trans-4-(3,4-Dimethoxyphenyl)but-3-en-1-yl acetate

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  • Identifiers

    CAS number
    69768-98-5

    SMILES
    COc1ccc(/C=C/CCOC(C)=O)cc1OC

  • Odor profile

    Sweet 85.66%
    Floral 85.21%
    Spicy 68.71%
    Fruity 56.23%
    Balsamic 55.04%
    Powdery 49.36%
    Woody 45.0%
    Vanilla 44.83%
    Fresh 43.21%
    Clove 38.93%

    Scent© AI

  • Properties

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    342°C

    Flash point est.
    146.96 ˚C

  • Applications

    trans-4-(3,4-Dimethoxyphenyl)but-3-en-1-yl acetate (CAS 69768-98-5) is commonly employed as a synthetic intermediate in medicinal and organic chemistry to build substituted phenethyl/allyl frameworks with an acetate protecting group, enabling stepwise assembly of methylated catechol/vanillyl derivatives, serving as a precursor for selective deprotection/oxidation to the corresponding alcohols or acids, and as a semi-natural motif for SAR studies of TRP channel modulators, redox enzyme inhibitors, or antioxidants; it is also used as a model substrate for Michael addition/allylation, Claisen rearrangement, enzymatic ester cleavage, and as an analytical reference in LC–MS/NMR for tracking methoxy/acetoxy modifications on aromatic rings, as well as in functional organic materials where the allyl–acetate handle supports coupling or polymer network formation under mild conditions.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 72.13
    methanol 90.73
    isopropanol 61.18
    water 0.31
    ethyl acetate 197.7
    n-propanol 59.51
    acetone 255.18
    n-butanol 51.35
    acetonitrile 208.71
    DMF 244.7
    toluene 56.26
    isobutanol 44.49
    1,4-dioxane 311.58
    methyl acetate 170.77
    THF 440.79
    2-butanone 143.77
    n-pentanol 52.16
    sec-butanol 62.52
    n-hexane 10.86
    ethylene glycol 41.2
    NMP 211.32
    cyclohexane 21.66
    DMSO 703.07
    n-butyl acetate 81.73
    n-octanol 24.13
    chloroform 617.92
    n-propyl acetate 100.53
    acetic acid 195.14
    dichloromethane 769.68
    cyclohexanone 191.49
    propylene glycol 51.09
    isopropyl acetate 89.38
    DMAc 319.92
    2-ethoxyethanol 192.29
    isopentanol 47.19
    n-heptane 7.2
    ethyl formate 92.24
    1,2-dichloroethane 434.87
    n-hexanol 39.81
    2-methoxyethanol 236.45
    isobutyl acetate 61.69
    tetrachloromethane 58.77
    n-pentyl acetate 44.28
    transcutol 329.24
    n-heptanol 21.62
    ethylbenzene 43.45
    MIBK 73.65
    2-propoxyethanol 112.93
    tert-butanol 126.7
    MTBE 105.57
    2-butoxyethanol 56.75
    propionic acid 93.78
    o-xylene 49.44
    formic acid 70.49
    diethyl ether 137.46
    m-xylene 44.72
    p-xylene 53.08
    chlorobenzene 108.02
    dimethyl carbonate 92.0
    n-octane 4.15
    formamide 141.39
    cyclopentanone 259.66
    2-pentanone 113.75
    anisole 111.88
    cyclopentyl methyl ether 143.97
    gamma-butyrolactone 316.23
    1-methoxy-2-propanol 147.85
    pyridine 165.68
    3-pentanone 112.43
    furfural 253.92
    n-dodecane 4.01
    diethylene glycol 121.7
    diisopropyl ether 37.32
    tert-amyl alcohol 88.7
    acetylacetone 198.62
    n-hexadecane 4.63
    acetophenone 111.9
    methyl propionate 148.59
    isopentyl acetate 74.25
    trichloroethylene 608.0
    n-nonanol 24.69
    cyclohexanol 75.65
    benzyl alcohol 80.42
    2-ethylhexanol 32.36
    isooctanol 21.62
    dipropyl ether 59.53
    1,2-dichlorobenzene 116.38
    ethyl lactate 65.85
    propylene carbonate 142.46
    n-methylformamide 109.41
    2-pentanol 40.65
    n-pentane 7.53
    1-propoxy-2-propanol 75.91
    1-methoxy-2-propyl acetate 101.87
    2-(2-methoxypropoxy) propanol 91.51
    mesitylene 31.0
    ε-caprolactone 165.97
    p-cymene 27.45
    epichlorohydrin 420.86
    1,1,1-trichloroethane 288.36
    2-aminoethanol 61.37
    morpholine-4-carbaldehyde 254.0
    sulfolane 391.29
    2,2,4-trimethylpentane 7.6
    2-methyltetrahydrofuran 218.63
    n-hexyl acetate 62.97
    isooctane 4.51
    2-(2-butoxyethoxy)ethanol 101.76
    sec-butyl acetate 69.39
    tert-butyl acetate 103.67
    decalin 13.43
    glycerin 98.49
    diglyme 227.16
    acrylic acid 97.69
    isopropyl myristate 32.17
    n-butyric acid 100.71
    acetyl acetate 142.86
    di(2-ethylhexyl) phthalate 35.78
    ethyl propionate 104.5
    nitromethane 404.87
    1,2-diethoxyethane 118.66
    benzonitrile 89.54
    trioctyl phosphate 22.61
    1-bromopropane 156.95
    gamma-valerolactone 281.43
    n-decanol 20.09
    triethyl phosphate 64.45
    4-methyl-2-pentanol 25.86
    propionitrile 116.26
    vinylene carbonate 142.48
    1,1,2-trichlorotrifluoroethane 255.68
    DMS 101.78
    cumene 33.46
    2-octanol 17.58
    2-hexanone 89.82
    octyl acetate 37.8
    limonene 37.94
    1,2-dimethoxyethane 278.17
    ethyl orthosilicate 58.27
    tributyl phosphate 34.71
    diacetone alcohol 102.42
    N,N-dimethylaniline 79.64
    acrylonitrile 144.49
    aniline 82.53
    1,3-propanediol 84.63
    bromobenzene 122.42
    dibromomethane 451.7
    1,1,2,2-tetrachloroethane 494.79
    2-methyl-cyclohexyl acetate 73.68
    tetrabutyl urea 45.61
    diisobutyl methanol 24.19
    2-phenylethanol 60.18
    styrene 54.51
    dioctyl adipate 58.48
    dimethyl sulfate 177.89
    ethyl butyrate 85.03
    methyl lactate 77.05
    butyl lactate 40.94
    diethyl carbonate 77.88
    propanediol butyl ether 51.89
    triethyl orthoformate 71.23
    p-tert-butyltoluene 25.95
    methyl 4-tert-butylbenzoate 79.17
    morpholine 299.74
    tert-butylamine 62.6
    n-dodecanol 17.13
    dimethoxymethane 231.62
    ethylene carbonate 121.64
    cyrene 112.85
    2-ethoxyethyl acetate 83.32
    2-ethylhexyl acetate 60.38
    1,2,4-trichlorobenzene 133.46
    4-methylpyridine 126.35
    dibutyl ether 46.3
    2,6-dimethyl-4-heptanol 24.19
    DEF 132.46
    dimethyl isosorbide 159.28
    tetrachloroethylene 276.45
    eugenol 77.45
    triacetin 103.15
    span 80 58.24
    1,4-butanediol 45.62
    1,1-dichloroethane 305.4
    2-methyl-1-pentanol 50.93
    methyl formate 108.7
    2-methyl-1-butanol 46.45
    n-decane 6.33
    butyronitrile 98.99
    3,7-dimethyl-1-octanol 28.42
    1-chlorooctane 24.54
    1-chlorotetradecane 12.66
    n-nonane 5.84
    undecane 4.88
    tert-butylcyclohexane 11.15
    cyclooctane 6.93
    cyclopentanol 88.12
    tetrahydropyran 231.06
    tert-amyl methyl ether 83.46
    2,5,8-trioxanonane 173.36
    1-hexene 33.72
    2-isopropoxyethanol 113.86
    2,2,2-trifluoroethanol 93.75
    methyl butyrate 122.18

    Scent© AI

1 3

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

Botanical

Name CAS Botanical Proportion
Zingiber cassumunar root (Indonesia) 2 Zingiber cassumunar Roxb., fam. Zingiberaceae 7.5%