimethoxyethane 166.02
    ethyl orthosilicate 38.24
    tributyl phosphate 20.71
    diacetone alcohol 62.68
    N,N-dimethylaniline 46.64
    acrylonitrile 91.46
    aniline 46.38
    1,3-propanediol 28.5
    bromobenzene 87.73
    dibromomethane 309.41
    1,1,2,2-tetrachloroethane 335.72
    2-methyl-cyclohexyl acetate 49.61
    tetrabutyl urea 28.3
    diisobutyl methanol 18.82
    2-phenylethanol 43.73
    styrene 42.87
    dioctyl adipate 38.71
    dimethyl sulfate 91.87
    ethyl butyrate 62.03
    methyl lactate 39.61
    butyl lactate 26.52
    diethyl carbonate 51.76
    propanediol butyl ether 24.94
    triethyl orthoformate 49.66
    p-tert-butyltoluene 19.91
    methyl 4-tert-butylbenzoate 54.8
    morpholine 163.87
    tert-butylamine 21.08
    n-dodecanol 11.61
    dimethoxymethane 122.02
    ethylene carbonate 75.23
    cyrene 57.82
    2-ethoxyethyl acetate 67.04
    2-ethylhexyl acetate 41.56
    1,2,4-trichlorobenzene 91.47
    4-methylpyridine 79.05
    dibutyl ether 35.27
    2,6-dimethyl-4-heptanol 18.82
    DEF 69.7
    dimethyl isosorbide 106.03
    tetrachloroethylene 210.73
    eugenol 51.6
    triacetin 64.23
    span 80 31.01
    1,4-butanediol 15.02
    1,1-dichloroethane 198.25
    2-methyl-1-pentanol 21.81
    methyl formate 57.75
    2-methyl-1-butanol 16.71
    n-decane 6.44
    butyronitrile 49.57
    3,7-dimethyl-1-octanol 16.82
    1-chlorooctane 19.22
    1-chlorotetradecane 9.98
    n-nonane 5.92
    undecane 4.88
    tert-butylcyclohexane 7.49
    cyclooctane 7.21
    cyclopentanol 31.06
    tetrahydropyran 149.99
    tert-amyl methyl ether 36.62
    2,5,8-trioxanonane 109.56
    1-hexene 18.92
    2-isopropoxyethanol 52.46
    2,2,2-trifluoroethanol 37.48
    methyl butyrate 81.37

    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