Isobutyl 3-phenylpropionate

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  • Identifiers

    CAS number
    28048-94-4

    Molecular formula
    C13H18O2

    SMILES
    CC(C)COC(=O)CCC1=CC=CC=C1

  • Odor profile

    Fragrance
    Fruity 89.38%
    Sweet 87.04%
    Floral 79.81%
    Balsamic 65.19%
    Rose 64.62%
    Honey 62.26%
    Apricot 45.35%
    Cocoa 43.75%
    Spicy 43.16%
    Pineapple 39.37%

     

    Flavor
    Sweet 68.76%
    Fruity 67.05%
    Floral 60.37%
    Rose 55.06%
    Balsam 50.57%
    Honey 45.11%
    Green 37.49%
    Tropical 36.04%
    Chocolate 34.26%
    Jasmin 32.45%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    7.73 (neutral)

    Molecular weight
    206.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    265°C

    Flash point

    • 125.83 ˚C est.

  • Synonyms

    • Isobutyl 3-phenylpropionate
    • 28048-94-4
    • Benzenepropanoic acid, 2-methylpropyl ester
    • EINECS 248-798-1
    • DTXSID70182327
    • 2-methylpropyl 3-phenylpropanoate
    • Isobutyl-beta-phenylpropionate
    • Isobutyl 3-phenylpropanoate #
    • SCHEMBL3185725
    • Isobutyl-.beta.-phenylpropionate
    • DTXCID80104818
    • 3-Phenylpropionic acid, 2-methylpropyl ester
    • NS00028411
    • 248-798-1

  • Applications

    Isobutyl 3-phenylpropionate (CAS 28048-94-4) is a fragrance ester used primarily as an aroma ingredient in commercial formulations. In the fragrance and cosmetics industries, it serves as a distinct or supporting scent note in perfumery and personal care products such as creams, lotions, and shampoos. It is also employed in household and cleaning products, including detergents, fabric softeners, and air fresheners, to impart a pleasant odor. In industrial manufacturing, it may function as an intermediate in fragrance synthesis or as a fragrance additive within formulation processes, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1014.24
    methanol 1072.0
    isopropanol 557.53
    water 0.3
    ethyl acetate 1055.99
    n-propanol 584.96
    acetone 997.47
    n-butanol 541.32
    acetonitrile 953.86
    DMF 951.54
    toluene 304.36
    isobutanol 389.67
    1,4-dioxane 964.42
    methyl acetate 859.33
    THF 967.57
    2-butanone 854.41
    n-pentanol 462.34
    sec-butanol 455.57
    n-hexane 51.9
    ethylene glycol 106.05
    NMP 481.29
    cyclohexane 46.89
    DMSO 809.0
    n-butyl acetate 882.55
    n-octanol 190.13
    chloroform 2180.48
    n-propyl acetate 641.29
    acetic acid 553.77
    dichloromethane 2253.3
    cyclohexanone 819.21
    propylene glycol 188.14
    isopropyl acetate 576.49
    DMAc 920.11
    2-ethoxyethanol 685.45
    isopentanol 505.47
    n-heptane 27.66
    ethyl formate 542.26
    1,2-dichloroethane 1312.73
    n-hexanol 486.65
    2-methoxyethanol 800.7
    isobutyl acetate 422.62
    tetrachloromethane 141.29
    n-pentyl acetate 318.46
    transcutol 2033.7
    n-heptanol 179.58
    ethylbenzene 240.64
    MIBK 434.1
    2-propoxyethanol 778.2
    tert-butanol 559.34
    MTBE 638.12
    2-butoxyethanol 390.81
    propionic acid 438.85
    o-xylene 203.85
    formic acid 150.48
    diethyl ether 659.18
    m-xylene 215.47
    p-xylene 288.78
    chlorobenzene 509.11
    dimethyl carbonate 230.67
    n-octane 16.76
    formamide 277.87
    cyclopentanone 807.09
    2-pentanone 704.97
    anisole 517.47
    cyclopentyl methyl ether 413.31
    gamma-butyrolactone 823.12
    1-methoxy-2-propanol 601.7
    pyridine 758.93
    3-pentanone 468.41
    furfural 771.72
    n-dodecane 17.21
    diethylene glycol 456.01
    diisopropyl ether 169.17
    tert-amyl alcohol 470.97
    acetylacetone 740.71
    n-hexadecane 19.59
    acetophenone 473.47
    methyl propionate 549.43
    isopentyl acetate 699.85
    trichloroethylene 2238.05
    n-nonanol 166.45
    cyclohexanol 300.77
    benzyl alcohol 371.25
    2-ethylhexanol 290.56
    isooctanol 160.9
    dipropyl ether 321.91
    1,2-dichlorobenzene 499.38
    ethyl lactate 246.87
    propylene carbonate 558.24
    n-methylformamide 435.77
    2-pentanol 355.98
    n-pentane 28.92
    1-propoxy-2-propanol 555.63
    1-methoxy-2-propyl acetate 598.44
    2-(2-methoxypropoxy) propanol 410.84
    mesitylene 128.4
    ε-caprolactone 685.24
    p-cymene 132.27
    epichlorohydrin 1246.04
    1,1,1-trichloroethane 897.38
    2-aminoethanol 268.23
    morpholine-4-carbaldehyde 689.87
    sulfolane 709.99
    2,2,4-trimethylpentane 27.19
    2-methyltetrahydrofuran 698.16
    n-hexyl acetate 435.32
    isooctane 23.54
    2-(2-butoxyethoxy)ethanol 548.26
    sec-butyl acetate 452.27
    tert-butyl acetate 502.29
    decalin 48.47
    glycerin 196.49
    diglyme 1003.36
    acrylic acid 331.41
    isopropyl myristate 170.08
    n-butyric acid 734.33
    acetyl acetate 554.14
    di(2-ethylhexyl) phthalate 161.79
    ethyl propionate 492.33
    nitromethane 966.48
    1,2-diethoxyethane 766.53
    benzonitrile 511.83
    trioctyl phosphate 106.73
    1-bromopropane 675.09
    gamma-valerolactone 965.66
    n-decanol 128.75
    triethyl phosphate 189.1
    4-methyl-2-pentanol 227.33
    propionitrile 620.67
    vinylene carbonate 534.0
    1,1,2-trichlorotrifluoroethane 665.08
    DMS 382.58
    cumene 157.88
    2-octanol 124.3
    2-hexanone 600.04
    octyl acetate 208.26
    limonene 180.94
    1,2-dimethoxyethane 1005.78
    ethyl orthosilicate 184.25
    tributyl phosphate 154.01
    diacetone alcohol 477.43
    N,N-dimethylaniline 307.88
    acrylonitrile 696.33
    aniline 324.83
    1,3-propanediol 381.49
    bromobenzene 569.9
    dibromomethane 1302.83
    1,1,2,2-tetrachloroethane 1745.53
    2-methyl-cyclohexyl acetate 325.84
    tetrabutyl urea 191.01
    diisobutyl methanol 157.36
    2-phenylethanol 374.91
    styrene 318.31
    dioctyl adipate 256.17
    dimethyl sulfate 286.28
    ethyl butyrate 525.85
    methyl lactate 235.56
    butyl lactate 260.52
    diethyl carbonate 349.45
    propanediol butyl ether 333.62
    triethyl orthoformate 294.08
    p-tert-butyltoluene 122.89
    methyl 4-tert-butylbenzoate 314.8
    morpholine 1038.92
    tert-butylamine 324.84
    n-dodecanol 99.79
    dimethoxymethane 618.07
    ethylene carbonate 450.2
    cyrene 286.4
    2-ethoxyethyl acetate 498.8
    2-ethylhexyl acetate 488.24
    1,2,4-trichlorobenzene 542.56
    4-methylpyridine 785.31
    dibutyl ether 298.01
    2,6-dimethyl-4-heptanol 157.36
    DEF 640.66
    dimethyl isosorbide 529.12
    tetrachloroethylene 903.66
    eugenol 336.88
    triacetin 400.9
    span 80 303.96
    1,4-butanediol 222.1
    1,1-dichloroethane 1241.47
    2-methyl-1-pentanol 442.18
    methyl formate 352.0
    2-methyl-1-butanol 424.78
    n-decane 27.96
    butyronitrile 696.52
    3,7-dimethyl-1-octanol 231.69
    1-chlorooctane 149.11
    1-chlorotetradecane 60.13
    n-nonane 25.96
    undecane 21.09
    tert-butylcyclohexane 50.4
    cyclooctane 16.0
    cyclopentanol 273.17
    tetrahydropyran 792.89
    tert-amyl methyl ether 411.42
    2,5,8-trioxanonane 662.95
    1-hexene 313.5
    2-isopropoxyethanol 507.98
    2,2,2-trifluoroethanol 150.09
    methyl butyrate 699.55

    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
Vassoura (Brazil) 3 Baccharis dracunculifolia DC., fam. Asteraceae (Compositae) 0.05%