Isoeugenyl isobutyrate, (E)-

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  • Identifiers

    CAS number
    84604-51-3

    Molecular formula
    C14H18O3

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

    Safety labels

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Fruity 90.22%
    Sweet 76.04%
    Spicy 60.73%
    Floral 57.08%
    Woody 50.35%
    Berry 47.44%
    Tropical 39.21%
    Balsamic 38.63%
    Green 37.84%
    Powdery 37.69%

     

    Flavor
    Fruity 38.77%
    Floral 37.02%
    Woody 33.64%
    Sweet 33.03%
    Spicy 30.88%
    Spice 26.6%
    Herbal 25.4%
    Flower 22.18%
    Ethyl benzoate 20.43%
    Genet 20.23%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    7.3 (neutral)

    Molecular weight
    234.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    293°C

    Flash point

    • 124.97 ˚C est.

  • Synonyms

    • Isoeugenyl isobutyrate, (E)-
    • UNII-L921JM40LR
    • L921JM40LR
    • EINECS 283-332-0
    • ISOEUGENOL ISOBUTYRATE
    • (E)-2-METHOXY-4-PROP-1-ENYL PHENYL ISOBUTYRATE
    • ISOBUTYRIC ACID (E)-2-METHOXY-4-(1-PROPENYL)PHENYL ESTER
    • PROPANOIC ACID, 2-METHYL-, 2-METHOXY-4-(1-PROPEN-1-YL)PHENYL ESTER
    • PROPANOIC ACID, 2-METHYL-, 2-METHOXY-4-(1-PROPENYL)PHENYL ESTER
    • RefChem:40042
    • 283-332-0
    • (E)-2-Methoxy-4-prop-1-enylphenyl isobutyrate
    • 84604-51-3
    • Propanoic acid, 2-methyl-, 2-methoxy-4-(1-propenyl)phenyl ester, (E)-
    • [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-methylpropanoate
    • Pseudoisoeugenyl-2-methyl-butyrate
    • (E)-isoeugenyl isobutyrate
    • SCHEMBL23532212
    • DTXSID101157598
    • 2-METHOXY-4-[(1E)-PROP-1-EN-1-YL]PHENYL 2-METHYLPROPANOATE
    • NS00061052
    • Q27282856
    • 84604-51-3

  • Applications

    Isoeugenyl isobutyrate, (E)- is used in the fragrance industry as an odorant and fragrance ingredient, contributing floral–spicy notes and potentially functioning as a fixative in perfumery. It is also incorporated into cosmetics and personal care products to impart scent, and into household products such as cleaners and air fresheners. In industrial manufacturing and coatings/inks, it can serve as a fragrance additive in formulations or as a scent-donor additive for scented plastics and polymers. It may be used as an intermediate in fragrance synthesis or related aroma chemistry. CAS number: 84604-51-3

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1571.42
    methanol 1598.53
    isopropanol 1173.96
    water 0.75
    ethyl acetate 4461.33
    n-propanol 1327.85
    acetone 4041.8
    n-butanol 1359.81
    acetonitrile 3386.48
    DMF 3806.81
    toluene 2131.72
    isobutanol 1119.85
    1,4-dioxane 2471.4
    methyl acetate 3204.59
    THF 2990.98
    2-butanone 3106.55
    n-pentanol 860.57
    sec-butanol 1483.1
    n-hexane 170.05
    ethylene glycol 172.11
    NMP 2487.11
    cyclohexane 429.49
    DMSO 2064.26
    n-butyl acetate 1897.95
    n-octanol 372.27
    chloroform 6559.95
    n-propyl acetate 1730.23
    acetic acid 1940.67
    dichloromethane 7456.29
    cyclohexanone 3154.22
    propylene glycol 272.63
    isopropyl acetate 1925.5
    DMAc 2984.4
    2-ethoxyethanol 1290.9
    isopentanol 1280.47
    n-heptane 73.49
    ethyl formate 1742.8
    1,2-dichloroethane 5077.01
    n-hexanol 839.52
    2-methoxyethanol 1876.53
    isobutyl acetate 900.78
    tetrachloromethane 867.62
    n-pentyl acetate 846.0
    transcutol 2859.36
    n-heptanol 378.86
    ethylbenzene 837.17
    MIBK 1285.23
    2-propoxyethanol 1195.18
    tert-butanol 1777.95
    MTBE 2540.15
    2-butoxyethanol 678.98
    propionic acid 1314.93
    o-xylene 965.13
    formic acid 439.09
    diethyl ether 2892.92
    m-xylene 1060.47
    p-xylene 1031.32
    chlorobenzene 2122.58
    dimethyl carbonate 1231.65
    n-octane 49.24
    formamide 1178.93
    cyclopentanone 3376.26
    2-pentanone 2817.53
    anisole 1486.02
    cyclopentyl methyl ether 1893.86
    gamma-butyrolactone 3361.34
    1-methoxy-2-propanol 1441.0
    pyridine 3362.84
    3-pentanone 2269.34
    furfural 2366.96
    n-dodecane 38.09
    diethylene glycol 739.12
    diisopropyl ether 677.93
    tert-amyl alcohol 1785.79
    acetylacetone 2672.45
    n-hexadecane 45.12
    acetophenone 1331.14
    methyl propionate 2781.82
    isopentyl acetate 1480.71
    trichloroethylene 8490.25
    n-nonanol 322.7
    cyclohexanol 1458.49
    benzyl alcohol 1046.52
    2-ethylhexanol 543.88
    isooctanol 323.32
    dipropyl ether 592.86
    1,2-dichlorobenzene 1671.64
    ethyl lactate 492.13
    propylene carbonate 1919.68
    n-methylformamide 1740.25
    2-pentanol 1179.57
    n-pentane 173.8
    1-propoxy-2-propanol 770.07
    1-methoxy-2-propyl acetate 1200.29
    2-(2-methoxypropoxy) propanol 528.19
    mesitylene 519.44
    ε-caprolactone 2527.98
    p-cymene 312.73
    epichlorohydrin 4232.53
    1,1,1-trichloroethane 4102.6
    2-aminoethanol 431.96
    morpholine-4-carbaldehyde 2156.58
    sulfolane 2597.01
    2,2,4-trimethylpentane 122.43
    2-methyltetrahydrofuran 2790.08
    n-hexyl acetate 1087.32
    isooctane 81.51
    2-(2-butoxyethoxy)ethanol 770.89
    sec-butyl acetate 1092.96
    tert-butyl acetate 1585.53
    decalin 186.63
    glycerin 334.36
    diglyme 1614.89
    acrylic acid 1135.3
    isopropyl myristate 339.57
    n-butyric acid 2088.16
    acetyl acetate 2181.75
    di(2-ethylhexyl) phthalate 285.91
    ethyl propionate 1509.74
    nitromethane 4044.85
    1,2-diethoxyethane 1370.24
    benzonitrile 1531.53
    trioctyl phosphate 215.77
    1-bromopropane 2445.24
    gamma-valerolactone 3063.68
    n-decanol 228.95
    triethyl phosphate 384.17
    4-methyl-2-pentanol 553.42
    propionitrile 2138.79
    vinylene carbonate 1760.88
    1,1,2-trichlorotrifluoroethane 2031.45
    DMS 1005.42
    cumene 424.08
    2-octanol 302.89
    2-hexanone 1364.12
    octyl acetate 455.27
    limonene 457.51
    1,2-dimethoxyethane 2110.58
    ethyl orthosilicate 379.31
    tributyl phosphate 299.3
    diacetone alcohol 1293.29
    N,N-dimethylaniline 773.67
    acrylonitrile 2465.37
    aniline 1641.63
    1,3-propanediol 851.72
    bromobenzene 2588.92
    dibromomethane 4655.07
    1,1,2,2-tetrachloroethane 6160.34
    2-methyl-cyclohexyl acetate 649.95
    tetrabutyl urea 337.21
    diisobutyl methanol 287.64
    2-phenylethanol 865.09
    styrene 1155.89
    dioctyl adipate 455.99
    dimethyl sulfate 1287.42
    ethyl butyrate 1053.36
    methyl lactate 670.63
    butyl lactate 472.83
    diethyl carbonate 725.33
    propanediol butyl ether 518.93
    triethyl orthoformate 565.53
    p-tert-butyltoluene 295.31
    methyl 4-tert-butylbenzoate 622.23
    morpholine 2832.18
    tert-butylamine 1056.21
    n-dodecanol 171.06
    dimethoxymethane 2399.67
    ethylene carbonate 1578.17
    cyrene 592.24
    2-ethoxyethyl acetate 1140.74
    2-ethylhexyl acetate 1134.64
    1,2,4-trichlorobenzene 1828.8
    4-methylpyridine 3757.26
    dibutyl ether 574.31
    2,6-dimethyl-4-heptanol 287.64
    DEF 3095.04
    dimethyl isosorbide 925.01
    tetrachloroethylene 3718.47
    eugenol 581.15
    triacetin 809.14
    span 80 434.7
    1,4-butanediol 342.06
    1,1-dichloroethane 4869.97
    2-methyl-1-pentanol 941.06
    methyl formate 1482.7
    2-methyl-1-butanol 1330.07
    n-decane 65.12
    butyronitrile 2117.14
    3,7-dimethyl-1-octanol 382.98
    1-chlorooctane 345.25
    1-chlorotetradecane 124.83
    n-nonane 62.67
    undecane 47.43
    tert-butylcyclohexane 151.81
    cyclooctane 118.28
    cyclopentanol 1127.59
    tetrahydropyran 2856.4
    tert-amyl methyl ether 1692.92
    2,5,8-trioxanonane 908.62
    1-hexene 636.75
    2-isopropoxyethanol 917.43
    2,2,2-trifluoroethanol 664.17
    methyl butyrate 2008.86

    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