Heptanoic acid, 2-phenylethyl ester

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  • Identifiers

    CAS number
    5454-11-5

    Molecular formula
    C15H22O2

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

  • Odor profile

    Fragrance
    Floral 73.7%
    Fruity 70.52%
    Green 68.2%
    Sweet 66.66%
    Rose 64.05%
    Waxy 56.18%
    Winey 53.62%
    Herbal 53.13%
    Honey 50.93%
    Oily 43.9%

     

    Flavor
    Green 75.01%
    Waxy 71.16%
    Fruity 70.49%
    Sweet 67.36%
    Rose 52.74%
    Floral 50.86%
    Honey 42.16%
    Tropical 40.66%
    Wine 40.16%
    Balsam 36.06%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.5

    pKa est.
    7.21 (neutral)

    Molecular weight
    234.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    306°C

    Flash point

    • 144.08 ˚C est.

  • Synonyms

    • 2-Phenylethyl heptanoate
    • Phenylethyl heptanoate
    • 5454-11-5
    • phenethyl heptanoate
    • Phenylethyl heptylate
    • Heptanoic acid, 2-phenylethyl ester
    • DTXSID9063904
    • EINECS 226-701-3
    • NSC 23063
    • NSC-23063
    • Heptanoic acid,2-phenylethyl ester
    • Phenylethyl n-heptanoate
    • 2-Phenylethyl heptanoate #
    • Phenethyl alcohol, heptanoate
    • 8WU2547VZA
    • SCHEMBL4353439
    • DTXCID8041741
    • NSC23063
    • NS00044484
    • 226-701-3

  • Applications

    Heptanoic acid, 2-phenylethyl ester (CAS 5454-11-5) is primarily used as a fragrance ingredient in perfumery and cosmetics, imparting a floral-woody note typical of phenethyl esters and acting as a gentle fixative to extend fragrance longevity. It is commonly evaluated for use in personal care products, such as moisturizers, body washes, and scented cleansers, as well as in household products and air fresheners. The ester can serve as an aroma chemical intermediate for the synthesis of additional fragrance materials and may be employed in coatings and inks where a distinct floral character is desired. In some formulations, it can function as a solvent or carrier for fragrance blends, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2652.92
    methanol 4123.81
    isopropanol 1215.14
    water 0.21
    ethyl acetate 4237.79
    n-propanol 1813.62
    acetone 6448.07
    n-butanol 1465.51
    acetonitrile 3931.36
    DMF 5966.99
    toluene 1302.37
    isobutanol 1146.45
    1,4-dioxane 3242.72
    methyl acetate 2696.56
    THF 3478.24
    2-butanone 3588.36
    n-pentanol 943.22
    sec-butanol 1050.38
    n-hexane 130.18
    ethylene glycol 230.11
    NMP 3479.52
    cyclohexane 233.66
    DMSO 8407.04
    n-butyl acetate 2020.91
    n-octanol 214.36
    chloroform 7033.39
    n-propyl acetate 2046.29
    acetic acid 2049.4
    dichloromethane 9579.16
    cyclohexanone 4426.97
    propylene glycol 333.59
    isopropyl acetate 1875.75
    DMAc 3573.92
    2-ethoxyethanol 1498.86
    isopentanol 1189.72
    n-heptane 43.44
    ethyl formate 1449.17
    1,2-dichloroethane 7965.03
    n-hexanol 715.33
    2-methoxyethanol 2572.58
    isobutyl acetate 1029.46
    tetrachloromethane 604.15
    n-pentyl acetate 886.21
    transcutol 7027.6
    n-heptanol 243.42
    ethylbenzene 548.8
    MIBK 1357.14
    2-propoxyethanol 1400.65
    tert-butanol 1325.85
    MTBE 2033.67
    2-butoxyethanol 665.24
    propionic acid 1509.31
    o-xylene 581.76
    formic acid 582.05
    diethyl ether 3236.92
    m-xylene 630.39
    p-xylene 651.28
    chlorobenzene 2108.27
    dimethyl carbonate 907.85
    n-octane 17.06
    formamide 1503.51
    cyclopentanone 4282.2
    2-pentanone 3017.18
    anisole 1319.95
    cyclopentyl methyl ether 2147.27
    gamma-butyrolactone 4233.77
    1-methoxy-2-propanol 1634.53
    pyridine 4087.95
    3-pentanone 2236.61
    furfural 2819.44
    n-dodecane 13.33
    diethylene glycol 894.02
    diisopropyl ether 528.03
    tert-amyl alcohol 1077.43
    acetylacetone 3092.7
    n-hexadecane 16.79
    acetophenone 1175.52
    methyl propionate 2716.55
    isopentyl acetate 1510.8
    trichloroethylene 10589.49
    n-nonanol 196.72
    cyclohexanol 1268.0
    benzyl alcohol 850.72
    2-ethylhexanol 438.8
    isooctanol 222.24
    dipropyl ether 806.73
    1,2-dichlorobenzene 1823.76
    ethyl lactate 490.34
    propylene carbonate 1882.36
    n-methylformamide 2656.72
    2-pentanol 832.37
    n-pentane 80.12
    1-propoxy-2-propanol 968.61
    1-methoxy-2-propyl acetate 1491.08
    2-(2-methoxypropoxy) propanol 706.1
    mesitylene 348.8
    ε-caprolactone 3013.61
    p-cymene 216.31
    epichlorohydrin 5799.43
    1,1,1-trichloroethane 3754.81
    2-aminoethanol 672.44
    morpholine-4-carbaldehyde 2810.9
    sulfolane 5045.6
    2,2,4-trimethylpentane 53.82
    2-methyltetrahydrofuran 2834.79
    n-hexyl acetate 1034.06
    isooctane 38.77
    2-(2-butoxyethoxy)ethanol 1131.99
    sec-butyl acetate 1117.56
    tert-butyl acetate 1584.29
    decalin 120.3
    glycerin 471.31
    diglyme 2444.92
    acrylic acid 1142.59
    isopropyl myristate 308.4
    n-butyric acid 2352.77
    acetyl acetate 1757.79
    di(2-ethylhexyl) phthalate 283.47
    ethyl propionate 1631.84
    nitromethane 5551.41
    1,2-diethoxyethane 2358.07
    benzonitrile 1373.9
    trioctyl phosphate 183.66
    1-bromopropane 3199.24
    gamma-valerolactone 4324.12
    n-decanol 135.98
    triethyl phosphate 413.59
    4-methyl-2-pentanol 387.77
    propionitrile 2026.03
    vinylene carbonate 1686.65
    1,1,2-trichlorotrifluoroethane 2575.46
    DMS 1097.72
    cumene 283.14
    2-octanol 163.88
    2-hexanone 1873.16
    octyl acetate 384.73
    limonene 372.26
    1,2-dimethoxyethane 2773.86
    ethyl orthosilicate 392.42
    tributyl phosphate 313.96
    diacetone alcohol 1293.6
    N,N-dimethylaniline 678.91
    acrylonitrile 2481.26
    aniline 1534.43
    1,3-propanediol 1001.85
    bromobenzene 2450.34
    dibromomethane 5617.91
    1,1,2,2-tetrachloroethane 7754.71
    2-methyl-cyclohexyl acetate 691.95
    tetrabutyl urea 407.58
    diisobutyl methanol 228.84
    2-phenylethanol 691.59
    styrene 956.92
    dioctyl adipate 510.07
    dimethyl sulfate 1456.69
    ethyl butyrate 1222.79
    methyl lactate 683.63
    butyl lactate 596.65
    diethyl carbonate 744.39
    propanediol butyl ether 596.92
    triethyl orthoformate 655.25
    p-tert-butyltoluene 194.82
    methyl 4-tert-butylbenzoate 635.83
    morpholine 4463.1
    tert-butylamine 777.92
    n-dodecanol 100.36
    dimethoxymethane 2785.92
    ethylene carbonate 1562.5
    cyrene 607.93
    2-ethoxyethyl acetate 1431.77
    2-ethylhexyl acetate 1139.36
    1,2,4-trichlorobenzene 2024.82
    4-methylpyridine 3635.05
    dibutyl ether 685.31
    2,6-dimethyl-4-heptanol 228.84
    DEF 3682.15
    dimethyl isosorbide 1265.12
    tetrachloroethylene 4357.9
    eugenol 617.03
    triacetin 1005.9
    span 80 566.26
    1,4-butanediol 387.94
    1,1-dichloroethane 5402.39
    2-methyl-1-pentanol 835.73
    methyl formate 1529.79
    2-methyl-1-butanol 1137.12
    n-decane 25.01
    butyronitrile 2009.62
    3,7-dimethyl-1-octanol 289.19
    1-chlorooctane 219.73
    1-chlorotetradecane 71.63
    n-nonane 23.99
    undecane 17.28
    tert-butylcyclohexane 89.2
    cyclooctane 49.29
    cyclopentanol 1130.99
    tetrahydropyran 4002.09
    tert-amyl methyl ether 1206.56
    2,5,8-trioxanonane 1406.84
    1-hexene 777.38
    2-isopropoxyethanol 984.56
    2,2,2-trifluoroethanol 545.38
    methyl butyrate 2369.17

    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