5-Ethenyl-1,2,3-trimethoxybenzene

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  • Identifiers

    CAS number
    13400-02-7

    Molecular formula
    C11H14O3

    SMILES
    COC1=CC(=CC(=C1OC)OC)C=C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Spicy 74.14%
    Floral 63.62%
    Sweet 58.9%
    Woody 58.01%
    Phenolic 44.03%
    Fruity 43.7%
    Clove 40.61%
    Herbal 38.08%
    Vanilla 36.87%
    Green 36.68%

     

    Flavor
    Fruity 38.21%
    Spice 35.4%
    Woody 28.68%
    Green 26.4%
    Floral 25.61%
    Flower 25.6%
    Bitter 23.48%
    Spicy 22.35%
    Musty 22.2%
    Parsley 22.08%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    7.47 (neutral)

    Molecular weight
    194.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    282°C

    Flash point

    • 98.89 ˚C est.

  • Synonyms

    • 5-ethenyl-1,2,3-trimethoxybenzene
    • RefChem:535397
    • 866-354-0
    • 13400-02-7
    • 3,4,5-trimethoxystyrene
    • Benzene, 5-ethenyl-1,2,3-trimethoxy-
    • 1,2,3-Trimethoxy-5-vinylbenzene
    • SCHEMBL5613600
    • SCHEMBL6199091
    • SCHEMBL10423619
    • DTXSID30471688
    • 1,2,3-trimethoxy-5-vinyl-benzene
    • 4-Ethenyl-1,2,3-trimethoxybenzene
    • MFCD20268712
    • AKOS013993568
    • G79189
    • EN300-1831969
    • 13400-02-7

  • Applications

    5-Ethenyl-1,2,3-trimethoxybenzene is primarily used as a synthetic intermediate in fragrance and flavor chemistry, enabling access to more complex aroma compounds via its methoxy-substituted aryl vinyl framework. It is commonly evaluated as a building block for aroma ingredient development in perfumery and cosmetics, with appropriate regulatory compliance. It can serve as a precursor or co-monomer in specialty polymers and coatings, where the aryl vinyl functionality can be incorporated into resins or inks. In research and development, it is used to explore aromatic substitution chemistry and to generate derivatives for materials and fragrance applications. Any practical use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 270.23
    methanol 257.54
    isopropanol 177.44
    water 1.31
    ethyl acetate 493.8
    n-propanol 221.04
    acetone 771.13
    n-butanol 178.58
    acetonitrile 595.44
    DMF 1014.34
    toluene 170.52
    isobutanol 151.25
    1,4-dioxane 1058.8
    methyl acetate 675.63
    THF 964.39
    2-butanone 480.26
    n-pentanol 147.92
    sec-butanol 172.01
    n-hexane 26.38
    ethylene glycol 242.87
    NMP 590.48
    cyclohexane 111.53
    DMSO 821.5
    n-butyl acetate 258.36
    n-octanol 110.07
    chloroform 1660.49
    n-propyl acetate 301.04
    acetic acid 543.46
    dichloromethane 1860.15
    cyclohexanone 674.38
    propylene glycol 152.44
    isopropyl acetate 218.95
    DMAc 489.81
    2-ethoxyethanol 424.15
    isopentanol 128.03
    n-heptane 39.22
    ethyl formate 656.67
    1,2-dichloroethane 1114.65
    n-hexanol 177.24
    2-methoxyethanol 696.67
    isobutyl acetate 151.54
    tetrachloromethane 384.88
    n-pentyl acetate 177.59
    transcutol 379.42
    n-heptanol 112.72
    ethylbenzene 117.67
    MIBK 150.04
    2-propoxyethanol 353.32
    tert-butanol 233.03
    MTBE 196.5
    2-butoxyethanol 210.43
    propionic acid 368.42
    o-xylene 132.83
    formic acid 196.06
    diethyl ether 289.2
    m-xylene 112.81
    p-xylene 170.6
    chlorobenzene 412.95
    dimethyl carbonate 320.03
    n-octane 25.2
    formamide 395.21
    cyclopentanone 898.9
    2-pentanone 326.79
    anisole 265.35
    cyclopentyl methyl ether 331.5
    gamma-butyrolactone 1214.78
    1-methoxy-2-propanol 357.72
    pyridine 761.01
    3-pentanone 290.06
    furfural 1082.23
    n-dodecane 20.32
    diethylene glycol 403.12
    diisopropyl ether 77.65
    tert-amyl alcohol 179.73
    acetylacetone 476.22
    n-hexadecane 23.57
    acetophenone 279.05
    methyl propionate 446.5
    isopentyl acetate 196.21
    trichloroethylene 1944.07
    n-nonanol 100.52
    cyclohexanol 253.13
    benzyl alcohol 269.75
    2-ethylhexanol 124.93
    isooctanol 87.18
    dipropyl ether 154.01
    1,2-dichlorobenzene 419.53
    ethyl lactate 185.68
    propylene carbonate 669.32
    n-methylformamide 680.27
    2-pentanol 109.63
    n-pentane 28.05
    1-propoxy-2-propanol 208.92
    1-methoxy-2-propyl acetate 249.02
    2-(2-methoxypropoxy) propanol 147.26
    mesitylene 82.37
    ε-caprolactone 575.36
    p-cymene 95.49
    epichlorohydrin 1194.51
    1,1,1-trichloroethane 924.12
    2-aminoethanol 227.88
    morpholine-4-carbaldehyde 695.0
    sulfolane 1104.32
    2,2,4-trimethylpentane 19.62
    2-methyltetrahydrofuran 544.11
    n-hexyl acetate 218.86
    isooctane 15.06
    2-(2-butoxyethoxy)ethanol 204.24
    sec-butyl acetate 145.28
    tert-butyl acetate 195.1
    decalin 49.85
    glycerin 255.27
    diglyme 500.77
    acrylic acid 402.07
    isopropyl myristate 97.16
    n-butyric acid 421.56
    acetyl acetate 382.25
    di(2-ethylhexyl) phthalate 100.89
    ethyl propionate 254.63
    nitromethane 1227.46
    1,2-diethoxyethane 208.99
    benzonitrile 378.3
    trioctyl phosphate 82.91
    1-bromopropane 359.8
    gamma-valerolactone 948.0
    n-decanol 79.54
    triethyl phosphate 138.32
    4-methyl-2-pentanol 61.72
    propionitrile 356.51
    vinylene carbonate 694.53
    1,1,2-trichlorotrifluoroethane 910.93
    DMS 244.51
    cumene 84.62
    2-octanol 79.98
    2-hexanone 226.54
    octyl acetate 125.9
    limonene 129.21
    1,2-dimethoxyethane 768.19
    ethyl orthosilicate 121.78
    tributyl phosphate 96.77
    diacetone alcohol 226.83
    N,N-dimethylaniline 157.28
    acrylonitrile 567.1
    aniline 248.4
    1,3-propanediol 309.6
    bromobenzene 437.28
    dibromomethane 1053.41
    1,1,2,2-tetrachloroethane 1414.6
    2-methyl-cyclohexyl acetate 174.69
    tetrabutyl urea 121.91
    diisobutyl methanol 74.51
    2-phenylethanol 224.23
    styrene 160.0
    dioctyl adipate 149.94
    dimethyl sulfate 440.78
    ethyl butyrate 227.18
    methyl lactate 250.54
    butyl lactate 138.07
    diethyl carbonate 205.72
    propanediol butyl ether 165.44
    triethyl orthoformate 163.98
    p-tert-butyltoluene 88.04
    methyl 4-tert-butylbenzoate 205.55
    morpholine 858.78
    tert-butylamine 136.12
    n-dodecanol 66.56
    dimethoxymethane 650.44
    ethylene carbonate 581.43
    cyrene 231.15
    2-ethoxyethyl acetate 222.93
    2-ethylhexyl acetate 166.62
    1,2,4-trichlorobenzene 471.41
    4-methylpyridine 487.73
    dibutyl ether 123.9
    2,6-dimethyl-4-heptanol 74.51
    DEF 389.56
    dimethyl isosorbide 300.79
    tetrachloroethylene 1088.38
    eugenol 194.41
    triacetin 224.39
    span 80 139.04
    1,4-butanediol 159.89
    1,1-dichloroethane 805.49
    2-methyl-1-pentanol 118.86
    methyl formate 836.06
    2-methyl-1-butanol 133.86
    n-decane 30.91
    butyronitrile 333.74
    3,7-dimethyl-1-octanol 89.21
    1-chlorooctane 104.42
    1-chlorotetradecane 51.85
    n-nonane 31.37
    undecane 24.44
    tert-butylcyclohexane 35.72
    cyclooctane 40.19
    cyclopentanol 330.88
    tetrahydropyran 608.82
    tert-amyl methyl ether 146.28
    2,5,8-trioxanonane 302.17
    1-hexene 78.91
    2-isopropoxyethanol 236.35
    2,2,2-trifluoroethanol 290.17
    methyl butyrate 378.07

    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