4-Allyl-2-methoxyphenyl isobutyrate

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  • Identifiers

    CAS number
    84604-53-5

    Molecular formula
    C14H18O3

    SMILES
    CC(C)C(=O)OC1=C(C=C(C=C1)CC=C)OC

    Safety labels

  • Odor profile

    Fragrance
    Fruity 86.78%
    Sweet 64.62%
    Spicy 56.66%
    Woody 53.86%
    Floral 40.51%
    Berry 39.99%
    Dry 35.95%
    Warm 33.86%
    Herbal 33.81%
    Green 32.67%

     

    Flavor
    Fruity 61.38%
    Sweet 42.25%
    Floral 40.22%
    Woody 34.82%
    Spicy 30.58%
    Spice 29.69%
    Berry 27.94%
    Tropical 25.48%
    Grape 24.73%
    Powdery 23.39%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    7.08 (neutral)

    Molecular weight
    234.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    283°C

    Flash point

    • 120.89 ˚C est.

  • Synonyms

    • 4-Allyl-2-methoxyphenyl isobutyrate
    • 84604-53-5
    • eugenyl isobutyrate
    • EINECS 283-334-1
    • eugenol isobutyrate
    • CM6ZE5VQ4B
    • SCHEMBL19900387
    • DTXSID70233585
    • HWQRDSDZKQARQB-UHFFFAOYSA-N
    • 2-METHOXY-4-(PROP-2-EN-1-YL)PHENYL 2-METHYLPROPANOATE
    • NS00038570
    • Q65225845
    • 2-Methoxy-4-(2-propen-1-yl)phenyl 2-methylpropanoate
    • Propanoic acid, 2-methyl-, 2-methoxy-4-(2-propen-1-yl)phenyl ester
    • 84604-53-5

  • Applications

    4-Allyl-2-methoxyphenyl isobutyrate, CAS 84604-53-5, is a fragrance-related ester used primarily in perfumery and cosmetics as a fragrance ingredient and can act as a fixative to extend scent retention. It is also added to household products and cleaning formulations to provide a fragrance profile and enhance consumer appeal. In the fragrance-chemistry sector, this compound can serve as a starting material or intermediate for the synthesis of more complex aroma compounds and high-end fragrance blends. Its ester functionality makes it a useful intermediate for various fragrance-related syntheses in industrial manufacturing.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1674.66
    methanol 1764.01
    isopropanol 1167.29
    water 0.46
    ethyl acetate 3808.43
    n-propanol 1385.15
    acetone 3217.76
    n-butanol 1304.18
    acetonitrile 2528.47
    DMF 3105.56
    toluene 1552.08
    isobutanol 1084.85
    1,4-dioxane 2115.85
    methyl acetate 2686.98
    THF 2558.6
    2-butanone 2713.24
    n-pentanol 815.05
    sec-butanol 1476.62
    n-hexane 106.33
    ethylene glycol 162.42
    NMP 1841.83
    cyclohexane 274.42
    DMSO 1751.6
    n-butyl acetate 1736.65
    n-octanol 322.34
    chloroform 4713.69
    n-propyl acetate 1481.8
    acetic acid 1728.75
    dichloromethane 5216.43
    cyclohexanone 2590.28
    propylene glycol 269.12
    isopropyl acetate 1687.05
    DMAc 2433.66
    2-ethoxyethanol 1206.15
    isopentanol 1173.36
    n-heptane 45.69
    ethyl formate 1534.58
    1,2-dichloroethane 3681.03
    n-hexanol 779.59
    2-methoxyethanol 1840.61
    isobutyl acetate 768.78
    tetrachloromethane 545.55
    n-pentyl acetate 700.19
    transcutol 2790.12
    n-heptanol 319.93
    ethylbenzene 644.97
    MIBK 1100.95
    2-propoxyethanol 1117.27
    tert-butanol 1614.87
    MTBE 2167.32
    2-butoxyethanol 595.31
    propionic acid 1213.76
    o-xylene 721.75
    formic acid 406.88
    diethyl ether 2383.69
    m-xylene 783.98
    p-xylene 803.45
    chlorobenzene 1599.55
    dimethyl carbonate 886.22
    n-octane 32.47
    formamide 1009.24
    cyclopentanone 2581.83
    2-pentanone 2415.08
    anisole 1180.95
    cyclopentyl methyl ether 1478.43
    gamma-butyrolactone 2630.23
    1-methoxy-2-propanol 1369.1
    pyridine 2645.32
    3-pentanone 1793.57
    furfural 1959.01
    n-dodecane 28.54
    diethylene glycol 700.39
    diisopropyl ether 541.02
    tert-amyl alcohol 1684.68
    acetylacetone 2188.08
    n-hexadecane 33.75
    acetophenone 1062.07
    methyl propionate 2310.26
    isopentyl acetate 1351.33
    trichloroethylene 6160.47
    n-nonanol 274.94
    cyclohexanol 1253.99
    benzyl alcohol 884.84
    2-ethylhexanol 478.36
    isooctanol 274.73
    dipropyl ether 479.2
    1,2-dichlorobenzene 1226.52
    ethyl lactate 418.89
    propylene carbonate 1541.02
    n-methylformamide 1499.37
    2-pentanol 1145.89
    n-pentane 114.06
    1-propoxy-2-propanol 720.71
    1-methoxy-2-propyl acetate 1107.97
    2-(2-methoxypropoxy) propanol 486.27
    mesitylene 384.08
    ε-caprolactone 2166.32
    p-cymene 253.08
    epichlorohydrin 3423.7
    1,1,1-trichloroethane 2832.21
    2-aminoethanol 435.58
    morpholine-4-carbaldehyde 1760.44
    sulfolane 1914.38
    2,2,4-trimethylpentane 88.78
    2-methyltetrahydrofuran 2425.72
    n-hexyl acetate 885.87
    isooctane 61.39
    2-(2-butoxyethoxy)ethanol 725.95
    sec-butyl acetate 945.56
    tert-butyl acetate 1361.99
    decalin 132.62
    glycerin 323.17
    diglyme 1457.38
    acrylic acid 962.64
    isopropyl myristate 284.76
    n-butyric acid 1904.02
    acetyl acetate 1763.83
    di(2-ethylhexyl) phthalate 247.31
    ethyl propionate 1232.62
    nitromethane 3370.18
    1,2-diethoxyethane 1208.56
    benzonitrile 1215.6
    trioctyl phosphate 179.67
    1-bromopropane 1839.92
    gamma-valerolactone 2495.67
    n-decanol 195.08
    triethyl phosphate 313.44
    4-methyl-2-pentanol 497.08
    propionitrile 1741.65
    vinylene carbonate 1417.16
    1,1,2-trichlorotrifluoroethane 1586.11
    DMS 808.84
    cumene 334.9
    2-octanol 254.14
    2-hexanone 1157.15
    octyl acetate 375.66
    limonene 376.14
    1,2-dimethoxyethane 1904.68
    ethyl orthosilicate 307.5
    tributyl phosphate 251.94
    diacetone alcohol 1130.83
    N,N-dimethylaniline 597.04
    acrylonitrile 1979.26
    aniline 1233.07
    1,3-propanediol 825.92
    bromobenzene 1883.01
    dibromomethane 3338.79
    1,1,2,2-tetrachloroethane 4445.09
    2-methyl-cyclohexyl acetate 555.3
    tetrabutyl urea 282.51
    diisobutyl methanol 262.35
    2-phenylethanol 754.23
    styrene 870.72
    dioctyl adipate 381.21
    dimethyl sulfate 941.05
    ethyl butyrate 913.02
    methyl lactate 562.68
    butyl lactate 419.41
    diethyl carbonate 606.21
    propanediol butyl ether 475.76
    triethyl orthoformate 477.96
    p-tert-butyltoluene 236.01
    methyl 4-tert-butylbenzoate 507.7
    morpholine 2558.73
    tert-butylamine 885.0
    n-dodecanol 145.84
    dimethoxymethane 1955.08
    ethylene carbonate 1282.13
    cyrene 503.97
    2-ethoxyethyl acetate 982.68
    2-ethylhexyl acetate 994.6
    1,2,4-trichlorobenzene 1346.02
    4-methylpyridine 2947.99
    dibutyl ether 494.3
    2,6-dimethyl-4-heptanol 262.35
    DEF 2466.84
    dimethyl isosorbide 820.92
    tetrachloroethylene 2758.55
    eugenol 498.3
    triacetin 664.78
    span 80 387.86
    1,4-butanediol 327.08
    1,1-dichloroethane 3558.6
    2-methyl-1-pentanol 885.5
    methyl formate 1236.41
    2-methyl-1-butanol 1253.96
    n-decane 47.2
    butyronitrile 1764.05
    3,7-dimethyl-1-octanol 347.67
    1-chlorooctane 269.76
    1-chlorotetradecane 97.89
    n-nonane 43.75
    undecane 34.95
    tert-butylcyclohexane 109.32
    cyclooctane 73.0
    cyclopentanol 1001.88
    tetrahydropyran 2501.39
    tert-amyl methyl ether 1486.18
    2,5,8-trioxanonane 846.38
    1-hexene 507.94
    2-isopropoxyethanol 838.75
    2,2,2-trifluoroethanol 522.09
    methyl butyrate 1652.71

    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