2-Phenylpropyl isobutyrate

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  • Identifiers

    CAS number
    65813-53-8

    Molecular formula
    C13H18O2

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

  • Odor profile

    Fruity 91.52%
    Floral 82.23%
    Sweet 79.9%
    Tropical 62.06%
    Balsamic 52.23%
    Honey 51.88%
    Rose 50.06%
    Green 49.18%
    Apricot 42.58%
    Berry 41.76%

    Scent© AI

  • Properties

    XLogP3-AA
    3.4

    Molecular weight
    206.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point

    • 270.00 to 271.00 °C. @ 760.00 mm Hg

    Flash point est.
    115.65 ˚C

    Solubility expt.

    • Soluble in oils; Insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • 2-Phenylpropyl isobutyrate
    • 65813-53-8
    • 2-Phenylpropyl 2-methylpropanoate
    • Hydratropyl isobutyrate
    • Hydratropyl 2-methylpropanoate
    • FEMA No. 2892
    • Propanoic acid, 2-methyl-, 2-phenylpropyl ester
    • UNII-3H4JM1983E
    • beta-Methylphenethyl isobutyrate
    • 3H4JM1983E
    • EINECS 265-931-9
    • 2-Methyl-2-phenylethyl 2-methylpropanoate
    • LZTCJUAHYXNKRE-UHFFFAOYSA-
    • DTXSID30867183
    • .BETA.-METHYLPHENETHYL ISOBUTYRATE
    • 2-PHENYLPROPYL ISOBUTYRATE [FHFI]
    • 2-Methylpropanoic acid 2-phenylpropyl ester
    • 2-Phenylpropylisobutyrate
    • SCHEMBL1171628
    • FEMA 2892
    • DTXCID30815386
    • 2-Phenylpropyl 2-methylpropanoate #
    • AKOS025295604
    • 2-Phenylpropyl isobutyrate, >=97%, FG
    • DB-054843
    • NS00056425
    • Q27257199

  • Applications

    2-Phenylpropyl isobutyrate (CAS 65813-53-8) is a premium fragrance ester valued in cosmetics, food, and personal-care products because of its pleasant scent combining ripe fruit nuances, soft jasmine, candy-like sweetness, and a warm vanilla dry-down; it is employed to add depth to mid- and base notes in fine perfumery, impart freshness in deodorants, round off flavor profiles in carbonated drinks, hard candies, chewing gum, and fruit syrups, and functions as an aroma modifier in tobacco flavors, spray-dried seasonings, scented candles, laundry detergents, and shampoos, while also serving as a GC/MS reference standard in flavor-science laboratories thanks to its high stability, moderate volatility, good solubility in alcohols and vegetable oils, and favorable safety profile at low use levels compliant with both IFRA guidelines and FEMA GRAS status.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1625.1
    methanol 2353.53
    isopropanol 1053.62
    water 2.89
    ethyl acetate 2417.75
    n-propanol 1175.0
    acetone 2267.68
    n-butanol 1187.37
    acetonitrile 2649.29
    DMF 1957.4
    toluene 800.62
    isobutanol 937.05
    1,4-dioxane 2381.56
    methyl acetate 1805.55
    THF 1566.01
    2-butanone 1707.23
    n-pentanol 870.26
    sec-butanol 957.52
    n-hexane 208.5
    ethylene glycol 142.45
    NMP 1128.61
    cyclohexane 206.78
    DMSO 1083.61
    n-butyl acetate 1869.15
    n-octanol 422.32
    chloroform 5066.07
    n-propyl acetate 1595.04
    acetic acid 1544.99
    dichloromethane 4923.92
    cyclohexanone 1981.4
    propylene glycol 196.1
    isopropyl acetate 1315.28
    DMAc 1699.12
    2-ethoxyethanol 1268.32
    isopentanol 1170.18
    n-heptane 78.79
    ethyl formate 1361.48
    1,2-dichloroethane 2893.22
    n-hexanol 857.56
    2-methoxyethanol 1448.1
    isobutyl acetate 904.74
    tetrachloromethane 607.71
    n-pentyl acetate 787.76
    transcutol 3576.77
    n-heptanol 415.03
    ethylbenzene 564.89
    MIBK 874.32
    2-propoxyethanol 1215.78
    tert-butanol 1357.9
    MTBE 1811.95
    2-butoxyethanol 733.79
    propionic acid 913.86
    o-xylene 495.62
    formic acid 424.3
    diethyl ether 2050.37
    m-xylene 500.78
    p-xylene 734.07
    chlorobenzene 1329.29
    dimethyl carbonate 500.46
    n-octane 47.43
    formamide 849.18
    cyclopentanone 1675.65
    2-pentanone 1509.35
    anisole 1108.91
    cyclopentyl methyl ether 878.44
    gamma-butyrolactone 1831.89
    1-methoxy-2-propanol 913.94
    pyridine 1888.22
    3-pentanone 1111.34
    furfural 1656.62
    n-dodecane 35.8
    diethylene glycol 609.78
    diisopropyl ether 488.71
    tert-amyl alcohol 1214.62
    acetylacetone 1444.44
    n-hexadecane 41.75
    acetophenone 982.18
    methyl propionate 1160.91
    isopentyl acetate 1464.07
    trichloroethylene 5287.74
    n-nonanol 368.64
    cyclohexanol 808.06
    benzyl alcohol 727.66
    2-ethylhexanol 558.15
    isooctanol 362.0
    dipropyl ether 705.2
    1,2-dichlorobenzene 1171.05
    ethyl lactate 417.32
    propylene carbonate 1293.55
    n-methylformamide 1149.54
    2-pentanol 821.6
    n-pentane 126.24
    1-propoxy-2-propanol 827.43
    1-methoxy-2-propyl acetate 1040.73
    2-(2-methoxypropoxy) propanol 580.43
    mesitylene 307.3
    ε-caprolactone 1558.99
    p-cymene 268.71
    epichlorohydrin 2456.87
    1,1,1-trichloroethane 2406.51
    2-aminoethanol 409.48
    morpholine-4-carbaldehyde 1487.59
    sulfolane 1448.55
    2,2,4-trimethylpentane 88.41
    2-methyltetrahydrofuran 1387.99
    n-hexyl acetate 1048.03
    isooctane 66.19
    2-(2-butoxyethoxy)ethanol 851.27
    sec-butyl acetate 1020.09
    tert-butyl acetate 1118.51
    decalin 130.92
    glycerin 245.45
    diglyme 1722.0
    acrylic acid 757.04
    isopropyl myristate 314.75
    n-butyric acid 1666.83
    acetyl acetate 1184.8
    di(2-ethylhexyl) phthalate 264.5
    ethyl propionate 1101.06
    nitromethane 2533.81
    1,2-diethoxyethane 1583.09
    benzonitrile 1157.46
    trioctyl phosphate 191.03
    1-bromopropane 1457.81
    gamma-valerolactone 2178.92
    n-decanol 246.46
    triethyl phosphate 354.16
    4-methyl-2-pentanol 469.34
    propionitrile 1486.8
    vinylene carbonate 1265.36
    1,1,2-trichlorotrifluoroethane 1267.8
    DMS 724.76
    cumene 368.18
    2-octanol 302.06
    2-hexanone 1233.28
    octyl acetate 410.37
    limonene 368.68
    1,2-dimethoxyethane 2226.64
    ethyl orthosilicate 365.44
    tributyl phosphate 279.67
    diacetone alcohol 852.26
    N,N-dimethylaniline 646.57
    acrylonitrile 1639.19
    aniline 802.46
    1,3-propanediol 733.66
    bromobenzene 1436.51
    dibromomethane 3004.59
    1,1,2,2-tetrachloroethane 3676.85
    2-methyl-cyclohexyl acetate 600.0
    tetrabutyl urea 324.54
    diisobutyl methanol 289.87
    2-phenylethanol 664.16
    styrene 757.19
    dioctyl adipate 424.38
    dimethyl sulfate 598.82
    ethyl butyrate 1091.2
    methyl lactate 350.66
    butyl lactate 494.62
    diethyl carbonate 726.49
    propanediol butyl ether 561.98
    triethyl orthoformate 621.01
    p-tert-butyltoluene 248.64
    methyl 4-tert-butylbenzoate 565.1
    morpholine 2056.99
    tert-butylamine 941.13
    n-dodecanol 176.16
    dimethoxymethane 1269.56
    ethylene carbonate 1103.22
    cyrene 483.17
    2-ethoxyethyl acetate 1041.47
    2-ethylhexyl acetate 1099.3
    1,2,4-trichlorobenzene 1167.7
    4-methylpyridine 1957.9
    dibutyl ether 675.84
    2,6-dimethyl-4-heptanol 289.87
    DEF 1635.13
    dimethyl isosorbide 885.68
    tetrachloroethylene 2461.34
    eugenol 572.36
    triacetin 720.51
    span 80 475.89
    1,4-butanediol 356.21
    1,1-dichloroethane 2932.95
    2-methyl-1-pentanol 973.72
    methyl formate 936.1
    2-methyl-1-butanol 1035.69
    n-decane 67.08
    butyronitrile 1708.73
    3,7-dimethyl-1-octanol 408.03
    1-chlorooctane 345.86
    1-chlorotetradecane 110.07
    n-nonane 65.38
    undecane 46.43
    tert-butylcyclohexane 131.76
    cyclooctane 63.45
    cyclopentanol 606.41
    tetrahydropyran 1854.02
    tert-amyl methyl ether 1103.98
    2,5,8-trioxanonane 998.09
    1-hexene 755.97
    2-isopropoxyethanol 902.93
    2,2,2-trifluoroethanol 485.41
    methyl butyrate 1696.72

    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