Phenethyl butyrate

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  • Identifiers

    CAS number
    103-52-6

    Molecular formula
    C12H16O2

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

    Retention indicies (RI)

    • DB5: 1440.0
    • Carbowax: 1930.0

  • Odor profile

    Fruity 87.95%
    Floral 84.51%
    Sweet 77.54%
    Rose 72.33%
    Honey 62.33%
    Balsamic 50.6%
    Green 49.77%
    Pineapple 43.6%
    Apple 43.47%
    Spicy 41.71%

    Scent© AI

  • Properties

    XLogP3-AA
    3.1

    Molecular weight
    192.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point

    • 238.00 °C. @ 760.00 mm Hg

    Flash point est.
    120.0 ˚C

    Solubility expt.

    • very slightly
    • Insoluble in water; soluble in oils
    • Miscible at room temperature (in ethanol)

  • Synonyms

    • Phenethyl butyrate
    • 103-52-6
    • 2-Phenylethyl butanoate
    • Phenylethyl butyrate
    • Butanoic acid, 2-phenylethyl ester
    • 2-Phenethyl butanoate
    • Benzylcarbinyl butyrate
    • Phenethyl butanoate
    • 2-Phenylethyl butyrate
    • BUTYRIC ACID, PHENETHYL ESTER
    • beta-Phenethyl n-butanoate
    • FEMA No. 2861
    • Phenethyl butyrate (natural)
    • beta-Phenylethyl butyrate
    • NSC 1271
    • .beta.-Phenylethyl butyrate
    • EINECS 203-119-8
    • UNII-02E08ZN98R
    • BRN 1955788
    • DTXSID6047604
    • CHEBI:87413
    • AI3-02954
    • butanoic acid 2-phenylethyl ester
    • 02E08ZN98R
    • NSC-1271
    • NSC-406207
    • .beta.-Phenethyl n-butanoate
    • .beta.-Phenylethyl n-butyrate
    • DTXCID4027604
    • PHENETHYL BUTYRATE [FHFI]
    • PHENYLETHYL BUTYRATE [FCC]
    • beta -phenylethyl butyrate
    • beta-Phenylethyl n-butyrate
    • beta -phenethyl N-butanoate
    • beta -phenylethyl N-butyrate
    • SCHEMBL585144
    • CHEMBL3187974
    • FEMA 2861
    • NSC1271
    • AAA10352
    • Tox21_302607
    • NSC406207
    • AKOS015964870
    • Phenethyl butyrate, >=98%, FCC, FG
    • NCGC00256919-01
    • AS-57067
    • CAS-103-52-6
    • DB-040460
    • NS00013111
    • E79212
    • Q10864412
    • 203-119-8

  • Applications

    Phenethyl butyrate (CAS 103-52-6) is a naturally occurring ester of phenethyl alcohol and butyric acid with a pleasant fruity-floral odour reminiscent of honey, ripe peach and caramel, which is widely used as a flavouring agent in foods such as confectionery, beverages, ice cream, baked goods and dairy, as an additive in tobacco and seasoning blends, as a perfume and cosmetic ingredient for skin and hair care thanks to its fixative and long-lasting aroma, present in household detergents, air-freshening waxes and scented candles, exploited as a fruit-fly attractant for pest monitoring in agriculture, and employed as an aroma carrier and intermediate in pharmaceutical technology, microbial flavour biotechnology and veterinary fragrance products.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1335.77
    methanol 1897.88
    isopropanol 703.06
    water 0.41
    ethyl acetate 1432.24
    n-propanol 905.81
    acetone 2212.65
    n-butanol 762.12
    acetonitrile 2262.93
    DMF 1930.14
    toluene 452.0
    isobutanol 586.58
    1,4-dioxane 1850.95
    methyl acetate 1078.7
    THF 1640.58
    2-butanone 1273.79
    n-pentanol 584.1
    sec-butanol 570.17
    n-hexane 99.65
    ethylene glycol 143.04
    NMP 1269.13
    cyclohexane 138.76
    DMSO 2836.14
    n-butyl acetate 900.45
    n-octanol 186.14
    chloroform 3955.79
    n-propyl acetate 809.95
    acetic acid 1416.76
    dichloromethane 4480.09
    cyclohexanone 1677.52
    propylene glycol 210.78
    isopropyl acetate 682.71
    DMAc 1204.06
    2-ethoxyethanol 755.25
    isopentanol 594.38
    n-heptane 36.69
    ethyl formate 650.21
    1,2-dichloroethane 2956.63
    n-hexanol 456.67
    2-methoxyethanol 1098.49
    isobutyl acetate 448.15
    tetrachloromethane 242.75
    n-pentyl acetate 372.13
    transcutol 3556.76
    n-heptanol 160.19
    ethylbenzene 256.88
    MIBK 519.25
    2-propoxyethanol 729.52
    tert-butanol 768.71
    MTBE 751.85
    2-butoxyethanol 349.58
    propionic acid 818.55
    o-xylene 228.14
    formic acid 342.38
    diethyl ether 1395.89
    m-xylene 251.4
    p-xylene 323.2
    chlorobenzene 927.25
    dimethyl carbonate 347.84
    n-octane 17.34
    formamide 683.85
    cyclopentanone 1641.27
    2-pentanone 1058.38
    anisole 617.2
    cyclopentyl methyl ether 785.73
    gamma-butyrolactone 1717.81
    1-methoxy-2-propanol 731.4
    pyridine 1689.8
    3-pentanone 753.09
    furfural 1284.52
    n-dodecane 17.75
    diethylene glycol 518.09
    diisopropyl ether 231.69
    tert-amyl alcohol 569.43
    acetylacetone 1108.75
    n-hexadecane 21.21
    acetophenone 550.55
    methyl propionate 837.67
    isopentyl acetate 672.03
    trichloroethylene 4203.89
    n-nonanol 165.39
    cyclohexanol 624.84
    benzyl alcohol 450.4
    2-ethylhexanol 264.52
    isooctanol 144.79
    dipropyl ether 408.5
    1,2-dichlorobenzene 833.8
    ethyl lactate 263.42
    propylene carbonate 871.94
    n-methylformamide 910.31
    2-pentanol 442.31
    n-pentane 55.84
    1-propoxy-2-propanol 520.47
    1-methoxy-2-propyl acetate 628.38
    2-(2-methoxypropoxy) propanol 448.17
    mesitylene 159.32
    ε-caprolactone 1210.95
    p-cymene 122.93
    epichlorohydrin 2243.86
    1,1,1-trichloroethane 1486.37
    2-aminoethanol 382.81
    morpholine-4-carbaldehyde 1190.96
    sulfolane 1820.94
    2,2,4-trimethylpentane 35.28
    2-methyltetrahydrofuran 1203.98
    n-hexyl acetate 525.21
    isooctane 28.48
    2-(2-butoxyethoxy)ethanol 640.41
    sec-butyl acetate 460.46
    tert-butyl acetate 621.6
    decalin 74.59
    glycerin 280.89
    diglyme 1253.31
    acrylic acid 665.2
    isopropyl myristate 192.95
    n-butyric acid 1134.87
    acetyl acetate 765.46
    di(2-ethylhexyl) phthalate 178.91
    ethyl propionate 616.12
    nitromethane 2532.15
    1,2-diethoxyethane 1043.84
    benzonitrile 698.65
    trioctyl phosphate 117.76
    1-bromopropane 1305.95
    gamma-valerolactone 1686.66
    n-decanol 123.04
    triethyl phosphate 229.52
    4-methyl-2-pentanol 219.02
    propionitrile 1042.78
    vinylene carbonate 831.06
    1,1,2-trichlorotrifluoroethane 1104.44
    DMS 521.33
    cumene 160.5
    2-octanol 119.12
    2-hexanone 786.94
    octyl acetate 241.11
    limonene 188.6
    1,2-dimethoxyethane 1357.71
    ethyl orthosilicate 211.12
    tributyl phosphate 188.49
    diacetone alcohol 545.01
    N,N-dimethylaniline 340.91
    acrylonitrile 1313.48
    aniline 614.43
    1,3-propanediol 537.43
    bromobenzene 1037.83
    dibromomethane 2763.94
    1,1,2,2-tetrachloroethane 3272.19
    2-methyl-cyclohexyl acetate 364.32
    tetrabutyl urea 239.52
    diisobutyl methanol 148.99
    2-phenylethanol 377.28
    styrene 419.1
    dioctyl adipate 300.8
    dimethyl sulfate 547.51
    ethyl butyrate 545.55
    methyl lactate 306.11
    butyl lactate 299.76
    diethyl carbonate 385.78
    propanediol butyl ether 353.0
    triethyl orthoformate 335.19
    p-tert-butyltoluene 112.1
    methyl 4-tert-butylbenzoate 353.08
    morpholine 2032.5
    tert-butylamine 467.64
    n-dodecanol 94.71
    dimethoxymethane 974.61
    ethylene carbonate 723.81
    cyrene 367.15
    2-ethoxyethyl acetate 573.1
    2-ethylhexyl acetate 490.9
    1,2,4-trichlorobenzene 855.4
    4-methylpyridine 1369.54
    dibutyl ether 405.47
    2,6-dimethyl-4-heptanol 148.99
    DEF 1185.24
    dimethyl isosorbide 695.66
    tetrachloroethylene 1767.49
    eugenol 375.11
    triacetin 515.77
    span 80 356.52
    1,4-butanediol 234.68
    1,1-dichloroethane 2171.36
    2-methyl-1-pentanol 487.85
    methyl formate 613.35
    2-methyl-1-butanol 554.61
    n-decane 28.7
    butyronitrile 1077.19
    3,7-dimethyl-1-octanol 208.69
    1-chlorooctane 167.78
    1-chlorotetradecane 65.43
    n-nonane 26.37
    undecane 21.81
    tert-butylcyclohexane 62.39
    cyclooctane 31.76
    cyclopentanol 564.23
    tetrahydropyran 1783.25
    tert-amyl methyl ether 478.35
    2,5,8-trioxanonane 817.25
    1-hexene 489.61
    2-isopropoxyethanol 500.24
    2,2,2-trifluoroethanol 332.46
    methyl butyrate 915.04

    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
Genet headspace 1 8023-80-1 Spartium junceum L., fam. Leguminosae (Papilionaceae) 1.1%
Genet absolute 1 8023-80-1 Spartium junceum L., fam. Leguminosae (Papilionaceae) 0.06%
Geranium (Algeria) 2 8000-46-2 Pelargonium graveolens L'Herit. ex Aiton, fam. Geraniaceae 0.3%
Geranium, Bourbon 2 8000-46-2 Pelargonium graveolens L'Herit. ex Aiton, fam. Geraniaceae 0.16%
Geranium (China) 1 8000-46-2 Pelargonium graveolens L'Herit. ex Aiton, fam. Geraniaceae 0.01%
Geranium (China) 2 8000-46-2 Pelargonium graveolens L'Herit. ex Aiton, fam. Geraniaceae 0.37%
Geranium (Egypt) 2 8000-46-2 Pelargonium graveolens L'Herit. ex Aiton, fam. Geraniaceae 1.06%
Geranium (Morocco) 2 8000-46-2 Pelargonium graveolens L'Herit. ex Aiton, fam. Geraniaceae 0.55%
Geranium (India) 3 8000-46-2 Pelargonium graveolens L'Herit. ex Aiton, fam. Geraniaceae 0.16%
Diospyros discolor, fruit peel Diospyros discolor Willd., Ebenaceae (D. blancoi), fam. Ebenaceae 1.3%
Geranium (Egypt) 4 8000-46-2 Pelargonium graveolens L'Herit. ex Aiton, fam. Geraniaceae 0.51%
Mimusops elengi flower headspace Mimusops elengi L., fam. Sapotaceae 0.1%
Artemisia afra Willd. (Kenia) Artemisia afra Willd., fam. Asteraceae (Compositae) 0.01%
Narcissus tazetta (var. chinensis) 8023-75-4 Narcissus tazetta L., var. chinensis, fam. Amaryllidaceae 0.01%
Lecythis usitata var. paraensis flower Lecythis usitata Miers. var. paraensis (Ducke) R. Kunth. fam. Lecythidacea 0.1%
Carob bean powder 2a raw 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.03%
Carob bean powder 2b roasted 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.03%
Pinus pinea (Morocco) needle Pinus pinea L., fam. Pinaceae 4.3%
Parsnip (USA) fruit 90082-39-6 Pastinaca sativa L., fam. Apiaceae (Umbelliferae) 0.5%
Geranium (India) 12c Genotype 3 'Kelkar' 8000-46-2 Pelargonium species, fam. Geraniaceae 4.6%