(Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal

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  • Identifiers

    CAS number
    99217-07-9

    Molecular formula
    C12H14O4

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

    Safety labels

  • Odor profile

    Fragrance
    Sweet 75.58%
    Spicy 69.55%
    Vanilla 64.01%
    Floral 53.82%
    Woody 49.86%
    Warm 43.06%
    Powdery 40.88%
    Balsamic 37.46%
    Clove 37.01%
    Creamy 36.75%

     

    Flavor
    Sweet 40.0%
    Woody 39.8%
    Spice 33.02%
    Spicy 29.88%
    Vanilla 28.97%
    Floral 28.94%
    Caramel 28.36%
    Creamy 27.47%
    Fruity 26.33%
    Powdery 23.75%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    6.29 (neutral)

    Molecular weight
    222.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    365°C

    Melting point expt.

    • 85 °C

    Flash point

    • 145.28 ˚C est.

  • Synonyms

    • (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal
    • (2Z)-3-(2,4,5-trimethoxyphenyl)prop-2-enal
    • CHEMBL1163242
    • CHEBI:174139
    • DTXSID401268695
    • 99217-07-9
    • (Z)-3-(2,4,5-trimethoxyphenyl)prop-2-enal
    • (2Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal
    • 99217-07-9

  • Applications

    (Z)-3-(2,4,5-Trimethoxyphenyl)-2-propenal (CAS 99217-07-9) is primarily used as an aroma-chemical ingredient, serving as an odorant and fragrance component in perfumery and consumer products. It is commonly evaluated for use in cosmetics and personal care products as a fragrance ingredient, as well as in household cleaning formulations to impart scent. In industrial manufacturing, it may function as an intermediate for synthesizing additional fragrance compounds or related chemicals. Its potential roles as a fragrance additive in coatings/inks and as an aroma component in aroma systems are also noted, subject to regulatory approval and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 30.33
    methanol 40.2
    isopropanol 18.08
    water 0.64
    ethyl acetate 178.26
    n-propanol 20.5
    acetone 164.31
    n-butanol 16.34
    acetonitrile 159.11
    DMF 184.62
    toluene 34.1
    isobutanol 15.25
    1,4-dioxane 227.25
    methyl acetate 169.88
    THF 259.89
    2-butanone 93.63
    n-pentanol 18.96
    sec-butanol 16.33
    n-hexane 3.91
    ethylene glycol 39.97
    NMP 188.5
    cyclohexane 15.73
    DMSO 324.52
    n-butyl acetate 70.01
    n-octanol 15.15
    chloroform 387.0
    n-propyl acetate 89.27
    acetic acid 143.49
    dichloromethane 495.3
    cyclohexanone 145.44
    propylene glycol 17.43
    isopropyl acetate 69.92
    DMAc 191.36
    2-ethoxyethanol 97.49
    isopentanol 18.33
    n-heptane 6.25
    ethyl formate 124.36
    1,2-dichloroethane 318.38
    n-hexanol 23.97
    2-methoxyethanol 137.06
    isobutyl acetate 48.66
    tetrachloromethane 68.52
    n-pentyl acetate 36.21
    transcutol 120.2
    n-heptanol 15.58
    ethylbenzene 33.06
    MIBK 40.86
    2-propoxyethanol 77.77
    tert-butanol 43.88
    MTBE 42.65
    2-butoxyethanol 42.69
    propionic acid 70.5
    o-xylene 40.03
    formic acid 69.44
    diethyl ether 62.37
    m-xylene 28.18
    p-xylene 43.49
    chlorobenzene 91.66
    dimethyl carbonate 99.07
    n-octane 3.56
    formamide 140.1
    cyclopentanone 206.95
    2-pentanone 66.39
    anisole 83.9
    cyclopentyl methyl ether 82.85
    gamma-butyrolactone 329.76
    1-methoxy-2-propanol 65.52
    pyridine 161.25
    3-pentanone 72.66
    furfural 296.38
    n-dodecane 3.33
    diethylene glycol 97.16
    diisopropyl ether 19.38
    tert-amyl alcohol 30.08
    acetylacetone 140.74
    n-hexadecane 3.88
    acetophenone 98.56
    methyl propionate 124.49
    isopentyl acetate 57.97
    trichloroethylene 500.56
    n-nonanol 15.96
    cyclohexanol 37.81
    benzyl alcohol 61.97
    2-ethylhexanol 24.12
    isooctanol 15.01
    dipropyl ether 39.58
    1,2-dichlorobenzene 107.58
    ethyl lactate 52.2
    propylene carbonate 172.7
    n-methylformamide 114.62
    2-pentanol 12.46
    n-pentane 3.19
    1-propoxy-2-propanol 46.45
    1-methoxy-2-propyl acetate 78.55
    2-(2-methoxypropoxy) propanol 50.49
    mesitylene 22.68
    ε-caprolactone 140.62
    p-cymene 24.47
    epichlorohydrin 347.29
    1,1,1-trichloroethane 244.21
    2-aminoethanol 31.93
    morpholine-4-carbaldehyde 208.29
    sulfolane 318.68
    2,2,4-trimethylpentane 3.73
    2-methyltetrahydrofuran 134.78
    n-hexyl acetate 42.63
    isooctane 2.53
    2-(2-butoxyethoxy)ethanol 53.44
    sec-butyl acetate 51.57
    tert-butyl acetate 69.47
    decalin 10.23
    glycerin 50.8
    diglyme 142.34
    acrylic acid 93.19
    isopropyl myristate 22.13
    n-butyric acid 74.76
    acetyl acetate 142.28
    di(2-ethylhexyl) phthalate 26.74
    ethyl propionate 88.23
    nitromethane 354.53
    1,2-diethoxyethane 61.48
    benzonitrile 86.06
    trioctyl phosphate 17.83
    1-bromopropane 76.86
    gamma-valerolactone 241.05
    n-decanol 13.17
    triethyl phosphate 57.85
    4-methyl-2-pentanol 11.36
    propionitrile 79.54
    vinylene carbonate 178.98
    1,1,2-trichlorotrifluoroethane 254.79
    DMS 85.51
    cumene 25.81
    2-octanol 11.1
    2-hexanone 60.1
    octyl acetate 26.97
    limonene 32.42
    1,2-dimethoxyethane 184.68
    ethyl orthosilicate 47.92
    tributyl phosphate 25.2
    diacetone alcohol 64.51
    N,N-dimethylaniline 58.12
    acrylonitrile 128.13
    aniline 62.74
    1,3-propanediol 43.39
    bromobenzene 96.18
    dibromomethane 265.41
    1,1,2,2-tetrachloroethane 351.41
    2-methyl-cyclohexyl acetate 61.52
    tetrabutyl urea 34.34
    diisobutyl methanol 17.53
    2-phenylethanol 54.14
    styrene 41.74
    dioctyl adipate 41.15
    dimethyl sulfate 167.43
    ethyl butyrate 75.51
    methyl lactate 62.6
    butyl lactate 29.55
    diethyl carbonate 73.05
    propanediol butyl ether 28.22
    triethyl orthoformate 56.75
    p-tert-butyltoluene 22.79
    methyl 4-tert-butylbenzoate 60.96
    morpholine 181.43
    tert-butylamine 23.6
    n-dodecanol 11.14
    dimethoxymethane 155.3
    ethylene carbonate 147.78
    cyrene 87.84
    2-ethoxyethyl acetate 63.66
    2-ethylhexyl acetate 50.86
    1,2,4-trichlorobenzene 126.52
    4-methylpyridine 109.55
    dibutyl ether 25.84
    2,6-dimethyl-4-heptanol 17.53
    DEF 101.47
    dimethyl isosorbide 114.9
    tetrachloroethylene 254.37
    eugenol 58.83
    triacetin 69.85
    span 80 34.61
    1,4-butanediol 21.7
    1,1-dichloroethane 189.01
    2-methyl-1-pentanol 20.97
    methyl formate 155.13
    2-methyl-1-butanol 16.16
    n-decane 4.89
    butyronitrile 60.76
    3,7-dimethyl-1-octanol 17.45
    1-chlorooctane 17.6
    1-chlorotetradecane 9.64
    n-nonane 4.49
    undecane 3.9
    tert-butylcyclohexane 7.33
    cyclooctane 5.67
    cyclopentanol 47.13
    tetrahydropyran 119.91
    tert-amyl methyl ether 36.51
    2,5,8-trioxanonane 97.76
    1-hexene 13.2
    2-isopropoxyethanol 60.37
    2,2,2-trifluoroethanol 105.19
    methyl butyrate 106.6

    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