Pseudoisoeugenol 2-methylbutanoate

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  • Identifiers

    CAS number
    58989-20-1

    Molecular formula
    C15H20O3

    SMILES
    CCC(C)C(=O)OC1=C(C=C(C=C1)OC)/C=C/C

  • Odor profile

    Fruity 84.27%
    Sweet 59.15%
    Spicy 54.71%
    Floral 49.8%
    Herbal 44.23%
    Woody 42.6%
    Berry 40.58%
    Green 33.35%
    Warm 31.67%
    Dry 30.48%

    Scent© AI

  • Properties

    XLogP3-AA
    4.1

    pKa est.
    8.07 (weak base)

    Molecular weight
    248.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    293°C

    Flash point est.
    138.56 ˚C

  • Synonyms

    • Pseudoisoeugenol 2-methylbutanoate
    • 58989-20-1
    • 3VEW45M5RZ
    • trans-Pseudoisoeugenyl 2-methylbutyrate
    • UNII-3VEW45M5RZ
    • Butanoic acid, 2-methyl-, 4-methoxy-2-(1E)-1-propen-1-ylphenyl ester
    • 4-Methoxy-2-(trans-1-propenyl)phenyl (+/-)-2-methylbutanoate
    • 4-Methoxy-2-(trans-1-propenyl)phenyl 2-methylbutyrate
    • [4-methoxy-2-[(E)-prop-1-enyl]phenyl] 2-methylbutanoate
    • YARRWVYKHJNVHX-FNORWQNLSA-N
    • (E)-4-Methoxy-2-(prop-1-en-1-yl)phenyl 2-methylbutanoate
    • 4-methoxy-2-[(1E)-prop-1-en-1-yl]phenyl 2-methylbutanoate
    • 4-Methoxy-2-(trans-1-propenyl)phenyl (.+/-.)-2-methylbutanoate
    • Butanoic acid, 2-methyl-, 4-methoxy-2-(1E)-1-propenylphenyl ester
    • Butanoic acid, 2-methyl-, 4-methoxy-2-(1-propenyl)phenyl ester, (E)-

  • Applications

    Pseudoisoeugenol 2-methylbutanoate (CAS 58989-20-1) is used mainly in flavor and fragrance applications for its clove/carnation, warm spicy, balsamic, slightly fruity character: in fine fragrances (oriental, chypre, fougère, gourmand) to add spicy warmth and roundness; in personal care (soaps, shampoos, deodorants, creams) and functional fragrances for cleaners, home care, and candles to mask off-notes and improve dry-down; in flavorings at trace levels for baked goods, confectionery, beverages, spice blends, and tobacco to enrich clove–vanilla, sweet-warm nuances; it blends well with eugenol/isoeugenol, vanillin/ethyl vanillin, cinnamates, nutmeg, cinnamon, woody and balsamic resins, acting as a modifier with mild fixative behavior that can enhance perfume longevity on soap and substrates; it is also used as a reference standard in analysis and sensory training; usage should follow safety best practices, IFRA guidance, and local food regulations, with dose, stability, and formulation compatibility verified prior to commercialization.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1101.25
    methanol 1045.43
    isopropanol 781.7
    water 0.23
    ethyl acetate 2930.19
    n-propanol 997.74
    acetone 1973.23
    n-butanol 1015.19
    acetonitrile 1747.71
    DMF 2052.3
    toluene 1380.11
    isobutanol 773.61
    1,4-dioxane 2281.28
    methyl acetate 2084.79
    THF 1749.24
    2-butanone 2008.41
    n-pentanol 710.96
    sec-butanol 1072.03
    n-hexane 105.63
    ethylene glycol 94.36
    NMP 1295.87
    cyclohexane 272.61
    DMSO 1304.85
    n-butyl acetate 1351.08
    n-octanol 225.9
    chloroform 4754.15
    n-propyl acetate 1241.45
    acetic acid 1157.33
    dichloromethane 4875.51
    cyclohexanone 2066.98
    propylene glycol 191.64
    isopropyl acetate 1312.39
    DMAc 2138.2
    2-ethoxyethanol 1015.85
    isopentanol 962.94
    n-heptane 30.79
    ethyl formate 941.81
    1,2-dichloroethane 3513.6
    n-hexanol 629.38
    2-methoxyethanol 1355.02
    isobutyl acetate 666.71
    tetrachloromethane 519.58
    n-pentyl acetate 580.26
    transcutol 2359.7
    n-heptanol 247.03
    ethylbenzene 613.48
    MIBK 820.79
    2-propoxyethanol 891.13
    tert-butanol 1212.79
    MTBE 1899.25
    2-butoxyethanol 482.85
    propionic acid 849.09
    o-xylene 622.2
    formic acid 231.07
    diethyl ether 2119.45
    m-xylene 672.77
    p-xylene 748.59
    chlorobenzene 1561.34
    dimethyl carbonate 621.42
    n-octane 21.47
    formamide 578.93
    cyclopentanone 1748.43
    2-pentanone 1696.05
    anisole 1115.33
    cyclopentyl methyl ether 1108.37
    gamma-butyrolactone 1703.27
    1-methoxy-2-propanol 1010.21
    pyridine 2422.15
    3-pentanone 1391.71
    furfural 1577.2
    n-dodecane 20.72
    diethylene glycol 522.42
    diisopropyl ether 441.26
    tert-amyl alcohol 1300.44
    acetylacetone 1657.38
    n-hexadecane 24.67
    acetophenone 954.15
    methyl propionate 1735.52
    isopentyl acetate 1122.32
    trichloroethylene 5703.28
    n-nonanol 206.56
    cyclohexanol 1071.89
    benzyl alcohol 823.91
    2-ethylhexanol 379.49
    isooctanol 207.3
    dipropyl ether 376.26
    1,2-dichlorobenzene 1195.02
    ethyl lactate 323.76
    propylene carbonate 1126.45
    n-methylformamide 865.73
    2-pentanol 803.17
    n-pentane 96.86
    1-propoxy-2-propanol 583.11
    1-methoxy-2-propyl acetate 915.49
    2-(2-methoxypropoxy) propanol 428.93
    mesitylene 318.84
    ε-caprolactone 1855.53
    p-cymene 201.94
    epichlorohydrin 2692.21
    1,1,1-trichloroethane 2688.07
    2-aminoethanol 308.31
    morpholine-4-carbaldehyde 1469.09
    sulfolane 1416.02
    2,2,4-trimethylpentane 75.74
    2-methyltetrahydrofuran 1814.36
    n-hexyl acetate 706.91
    isooctane 47.28
    2-(2-butoxyethoxy)ethanol 637.51
    sec-butyl acetate 865.21
    tert-butyl acetate 1088.13
    decalin 122.4
    glycerin 235.36
    diglyme 1301.24
    acrylic acid 660.47
    isopropyl myristate 229.77
    n-butyric acid 1391.12
    acetyl acetate 1383.21
    di(2-ethylhexyl) phthalate 212.49
    ethyl propionate 1079.17
    nitromethane 2099.38
    1,2-diethoxyethane 1079.71
    benzonitrile 1034.32
    trioctyl phosphate 146.05
    1-bromopropane 1819.03
    gamma-valerolactone 2061.1
    n-decanol 149.72
    triethyl phosphate 279.91
    4-methyl-2-pentanol 377.56
    propionitrile 1227.66
    vinylene carbonate 1096.23
    1,1,2-trichlorotrifluoroethane 1358.73
    DMS 713.63
    cumene 314.06
    2-octanol 190.19
    2-hexanone 1025.82
    octyl acetate 304.85
    limonene 296.23
    1,2-dimethoxyethane 1758.95
    ethyl orthosilicate 276.76
    tributyl phosphate 213.13
    diacetone alcohol 884.1
    N,N-dimethylaniline 563.77
    acrylonitrile 1391.82
    aniline 1206.69
    1,3-propanediol 605.44
    bromobenzene 1789.16
    dibromomethane 3173.76
    1,1,2,2-tetrachloroethane 4443.22
    2-methyl-cyclohexyl acetate 475.71
    tetrabutyl urea 240.42
    diisobutyl methanol 198.58
    2-phenylethanol 665.57
    styrene 899.36
    dioctyl adipate 321.91
    dimethyl sulfate 699.14
    ethyl butyrate 750.35
    methyl lactate 400.96
    butyl lactate 346.02
    diethyl carbonate 536.81
    propanediol butyl ether 363.78
    triethyl orthoformate 421.21
    p-tert-butyltoluene 188.7
    methyl 4-tert-butylbenzoate 447.4
    morpholine 2577.62
    tert-butylamine 706.4
    n-dodecanol 113.48
    dimethoxymethane 1365.93
    ethylene carbonate 978.4
    cyrene 426.34
    2-ethoxyethyl acetate 857.98
    2-ethylhexyl acetate 860.03
    1,2,4-trichlorobenzene 1306.49
    4-methylpyridine 2616.89
    dibutyl ether 396.44
    2,6-dimethyl-4-heptanol 198.58
    DEF 1966.11
    dimethyl isosorbide 680.77
    tetrachloroethylene 2560.04
    eugenol 456.32
    triacetin 551.2
    span 80 354.45
    1,4-butanediol 249.88
    1,1-dichloroethane 3273.67
    2-methyl-1-pentanol 805.32
    methyl formate 653.29
    2-methyl-1-butanol 1064.07
    n-decane 32.58
    butyronitrile 1285.63
    3,7-dimethyl-1-octanol 263.59
    1-chlorooctane 208.93
    1-chlorotetradecane 79.49
    n-nonane 29.75
    undecane 24.96
    tert-butylcyclohexane 98.93
    cyclooctane 60.87
    cyclopentanol 663.05
    tetrahydropyran 2374.46
    tert-amyl methyl ether 1297.33
    2,5,8-trioxanonane 767.45
    1-hexene 490.44
    2-isopropoxyethanol 729.98
    2,2,2-trifluoroethanol 342.22
    methyl butyrate 1423.56

    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

Botanical

Name CAS Botanical Proportion
Anise (Spain) 2 8007-70-3 Pimpinella anisum L., fam. Apiaceae (Umbelliferae) 1.42%
Anise seed 3 8007-70-3 Pimpinella anisum L., fam. Apiaceae (Umbelliferae) 0.97%
Anise herb 8007-70-3 Pimpinella anisum L., fam. Apiaceae (Umbelliferae) 13.13%
Anise root 8007-70-3 Pimpinella anisum L., fam. Apiaceae (Umbelliferae) 2.28%
Pimpinella peregrina root Pimpinella peregrina L., fam. Apiaceae (Umbelliferae) 1.68%
Pimpinella saxifraga root Pimpinella saxifraga L., fam. Apiaceae (Umbelliferae) 3.56%
Pimpinella saxifraga ssp. nigra, root Pimpinella saxifraga (L.) ssp. nigra Mill., fam. Apiaceae (Umbelliferae) 0.2%
Anise seed 2 8007-70-3 Pimpinella anisum L., fam. Apiaceae (Umbelliferae) 1.42%