Phenethyl isobutyrate

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  • Identifiers

    CAS number
    103-48-0

    Molecular formula
    C12H16O2

    SMILES
    CC(C)C(=O)OCCC1=CC=CC=C1

    Retention indicies (RI)

    • Carbowax: 1855.0

  • Odor profile

    Fruity 93.25%
    Floral 85.81%
    Sweet 78.63%
    Rose 67.09%
    Honey 62.82%
    Tropical 60.17%
    Balsamic 56.19%
    Green 48.54%
    Spicy 46.75%
    Apricot 46.03%

    Scent© AI

  • Properties

    XLogP3-AA
    3.3

    Molecular weight
    192.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point

    • 230.00 °C. @ 760.00 mm Hg

    Flash point est.
    115.68 ˚C

    Solubility expt.

    • Insoluble in water; soluble in oils
    • 1 mL in 3 Ml 80% ethanol (in ethanol)

  • Synonyms

    • Phenethyl isobutyrate
    • 103-48-0
    • 2-Phenylethyl isobutyrate
    • 2-Phenylethyl 2-methylpropanoate
    • Phenylethyl isobutyrate
    • Phenethyl 2-methylpropanoate
    • Benzylcarbinol isobutyrate
    • Benzylcarbinyl isobutyrate
    • ISOBUTYRIC ACID, PHENETHYL ESTER
    • Phenethyl 2-methylpropionate
    • Propanoic acid, 2-methyl-, 2-phenylethyl ester
    • FEMA No. 2862
    • 2-Phenylethyl 2-methylpropionate
    • Phenethyl isobutyrate (natural)
    • QRZ4RE7DCL
    • UNII-QRZ4RE7DCL
    • Benzylcarbinyl 2-methylpropanoate
    • beta-Phenylethyl isobutyrate
    • EINECS 203-116-1
    • BRN 2330243
    • DTXSID7044764
    • CHEBI:87409
    • AI3-18545
    • phenylethyl iso-butyrate
    • 2-Phenylethyl isobutanoate
    • Phenylethyl 2-methylpropanoate
    • DTXCID5024764
    • FEMA 2862
    • PHENETHYL ISOBUTYRATE [FCC]
    • PHENETHYL ISOBUTYRATE [FHFI]
    • .BETA.-PHENYLETHYL 2-METHYLPROPIONATE
    • Isobutyric acid phenethyl ester
    • Phenethylisobutyrate
    • Propanoic acid, methyl-, 2-phenylethyl ester
    • MFCD00026441
    • b-Phenylethyl isobutyrate
    • Phenethyl isobutyric acid
    • Phenethyl isobutyrate, 97%
    • beta -phenylethyl isobutyrate
    • b-Phenylethyl isobutyric acid
    • Benzylcarbinol isobutyric acid
    • SCHEMBL114275
    • .beta.-Phenylethyl isobutyrate
    • beta-Phenylethyl isobutyric acid
    • CHEMBL3184929
    • 2-Phenylethyl 2-methylpropanoate #
    • Isobutyric Acid 2-Phenylethyl Ester
    • Tox21_301122
    • 2-Phenylethyl 2-methylpropanoic acid
    • AKOS015963999
    • 2-methyl-propionic acid phenethyl ester
    • 2-methylpropanoic acid phenylethyl ester
    • NCGC00248296-01
    • NCGC00255021-01
    • AC-18660
    • BS-49701
    • CAS-103-48-0
    • BETA-PHENYLETHYL 2-METHYLPROPIONATE
    • Phenethyl isobutyrate, >=98%, FCC, FG
    • DB-003758
    • CS-0329816
    • NS00013117
    • P2008
    • F71184
    • Q27159605

  • Applications

    Phenethyl isobutyrate (CAS 103-48-0) is a fragrant ester with a sweet fruity–floral odor, often described as rosy/honeyed with berry nuances, widely used as a flavor and fragrance modifier in perfumery and personal care (adding naturalness to rose/jasmine themes, rounding and softening accords, masking harsh base notes in soaps, shampoos, detergents, fabric softeners, candles, and deodorizing products), and in food flavorings at very low levels to reinforce sweet fruit profiles (strawberry, peach, pear, apple, apricot, and tropical blends), where its honeyed–floral tone lends ripeness and approachability in beverages, confectionery, baked goods, and dairy; thanks to moderate volatility and good formulation stability, it also serves as a booster/adjuster bridging top-to-heart notes, improving blend cohesion, and helping cover base off-notes in nutritional products and air-care sprays, as well as in common solvent/alcohol systems.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 898.53
    methanol 1392.64
    isopropanol 576.81
    water 2.95
    ethyl acetate 1698.73
    n-propanol 641.72
    acetone 2118.17
    n-butanol 648.36
    acetonitrile 1820.52
    DMF 2111.44
    toluene 547.38
    isobutanol 516.26
    1,4-dioxane 1785.26
    methyl acetate 1278.92
    THF 1430.47
    2-butanone 1281.94
    n-pentanol 554.61
    sec-butanol 518.03
    n-hexane 150.93
    ethylene glycol 158.13
    NMP 1279.92
    cyclohexane 123.79
    DMSO 1592.11
    n-butyl acetate 1221.43
    n-octanol 228.36
    chloroform 4326.97
    n-propyl acetate 1118.15
    acetic acid 1619.7
    dichloromethane 4143.11
    cyclohexanone 1536.21
    propylene glycol 179.89
    isopropyl acetate 1007.13
    DMAc 1861.52
    2-ethoxyethanol 1091.21
    isopentanol 758.51
    n-heptane 44.63
    ethyl formate 794.7
    1,2-dichloroethane 2937.42
    n-hexanol 483.1
    2-methoxyethanol 1310.5
    isobutyl acetate 708.48
    tetrachloromethane 468.57
    n-pentyl acetate 532.27
    transcutol 4056.07
    n-heptanol 230.54
    ethylbenzene 387.99
    MIBK 761.91
    2-propoxyethanol 922.97
    tert-butanol 976.31
    MTBE 1348.04
    2-butoxyethanol 527.59
    propionic acid 791.27
    o-xylene 369.62
    formic acid 578.74
    diethyl ether 1504.38
    m-xylene 365.73
    p-xylene 503.07
    chlorobenzene 1074.12
    dimethyl carbonate 543.98
    n-octane 25.06
    formamide 1062.89
    cyclopentanone 1533.69
    2-pentanone 1150.47
    anisole 939.09
    cyclopentyl methyl ether 808.21
    gamma-butyrolactone 1815.33
    1-methoxy-2-propanol 826.28
    pyridine 1328.99
    3-pentanone 985.79
    furfural 1587.02
    n-dodecane 20.58
    diethylene glycol 660.0
    diisopropyl ether 381.31
    tert-amyl alcohol 816.2
    acetylacetone 1458.23
    n-hexadecane 24.28
    acetophenone 839.03
    methyl propionate 992.99
    isopentyl acetate 1023.16
    trichloroethylene 4777.7
    n-nonanol 210.75
    cyclohexanol 532.38
    benzyl alcohol 561.19
    2-ethylhexanol 347.27
    isooctanol 218.09
    dipropyl ether 472.48
    1,2-dichlorobenzene 1073.71
    ethyl lactate 339.23
    propylene carbonate 1118.85
    n-methylformamide 1023.23
    2-pentanol 461.76
    n-pentane 82.15
    1-propoxy-2-propanol 626.06
    1-methoxy-2-propyl acetate 895.29
    2-(2-methoxypropoxy) propanol 551.04
    mesitylene 239.05
    ε-caprolactone 1304.7
    p-cymene 185.56
    epichlorohydrin 2406.48
    1,1,1-trichloroethane 2145.38
    2-aminoethanol 386.14
    morpholine-4-carbaldehyde 1577.22
    sulfolane 1745.61
    2,2,4-trimethylpentane 70.63
    2-methyltetrahydrofuran 1109.59
    n-hexyl acetate 724.12
    isooctane 52.7
    2-(2-butoxyethoxy)ethanol 807.86
    sec-butyl acetate 771.82
    tert-butyl acetate 1052.8
    decalin 103.59
    glycerin 293.51
    diglyme 1610.4
    acrylic acid 748.64
    isopropyl myristate 239.94
    n-butyric acid 1150.77
    acetyl acetate 1116.55
    di(2-ethylhexyl) phthalate 222.51
    ethyl propionate 848.52
    nitromethane 3157.33
    1,2-diethoxyethane 1323.39
    benzonitrile 826.08
    trioctyl phosphate 152.11
    1-bromopropane 1219.82
    gamma-valerolactone 1932.35
    n-decanol 148.41
    triethyl phosphate 302.48
    4-methyl-2-pentanol 337.31
    propionitrile 981.83
    vinylene carbonate 1084.01
    1,1,2-trichlorotrifluoroethane 1359.16
    DMS 714.07
    cumene 269.29
    2-octanol 167.68
    2-hexanone 935.23
    octyl acetate 302.65
    limonene 258.3
    1,2-dimethoxyethane 1870.12
    ethyl orthosilicate 307.65
    tributyl phosphate 249.35
    diacetone alcohol 847.86
    N,N-dimethylaniline 560.2
    acrylonitrile 1265.77
    aniline 640.56
    1,3-propanediol 602.97
    bromobenzene 1166.8
    dibromomethane 2466.42
    1,1,2,2-tetrachloroethane 3702.72
    2-methyl-cyclohexyl acetate 490.12
    tetrabutyl urea 273.43
    diisobutyl methanol 212.08
    2-phenylethanol 495.88
    styrene 554.44
    dioctyl adipate 356.35
    dimethyl sulfate 790.85
    ethyl butyrate 726.63
    methyl lactate 373.44
    butyl lactate 397.93
    diethyl carbonate 521.81
    propanediol butyl ether 460.82
    triethyl orthoformate 469.73
    p-tert-butyltoluene 173.01
    methyl 4-tert-butylbenzoate 505.13
    morpholine 1547.44
    tert-butylamine 665.31
    n-dodecanol 110.87
    dimethoxymethane 1290.69
    ethylene carbonate 965.0
    cyrene 465.88
    2-ethoxyethyl acetate 845.52
    2-ethylhexyl acetate 779.22
    1,2,4-trichlorobenzene 1103.18
    4-methylpyridine 1446.15
    dibutyl ether 471.59
    2,6-dimethyl-4-heptanol 212.08
    DEF 1497.03
    dimethyl isosorbide 883.26
    tetrachloroethylene 2426.41
    eugenol 523.98
    triacetin 669.56
    span 80 414.23
    1,4-butanediol 282.31
    1,1-dichloroethane 2424.33
    2-methyl-1-pentanol 645.19
    methyl formate 844.44
    2-methyl-1-butanol 639.4
    n-decane 35.25
    butyronitrile 1017.26
    3,7-dimethyl-1-octanol 275.87
    1-chlorooctane 194.82
    1-chlorotetradecane 74.02
    n-nonane 32.95
    undecane 25.62
    tert-butylcyclohexane 105.55
    cyclooctane 40.16
    cyclopentanol 421.94
    tetrahydropyran 1240.9
    tert-amyl methyl ether 877.32
    2,5,8-trioxanonane 944.46
    1-hexene 517.95
    2-isopropoxyethanol 792.13
    2,2,2-trifluoroethanol 576.0
    methyl butyrate 1196.55

    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
Shanqiu Anaphalis margaritacea (L.) Benth.et Hook.(Shanqiu),fam.Asteraceae (Comp.) 0.06%
Roman chamomile (India) 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 0.05%
Geranium, Bourbon 3 8000-46-2 Pelargonium graveolens L'Herit. ex Aiton, fam. Geraniaceae 0.1%
Agathosma rosmarinifolia Agathosma rosmarinifolia (Bartl.) Williams, fam. Diosmea (Rutaceae) 0.01%
Geranium (China, Yunnan) 6 8000-46-2 Pelargonium graveolens L'Herit. ex Aiton, fam. Geraniaceae 0.58%
Rose (Bulgaria) 2 8007-01-0 Rosa damascena Mill., fam. Rosaceae 0.1%
Mandrake fruit (Israel) Mandragora officinarum L., fam. Solanaceae 0.03%
Rose headspace 1 8007-01-0 Rosa damascena Mill., cv. Othello, fam. Rosaceae 0.12%
Michelia alba leaf (China) Michelia alba DC., fam. Magnoliaceae 0.42%
Genet absolute 2 8023-80-1 Spartium junceum L., fam. Leguminosae (Papilionaceae) 0.01%
Mimusops elengi flower headspace Mimusops elengi L., fam. Sapotaceae 1.18%
Jasmine rose absolute (India) Gardenia jasminoides Ellis, fam. Rubiaceae 0.17%
Pinus pinea (Morocco) needle Pinus pinea L., fam. Pinaceae 1.7%
Melaleuca ericafolia (Australia) Melaleuca ericafolia, fam. Myrtaceae 0.33%