Hexyl phenylacetate

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  • Identifiers

    CAS number
    5421-17-0

    Molecular formula
    C14H20O2

    SMILES
    CCCCCCOC(=O)CC1=CC=CC=C1

  • Odor profile

    Fragrance
    Sweet 77.37%
    Floral 74.02%
    Fruity 70.46%
    Green 68.91%
    Rose 62.52%
    Honey 62.24%
    Waxy 55.0%
    Balsamic 46.92%
    Winey 44.48%
    Herbal 43.3%

     

    Flavor
    Sweet 73.19%
    Green 71.89%
    Waxy 67.95%
    Rose 57.56%
    Fruity 53.14%
    Honey 52.21%
    Floral 46.7%
    Balsam 41.55%
    Chocolate 36.38%
    Fresh 34.44%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.2

    pKa est.
    7.15 (neutral)

    Molecular weight
    220.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    291°C

    Flash point

    • 133.65 ˚C est.

    Solubility expt.

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

  • Synonyms

    • Hexyl phenylacetate
    • hexyl 2-phenylacetate
    • 5421-17-0
    • Benzeneacetic acid, hexyl ester
    • n-Hexyl phenylacetate
    • Hexyl benzeneacetate
    • Hexyl alpha-toluate
    • Phenylacetic acid hexyl ester
    • FEMA No. 3457
    • UNII-9OMY0L6TTU
    • 9OMY0L6TTU
    • Acetic acid, phenyl-, hexyl ester
    • NSC 6652
    • NSC-6652
    • EINECS 226-537-2
    • HEXYL .ALPHA.-TOLUATE
    • AI3-22219
    • DTXSID1063859
    • HEXYL PHENYLACETATE [FHFI]
    • FEMA 3457
    • hexylphenylacetat
    • hexyl phenyl acetate
    • SCHEMBL872994
    • DTXCID1041635
    • NSC6652
    • CHEBI:191568
    • NS00021202
    • Q27272831
    • 226-537-2

  • Applications

    Hexyl phenylacetate is primarily used as an odorant in perfumery, where it contributes floral and fruity notes; it is also employed as a fragrance ingredient in cosmetics and personal care products, as well as in various household products such as air fresheners and cleaners to impart a pleasant scent. In some formulations, it may be used as a flavor/aroma ingredient in food and beverage applications, reflecting its ester-based aroma profile.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3120.73
    methanol 4317.08
    isopropanol 1512.84
    water 0.18
    ethyl acetate 2513.48
    n-propanol 1978.25
    acetone 4272.11
    n-butanol 1488.45
    acetonitrile 2904.4
    DMF 4161.59
    toluene 653.95
    isobutanol 1165.53
    1,4-dioxane 2459.48
    methyl acetate 1789.17
    THF 2645.75
    2-butanone 2262.18
    n-pentanol 888.46
    sec-butanol 1033.58
    n-hexane 96.29
    ethylene glycol 275.29
    NMP 1942.99
    cyclohexane 179.64
    DMSO 5019.18
    n-butyl acetate 1340.71
    n-octanol 223.79
    chloroform 4433.8
    n-propyl acetate 1161.17
    acetic acid 1651.9
    dichloromethane 5182.9
    cyclohexanone 2653.75
    propylene glycol 461.32
    isopropyl acetate 1215.06
    DMAc 2334.91
    2-ethoxyethanol 1141.27
    isopentanol 1038.91
    n-heptane 39.91
    ethyl formate 1056.96
    1,2-dichloroethane 4322.59
    n-hexanol 781.23
    2-methoxyethanol 2235.51
    isobutyl acetate 643.0
    tetrachloromethane 314.57
    n-pentyl acetate 529.1
    transcutol 4417.7
    n-heptanol 230.7
    ethylbenzene 319.47
    MIBK 888.33
    2-propoxyethanol 1254.0
    tert-butanol 1289.29
    MTBE 1305.44
    2-butoxyethanol 546.96
    propionic acid 1146.43
    o-xylene 325.34
    formic acid 402.27
    diethyl ether 2147.97
    m-xylene 364.02
    p-xylene 390.73
    chlorobenzene 1188.89
    dimethyl carbonate 560.3
    n-octane 18.29
    formamide 889.03
    cyclopentanone 2567.59
    2-pentanone 1930.0
    anisole 813.8
    cyclopentyl methyl ether 1229.53
    gamma-butyrolactone 2403.25
    1-methoxy-2-propanol 1495.5
    pyridine 2414.44
    3-pentanone 1276.48
    furfural 1715.2
    n-dodecane 17.67
    diethylene glycol 874.81
    diisopropyl ether 362.25
    tert-amyl alcohol 877.41
    acetylacetone 1872.71
    n-hexadecane 21.16
    acetophenone 715.17
    methyl propionate 1619.33
    isopentyl acetate 1016.94
    trichloroethylene 5628.14
    n-nonanol 197.76
    cyclohexanol 1010.26
    benzyl alcohol 604.01
    2-ethylhexanol 406.0
    isooctanol 201.77
    dipropyl ether 612.32
    1,2-dichlorobenzene 999.22
    ethyl lactate 366.82
    propylene carbonate 1195.36
    n-methylformamide 1666.9
    2-pentanol 776.46
    n-pentane 63.54
    1-propoxy-2-propanol 830.68
    1-methoxy-2-propyl acetate 992.1
    2-(2-methoxypropoxy) propanol 572.6
    mesitylene 214.25
    ε-caprolactone 1782.65
    p-cymene 156.49
    epichlorohydrin 3470.18
    1,1,1-trichloroethane 2149.54
    2-aminoethanol 778.36
    morpholine-4-carbaldehyde 1798.84
    sulfolane 2689.44
    2,2,4-trimethylpentane 38.24
    2-methyltetrahydrofuran 1818.77
    n-hexyl acetate 701.56
    isooctane 33.23
    2-(2-butoxyethoxy)ethanol 866.68
    sec-butyl acetate 673.17
    tert-butyl acetate 1003.04
    decalin 84.03
    glycerin 483.92
    diglyme 1795.23
    acrylic acid 844.69
    isopropyl myristate 244.65
    n-butyric acid 1888.38
    acetyl acetate 1118.82
    di(2-ethylhexyl) phthalate 228.5
    ethyl propionate 943.39
    nitromethane 3456.52
    1,2-diethoxyethane 1436.94
    benzonitrile 857.17
    trioctyl phosphate 150.99
    1-bromopropane 1881.31
    gamma-valerolactone 2686.42
    n-decanol 144.42
    triethyl phosphate 265.57
    4-methyl-2-pentanol 339.82
    propionitrile 1585.75
    vinylene carbonate 1108.2
    1,1,2-trichlorotrifluoroethane 1609.74
    DMS 711.69
    cumene 200.89
    2-octanol 152.9
    2-hexanone 1162.44
    octyl acetate 302.9
    limonene 267.17
    1,2-dimethoxyethane 1985.39
    ethyl orthosilicate 250.57
    tributyl phosphate 230.48
    diacetone alcohol 941.33
    N,N-dimethylaniline 436.31
    acrylonitrile 1801.82
    aniline 862.75
    1,3-propanediol 1080.87
    bromobenzene 1293.26
    dibromomethane 3113.33
    1,1,2,2-tetrachloroethane 4470.67
    2-methyl-cyclohexyl acetate 472.26
    tetrabutyl urea 306.74
    diisobutyl methanol 208.46
    2-phenylethanol 546.67
    styrene 518.49
    dioctyl adipate 377.11
    dimethyl sulfate 807.15
    ethyl butyrate 772.81
    methyl lactate 557.34
    butyl lactate 412.11
    diethyl carbonate 481.91
    propanediol butyl ether 485.31
    triethyl orthoformate 422.84
    p-tert-butyltoluene 144.67
    methyl 4-tert-butylbenzoate 441.45
    morpholine 3411.11
    tert-butylamine 726.59
    n-dodecanol 109.61
    dimethoxymethane 1905.23
    ethylene carbonate 1005.35
    cyrene 442.17
    2-ethoxyethyl acetate 831.33
    2-ethylhexyl acetate 723.1
    1,2,4-trichlorobenzene 1083.31
    4-methylpyridine 1990.29
    dibutyl ether 515.8
    2,6-dimethyl-4-heptanol 208.46
    DEF 2019.76
    dimethyl isosorbide 885.5
    tetrachloroethylene 2385.02
    eugenol 472.87
    triacetin 650.2
    span 80 455.43
    1,4-butanediol 367.65
    1,1-dichloroethane 3117.78
    2-methyl-1-pentanol 665.65
    methyl formate 1036.87
    2-methyl-1-butanol 946.52
    n-decane 28.94
    butyronitrile 1599.46
    3,7-dimethyl-1-octanol 274.92
    1-chlorooctane 195.86
    1-chlorotetradecane 72.17
    n-nonane 27.15
    undecane 21.55
    tert-butylcyclohexane 68.56
    cyclooctane 36.29
    cyclopentanol 907.04
    tetrahydropyran 2867.95
    tert-amyl methyl ether 724.37
    2,5,8-trioxanonane 1094.54
    1-hexene 611.41
    2-isopropoxyethanol 748.15
    2,2,2-trifluoroethanol 371.47
    methyl butyrate 1377.57

    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