Phenethyl octanoate

Overview IFRA Request a quote

  • Identifiers

    CAS number
    5457-70-5

    Molecular formula
    C16H24O2

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

  • Odor profile

    Floral 74.86%
    Rose 66.97%
    Sweet 64.94%
    Green 63.32%
    Fruity 60.88%
    Waxy 60.75%
    Winey 54.49%
    Herbal 53.65%
    Fatty 51.61%
    Oily 51.55%

    Scent© AI

  • Properties

    XLogP3-AA
    5.1

    pKa est.
    7.2 (neutral)

    Molecular weight
    248.36 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point

    • 295.00 to 296.00 °C. @ 760.00 mm Hg

    Flash point est.
    148.17 ˚C

    Solubility expt.

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

  • Synonyms

    • Phenethyl octanoate
    • 2-Phenylethyl octanoate
    • 5457-70-5
    • 2-Phenethyl octanoate
    • Octanoic acid, phenethyl ester
    • Octanoic acid, 2-phenylethyl ester
    • Phenylethyl octanoate
    • Phenethyl caprylate
    • 2-Phenylethyl n-Octanoate
    • Phenylethyl caprylate
    • Phenylethyl n-octanoate
    • FEMA No. 3222
    • UNII-89J4RI53EZ
    • 89J4RI53EZ
    • Fema3222
    • EINECS 226-718-6
    • NSC 23950
    • NSC-23950
    • 2-Phenylethyl-n-octanoate
    • 2-Phenyl ethyl-N-octanoate
    • AI3-31010
    • Octanoic acid phenylethyl ester
    • DTXSID4063909
    • Octanoic acid phenyl ethyl ester
    • FEMA 3222
    • PHENETHYL OCTANOATE [FHFI]
    • .BETA.-PHENYLETHYL OCTANOATE
    • Octanoic acid,2-phenylethyl ester
    • Benzylcarbinyl octanoate
    • MFCD00209536
    • starbld0009585
    • 2-Phenylethyl octanoic acid
    • Phenethyl octanoate, >=99%
    • SCHEMBL873938
    • DTXCID8041749
    • BETA-PHENYLETHYL OCTANOATE
    • CHEBI:171699
    • NSC23950
    • AS-87389
    • DB-327113
    • NS00022350
    • P2741
    • F87484
    • Q27270047
    • 226-718-6

  • Applications

    Phenethyl octanoate (CAS 5457-70-5) is a naturally occurring fruity ester with a sweet citrus-floral note, therefore it is widely employed in flavour and fragrance industries to give juicy nuances to beverages, candies, dairy desserts and baked goods; in fine perfumery, soaps, shampoos and creams to build a warm, long-lasting heart accord; in tobacco blends, scented candles and premium detergents to mask off-odours; and it also serves as an analytical standard and intermediate in research focused on bio-derived esters.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3601.31
    methanol 5095.36
    isopropanol 1765.0
    water 0.15
    ethyl acetate 5288.6
    n-propanol 2443.04
    acetone 7859.44
    n-butanol 1870.56
    acetonitrile 4646.08
    DMF 5968.42
    toluene 1284.73
    isobutanol 1503.74
    1,4-dioxane 4017.93
    methyl acetate 3151.57
    THF 4170.9
    2-butanone 4209.5
    n-pentanol 1192.85
    sec-butanol 1392.69
    n-hexane 138.68
    ethylene glycol 200.05
    NMP 3216.6
    cyclohexane 297.65
    DMSO 8323.56
    n-butyl acetate 2410.35
    n-octanol 263.1
    chloroform 6995.05
    n-propyl acetate 2633.55
    acetic acid 2161.52
    dichloromethane 9835.3
    cyclohexanone 5180.33
    propylene glycol 357.03
    isopropyl acetate 2453.42
    DMAc 3611.23
    2-ethoxyethanol 1766.94
    isopentanol 1486.93
    n-heptane 55.67
    ethyl formate 1771.05
    1,2-dichloroethane 8195.48
    n-hexanol 843.34
    2-methoxyethanol 3030.99
    isobutyl acetate 1277.5
    tetrachloromethane 674.14
    n-pentyl acetate 1128.17
    transcutol 7318.81
    n-heptanol 300.7
    ethylbenzene 578.08
    MIBK 1645.65
    2-propoxyethanol 1585.58
    tert-butanol 1772.27
    MTBE 2652.25
    2-butoxyethanol 786.01
    propionic acid 1686.66
    o-xylene 613.46
    formic acid 527.82
    diethyl ether 4144.37
    m-xylene 668.35
    p-xylene 703.41
    chlorobenzene 2065.14
    dimethyl carbonate 920.8
    n-octane 23.41
    formamide 1379.6
    cyclopentanone 4608.96
    2-pentanone 3692.15
    anisole 1351.38
    cyclopentyl methyl ether 2504.52
    gamma-butyrolactone 4405.35
    1-methoxy-2-propanol 1985.43
    pyridine 4225.03
    3-pentanone 2502.54
    furfural 2826.99
    n-dodecane 18.26
    diethylene glycol 918.52
    diisopropyl ether 687.19
    tert-amyl alcohol 1341.57
    acetylacetone 3497.06
    n-hexadecane 22.93
    acetophenone 1212.33
    methyl propionate 3017.56
    isopentyl acetate 1848.05
    trichloroethylene 10182.07
    n-nonanol 242.12
    cyclohexanol 1595.95
    benzyl alcohol 888.12
    2-ethylhexanol 521.77
    isooctanol 272.82
    dipropyl ether 1038.24
    1,2-dichlorobenzene 1766.95
    ethyl lactate 562.33
    propylene carbonate 2033.42
    n-methylformamide 2840.26
    2-pentanol 1087.02
    n-pentane 89.57
    1-propoxy-2-propanol 1135.25
    1-methoxy-2-propyl acetate 1736.52
    2-(2-methoxypropoxy) propanol 749.58
    mesitylene 391.71
    ε-caprolactone 3431.81
    p-cymene 241.48
    epichlorohydrin 6182.85
    1,1,1-trichloroethane 4129.75
    2-aminoethanol 717.22
    morpholine-4-carbaldehyde 2903.26
    sulfolane 4925.53
    2,2,4-trimethylpentane 62.14
    2-methyltetrahydrofuran 3510.34
    n-hexyl acetate 1238.77
    isooctane 46.25
    2-(2-butoxyethoxy)ethanol 1199.21
    sec-butyl acetate 1428.13
    tert-butyl acetate 1999.51
    decalin 136.26
    glycerin 449.72
    diglyme 2697.64
    acrylic acid 1130.45
    isopropyl myristate 363.34
    n-butyric acid 2943.0
    acetyl acetate 2060.76
    di(2-ethylhexyl) phthalate 308.23
    ethyl propionate 2011.73
    nitromethane 5915.26
    1,2-diethoxyethane 2780.81
    benzonitrile 1398.93
    trioctyl phosphate 206.45
    1-bromopropane 3532.68
    gamma-valerolactone 5032.79
    n-decanol 166.01
    triethyl phosphate 467.6
    4-methyl-2-pentanol 478.96
    propionitrile 2392.98
    vinylene carbonate 1774.41
    1,1,2-trichlorotrifluoroethane 2565.88
    DMS 1182.36
    cumene 306.06
    2-octanol 211.11
    2-hexanone 2254.53
    octyl acetate 453.49
    limonene 434.32
    1,2-dimethoxyethane 3392.01
    ethyl orthosilicate 451.96
    tributyl phosphate 344.72
    diacetone alcohol 1524.89
    N,N-dimethylaniline 676.55
    acrylonitrile 2672.7
    aniline 1503.3
    1,3-propanediol 1207.11
    bromobenzene 2373.49
    dibromomethane 5873.23
    1,1,2,2-tetrachloroethane 7534.71
    2-methyl-cyclohexyl acetate 798.15
    tetrabutyl urea 454.31
    diisobutyl methanol 278.42
    2-phenylethanol 739.2
    styrene 978.58
    dioctyl adipate 567.32
    dimethyl sulfate 1367.98
    ethyl butyrate 1506.78
    methyl lactate 733.77
    butyl lactate 712.58
    diethyl carbonate 867.63
    propanediol butyl ether 641.98
    triethyl orthoformate 794.38
    p-tert-butyltoluene 216.85
    methyl 4-tert-butylbenzoate 704.54
    morpholine 5526.63
    tert-butylamine 988.51
    n-dodecanol 122.39
    dimethoxymethane 3158.79
    ethylene carbonate 1707.48
    cyrene 630.93
    2-ethoxyethyl acetate 1685.06
    2-ethylhexyl acetate 1352.21
    1,2,4-trichlorobenzene 1915.71
    4-methylpyridine 3790.45
    dibutyl ether 905.03
    2,6-dimethyl-4-heptanol 278.42
    DEF 3977.56
    dimethyl isosorbide 1355.04
    tetrachloroethylene 4409.81
    eugenol 653.69
    triacetin 1132.77
    span 80 609.21
    1,4-butanediol 426.78
    1,1-dichloroethane 5911.38
    2-methyl-1-pentanol 963.55
    methyl formate 1592.64
    2-methyl-1-butanol 1380.91
    n-decane 34.63
    butyronitrile 2478.38
    3,7-dimethyl-1-octanol 340.66
    1-chlorooctane 276.04
    1-chlorotetradecane 87.83
    n-nonane 33.41
    undecane 23.69
    tert-butylcyclohexane 102.22
    cyclooctane 58.61
    cyclopentanol 1385.17
    tetrahydropyran 5239.44
    tert-amyl methyl ether 1457.8
    2,5,8-trioxanonane 1510.2
    1-hexene 906.33
    2-isopropoxyethanol 1149.43
    2,2,2-trifluoroethanol 547.28
    methyl butyrate 2919.33

    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