1-Phenylethyl hexanoate

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  • Identifiers

    CAS number
    3460-45-5

    Molecular formula
    C14H20O2

    SMILES
    CCCCCC(=O)OC(C)C1=CC=CC=C1

  • Odor profile

    Fragrance
    Fruity 88.24%
    Floral 58.52%
    Green 54.57%
    Sweet 50.07%
    Herbal 48.14%
    Apple 42.38%
    Apricot 37.85%
    Winey 37.48%
    Tropical 36.45%
    Pineapple 36.31%

     

    Flavor
    Green 73.72%
    Fruity 60.16%
    Sweet 49.42%
    Waxy 48.63%
    Floral 47.78%
    Fresh 39.97%
    Tropical 39.43%
    Herbal 36.37%
    Rose 34.15%
    Oily 33.79%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    7.51 (neutral)

    Molecular weight
    220.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    274°C

    Flash point

    • 129.01 ˚C est.

  • Synonyms

    • 1-phenylethyl hexanoate
    • 3460-45-5
    • Styralyl hexanoate
    • Hexanoic acid, 1-phenylethyl ester
    • SCHEMBL6467147
    • DTXSID50956104
    • XDNXTDFSRYCZFT-UHFFFAOYSA-N
    • AKOS015951100

  • Applications

    1-Phenylethyl hexanoate (CAS 3460-45-5) is an ester of hexanoic acid and 1-phenylethyl alcohol, commonly used as a fragrance ingredient and fixative in perfumery; it may also serve as a flavor/aroma additive in flavor formulations. It is used in cosmetics and personal care products as a scent component, and it is present in household cleaning products to impart a pleasant fragrance. In coatings and printing inks, it can function as a fragrance additive to enhance aroma or mask odors.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3408.13
    methanol 4778.94
    isopropanol 1730.8
    water 0.45
    ethyl acetate 2893.77
    n-propanol 2248.16
    acetone 4138.27
    n-butanol 1876.14
    acetonitrile 3611.78
    DMF 4009.39
    toluene 958.86
    isobutanol 1467.13
    1,4-dioxane 3136.06
    methyl acetate 2029.89
    THF 2823.61
    2-butanone 2350.28
    n-pentanol 1126.15
    sec-butanol 1351.53
    n-hexane 162.42
    ethylene glycol 255.89
    NMP 2492.8
    cyclohexane 303.78
    DMSO 3542.83
    n-butyl acetate 1860.98
    n-octanol 328.05
    chloroform 6090.88
    n-propyl acetate 1371.03
    acetic acid 1809.43
    dichloromethane 6948.41
    cyclohexanone 3207.69
    propylene glycol 370.94
    isopropyl acetate 1511.56
    DMAc 2534.42
    2-ethoxyethanol 1208.76
    isopentanol 1397.79
    n-heptane 55.79
    ethyl formate 1405.53
    1,2-dichloroethane 4851.46
    n-hexanol 1041.43
    2-methoxyethanol 2095.46
    isobutyl acetate 794.22
    tetrachloromethane 465.87
    n-pentyl acetate 730.99
    transcutol 4206.69
    n-heptanol 319.75
    ethylbenzene 444.47
    MIBK 987.67
    2-propoxyethanol 1469.16
    tert-butanol 1508.43
    MTBE 1764.82
    2-butoxyethanol 630.19
    propionic acid 1289.45
    o-xylene 432.25
    formic acid 468.87
    diethyl ether 2865.86
    m-xylene 492.33
    p-xylene 562.53
    chlorobenzene 1660.5
    dimethyl carbonate 613.09
    n-octane 28.52
    formamide 954.23
    cyclopentanone 2836.73
    2-pentanone 2157.37
    anisole 1015.85
    cyclopentyl methyl ether 1474.92
    gamma-butyrolactone 2774.6
    1-methoxy-2-propanol 1384.99
    pyridine 2982.02
    3-pentanone 1403.08
    furfural 1962.32
    n-dodecane 28.41
    diethylene glycol 884.87
    diisopropyl ether 491.17
    tert-amyl alcohol 1151.27
    acetylacetone 1846.01
    n-hexadecane 34.07
    acetophenone 876.08
    methyl propionate 1711.36
    isopentyl acetate 1386.22
    trichloroethylene 6605.49
    n-nonanol 288.81
    cyclohexanol 1359.23
    benzyl alcohol 735.13
    2-ethylhexanol 545.0
    isooctanol 262.29
    dipropyl ether 724.54
    1,2-dichlorobenzene 1335.23
    ethyl lactate 386.78
    propylene carbonate 1502.14
    n-methylformamide 1693.84
    2-pentanol 1008.15
    n-pentane 114.25
    1-propoxy-2-propanol 927.67
    1-methoxy-2-propyl acetate 1134.49
    2-(2-methoxypropoxy) propanol 610.04
    mesitylene 278.61
    ε-caprolactone 2282.48
    p-cymene 207.16
    epichlorohydrin 3826.03
    1,1,1-trichloroethane 2666.51
    2-aminoethanol 730.47
    morpholine-4-carbaldehyde 2028.59
    sulfolane 2557.05
    2,2,4-trimethylpentane 61.38
    2-methyltetrahydrofuran 2302.86
    n-hexyl acetate 943.32
    isooctane 47.27
    2-(2-butoxyethoxy)ethanol 905.26
    sec-butyl acetate 843.69
    tert-butyl acetate 1163.91
    decalin 130.26
    glycerin 409.32
    diglyme 1795.57
    acrylic acid 928.46
    isopropyl myristate 311.21
    n-butyric acid 2239.84
    acetyl acetate 1310.36
    di(2-ethylhexyl) phthalate 287.45
    ethyl propionate 1079.75
    nitromethane 3368.14
    1,2-diethoxyethane 1697.89
    benzonitrile 1149.92
    trioctyl phosphate 193.66
    1-bromopropane 2413.93
    gamma-valerolactone 3039.89
    n-decanol 202.86
    triethyl phosphate 324.57
    4-methyl-2-pentanol 456.08
    propionitrile 2013.75
    vinylene carbonate 1411.32
    1,1,2-trichlorotrifluoroethane 1633.0
    DMS 819.71
    cumene 266.26
    2-octanol 220.98
    2-hexanone 1288.75
    octyl acetate 404.11
    limonene 363.87
    1,2-dimethoxyethane 2417.12
    ethyl orthosilicate 311.08
    tributyl phosphate 292.65
    diacetone alcohol 918.37
    N,N-dimethylaniline 537.0
    acrylonitrile 2133.52
    aniline 1153.01
    1,3-propanediol 1101.28
    bromobenzene 1885.06
    dibromomethane 4225.04
    1,1,2,2-tetrachloroethane 5188.33
    2-methyl-cyclohexyl acetate 585.4
    tetrabutyl urea 368.3
    diisobutyl methanol 250.26
    2-phenylethanol 699.5
    styrene 730.25
    dioctyl adipate 450.16
    dimethyl sulfate 787.88
    ethyl butyrate 977.3
    methyl lactate 492.36
    butyl lactate 493.47
    diethyl carbonate 592.99
    propanediol butyl ether 526.07
    triethyl orthoformate 525.08
    p-tert-butyltoluene 188.81
    methyl 4-tert-butylbenzoate 520.75
    morpholine 3827.82
    tert-butylamine 956.18
    n-dodecanol 151.62
    dimethoxymethane 1984.9
    ethylene carbonate 1321.06
    cyrene 493.67
    2-ethoxyethyl acetate 1023.76
    2-ethylhexyl acetate 988.72
    1,2,4-trichlorobenzene 1332.23
    4-methylpyridine 2731.67
    dibutyl ether 671.66
    2,6-dimethyl-4-heptanol 250.26
    DEF 2403.79
    dimethyl isosorbide 971.66
    tetrachloroethylene 2887.11
    eugenol 547.23
    triacetin 736.74
    span 80 510.68
    1,4-butanediol 414.33
    1,1-dichloroethane 3946.73
    2-methyl-1-pentanol 930.62
    methyl formate 1140.85
    2-methyl-1-butanol 1342.29
    n-decane 46.8
    butyronitrile 2270.35
    3,7-dimethyl-1-octanol 352.75
    1-chlorooctane 286.18
    1-chlorotetradecane 104.48
    n-nonane 42.86
    undecane 35.17
    tert-butylcyclohexane 103.3
    cyclooctane 59.13
    cyclopentanol 1120.0
    tetrahydropyran 3539.16
    tert-amyl methyl ether 979.44
    2,5,8-trioxanonane 1096.98
    1-hexene 860.35
    2-isopropoxyethanol 806.7
    2,2,2-trifluoroethanol 435.99
    methyl butyrate 1662.49

    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