3-Phenyl propyl isobutyrate

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  • Identifiers

    CAS number
    103-58-2

    Molecular formula
    C13H18O2

    SMILES
    CC(C)C(=O)OCCCC1=CC=CC=C1

  • Odor profile

    Fragrance
    Fruity 95.01%
    Sweet 78.6%
    Floral 76.33%
    Balsamic 60.33%
    Tropical 60.09%
    Rose 50.57%
    Honey 49.52%
    Spicy 49.43%
    Apricot 46.48%
    Green 44.72%

     

    Flavor
    Floral 73.61%
    Fruity 71.6%
    Rose 62.06%
    Green 59.7%
    Sweet 50.52%
    Tropical 42.24%
    Honey 41.76%
    Balsam 40.47%
    Waxy 38.81%
    Jasmin 38.29%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    7.2 (neutral)

    Molecular weight
    206.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point

    • 282.00 °C. @ 760.00 mm Hg

    Flash point

    • 121.32 ˚C est.

    Solubility expt.

    • insoluble in water; soluble in oils
    • miscible (in ethanol)

  • Synonyms

    • 3-Phenylpropyl isobutyrate
    • 103-58-2
    • 3-Phenylpropyl 2-methylpropanoate
    • Hydrocinnamyl isobutyrate
    • 3-phenyl propyl isobutyrate
    • Phenylpropyl isobutyrate
    • Hydrocinnamyl 2-methylpropanoate
    • ISOBUTYRIC ACID, 3-PHENYLPROPYL ESTER
    • FEMA No. 2893
    • Propanoic acid, 2-methyl-, 3-phenylpropyl ester
    • EINECS 203-125-0
    • 3-Phenylpropyl isobutyrate (natural)
    • Isobutyric Acid 3-Phenylpropyl Ester
    • NSC 404455
    • Phenylpropyl 2-methylpropanoate, beta-
    • BRN 2454387
    • Y9O48YFN18
    • Phenylpropyl iso-butyrate
    • NSC-404455
    • DTXSID7059276
    • VBTAKMZSMFMLGT-UHFFFAOYSA-
    • 3-PHENYLPROPYL ISOBUTYRATE [FHFI]
    • WLN: 1Y1&VO3R
    • Propanoic acid, 3-phenylpropyl ester
    • 3-PHENYLPROPylisoBUTYRATE
    • UNII-Y9O48YFN18
    • MFCD00082227
    • Propanoic acid, 2-methyl-, phenylpropyl ester
    • SCHEMBL873707
    • DTXCID2032764
    • FEMA 2893
    • NSC6039
    • NSC-6039
    • beta-Phenylpropyl 2-methylpropanoate
    • 3-Phenylpropyl 2-methylpropanoate #
    • NSC404455
    • 3-phenylprop-1-yl 2-methylpropanoate
    • AKOS017089917
    • 3-Phenylpropyl isobutyrate, >=98%, FG
    • AS-85095
    • Isobutyric acid, 3-phenyl-1-propyl ester
    • CS-0440120
    • I0425
    • NS00012630
    • Propanoic acid,2-methyl-,3-phenylpropyl ester
    • D91148
    • Q27294406
    • 203-125-0

  • Applications

    3-Phenylpropyl isobutyrate (CAS 103-58-2) is a sweet fruity-floral ester employed as a flavour and fragrance modifier in fine perfumes, soaps, shampoos, deodorants, scented candles, e-cigarette liquids, confectionery, alcoholic and non-alcoholic beverages; it also serves as a background note in skin-care formulations, enhances aroma in baked goods, is used as an analytical reference in flavour research, and acts as an intermediate for synthetic essential oils, offering moderate volatility, thermal stability, low irritancy, and compatibility with alcohol- or oil-based carriers, meeting IFRA and FEMA guidelines at trace levels to deliver a rich, consistent and consumer-safe sensory profile.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1136.59
    methanol 1642.65
    isopropanol 718.31
    water 0.69
    ethyl acetate 1946.52
    n-propanol 764.74
    acetone 1863.4
    n-butanol 724.75
    acetonitrile 2142.69
    DMF 1376.56
    toluene 644.1
    isobutanol 572.05
    1,4-dioxane 1801.65
    methyl acetate 1517.43
    THF 1592.6
    2-butanone 1496.82
    n-pentanol 722.1
    sec-butanol 644.28
    n-hexane 142.53
    ethylene glycol 108.61
    NMP 878.2
    cyclohexane 127.22
    DMSO 1387.96
    n-butyl acetate 1581.15
    n-octanol 339.2
    chloroform 4405.41
    n-propyl acetate 1413.02
    acetic acid 973.77
    dichloromethane 5356.41
    cyclohexanone 1549.24
    propylene glycol 157.75
    isopropyl acetate 1025.07
    DMAc 1253.39
    2-ethoxyethanol 1147.93
    isopentanol 766.31
    n-heptane 66.93
    ethyl formate 1033.0
    1,2-dichloroethane 2888.62
    n-hexanol 594.37
    2-methoxyethanol 1187.69
    isobutyl acetate 792.92
    tetrachloromethane 474.92
    n-pentyl acetate 697.72
    transcutol 3751.04
    n-heptanol 291.31
    ethylbenzene 455.16
    MIBK 776.59
    2-propoxyethanol 1022.51
    tert-butanol 849.1
    MTBE 1233.46
    2-butoxyethanol 583.41
    propionic acid 698.61
    o-xylene 408.95
    formic acid 299.11
    diethyl ether 1563.33
    m-xylene 429.14
    p-xylene 543.49
    chlorobenzene 1077.89
    dimethyl carbonate 441.35
    n-octane 41.39
    formamide 595.81
    cyclopentanone 1443.87
    2-pentanone 1250.34
    anisole 951.36
    cyclopentyl methyl ether 810.51
    gamma-butyrolactone 1624.41
    1-methoxy-2-propanol 794.93
    pyridine 1382.88
    3-pentanone 986.38
    furfural 1428.77
    n-dodecane 34.01
    diethylene glycol 558.81
    diisopropyl ether 383.79
    tert-amyl alcohol 791.07
    acetylacetone 1305.73
    n-hexadecane 39.59
    acetophenone 874.43
    methyl propionate 1009.62
    isopentyl acetate 1200.96
    trichloroethylene 4738.9
    n-nonanol 288.43
    cyclohexanol 541.48
    benzyl alcohol 589.51
    2-ethylhexanol 421.25
    isooctanol 272.54
    dipropyl ether 613.71
    1,2-dichlorobenzene 1028.56
    ethyl lactate 382.24
    propylene carbonate 1012.61
    n-methylformamide 867.31
    2-pentanol 548.39
    n-pentane 81.43
    1-propoxy-2-propanol 724.9
    1-methoxy-2-propyl acetate 935.48
    2-(2-methoxypropoxy) propanol 564.49
    mesitylene 272.78
    ε-caprolactone 1253.93
    p-cymene 229.7
    epichlorohydrin 2296.42
    1,1,1-trichloroethane 2091.52
    2-aminoethanol 298.81
    morpholine-4-carbaldehyde 1220.8
    sulfolane 1394.86
    2,2,4-trimethylpentane 67.55
    2-methyltetrahydrofuran 1253.15
    n-hexyl acetate 890.2
    isooctane 55.02
    2-(2-butoxyethoxy)ethanol 854.07
    sec-butyl acetate 896.56
    tert-butyl acetate 984.47
    decalin 108.2
    glycerin 206.43
    diglyme 1648.54
    acrylic acid 536.32
    isopropyl myristate 296.68
    n-butyric acid 1155.3
    acetyl acetate 1041.85
    di(2-ethylhexyl) phthalate 242.52
    ethyl propionate 1027.07
    nitromethane 2063.32
    1,2-diethoxyethane 1545.1
    benzonitrile 914.88
    trioctyl phosphate 175.76
    1-bromopropane 1397.41
    gamma-valerolactone 1773.62
    n-decanol 205.81
    triethyl phosphate 330.99
    4-methyl-2-pentanol 349.94
    propionitrile 1276.45
    vinylene carbonate 1006.98
    1,1,2-trichlorotrifluoroethane 1090.13
    DMS 686.26
    cumene 300.08
    2-octanol 226.14
    2-hexanone 1150.32
    octyl acetate 378.6
    limonene 308.45
    1,2-dimethoxyethane 1931.7
    ethyl orthosilicate 334.29
    tributyl phosphate 271.75
    diacetone alcohol 739.49
    N,N-dimethylaniline 552.71
    acrylonitrile 1421.74
    aniline 595.38
    1,3-propanediol 511.62
    bromobenzene 1290.45
    dibromomethane 3153.72
    1,1,2,2-tetrachloroethane 3190.62
    2-methyl-cyclohexyl acetate 547.59
    tetrabutyl urea 318.27
    diisobutyl methanol 232.0
    2-phenylethanol 519.71
    styrene 627.54
    dioctyl adipate 403.62
    dimethyl sulfate 558.3
    ethyl butyrate 998.43
    methyl lactate 318.15
    butyl lactate 461.47
    diethyl carbonate 646.15
    propanediol butyl ether 506.21
    triethyl orthoformate 535.35
    p-tert-butyltoluene 208.94
    methyl 4-tert-butylbenzoate 513.65
    morpholine 1613.83
    tert-butylamine 559.04
    n-dodecanol 153.88
    dimethoxymethane 1155.71
    ethylene carbonate 876.81
    cyrene 449.22
    2-ethoxyethyl acetate 945.56
    2-ethylhexyl acetate 920.12
    1,2,4-trichlorobenzene 1026.72
    4-methylpyridine 1479.88
    dibutyl ether 631.95
    2,6-dimethyl-4-heptanol 232.0
    DEF 1283.94
    dimethyl isosorbide 888.96
    tetrachloroethylene 2035.5
    eugenol 544.02
    triacetin 712.96
    span 80 444.21
    1,4-butanediol 303.31
    1,1-dichloroethane 2663.43
    2-methyl-1-pentanol 715.88
    methyl formate 719.54
    2-methyl-1-butanol 695.94
    n-decane 59.3
    butyronitrile 1349.72
    3,7-dimethyl-1-octanol 341.71
    1-chlorooctane 304.55
    1-chlorotetradecane 106.71
    n-nonane 57.28
    undecane 42.95
    tert-butylcyclohexane 109.3
    cyclooctane 47.75
    cyclopentanol 474.31
    tetrahydropyran 1432.82
    tert-amyl methyl ether 805.59
    2,5,8-trioxanonane 997.99
    1-hexene 587.1
    2-isopropoxyethanol 807.55
    2,2,2-trifluoroethanol 315.77
    methyl butyrate 1508.6

    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