Octanoic acid, 3-phenylpropyl ester

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  • Identifiers

    CAS number
    68141-25-3

    Molecular formula
    C17H26O2

    SMILES
    CCCCCCCC(=O)OCCCC1=CC=CC=C1

  • Odor profile

    Fragrance
    Fruity 67.34%
    Floral 64.99%
    Sweet 61.28%
    Green 56.66%
    Herbal 54.99%
    Oily 53.9%
    Rose 53.39%
    Winey 50.89%
    Waxy 50.53%
    Fatty 48.57%

     

    Flavor
    Waxy 70.29%
    Fruity 69.74%
    Green 67.73%
    Sweet 57.16%
    Floral 47.39%
    Rose 44.89%
    Wine 39.34%
    Oily 38.35%
    Balsam 37.02%
    Fresh 33.31%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    5.4

    pKa est.
    7.21 (neutral)

    Molecular weight
    262.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    330°C

    Flash point

    • 153.65 ˚C est.

  • Synonyms

    • 3-Phenylpropyl octanoate
    • 3-Phenylpropyl caprylate
    • 68141-25-3
    • Octanoic acid, 3-phenylpropyl ester
    • EINECS 268-848-6
    • DTXSID4071188
    • 3-Phenylpropyl octanoate #
    • DTXCID5045623
    • NS00036450
    • 268-848-6

  • Applications

    Octanoic acid, 3-phenylpropyl ester (CAS 68141-25-3) is primarily used as a fragrance ingredient and fixative in perfumery, helping to extend scent duration and provide distinctive notes. It is also employed in cosmetics and personal care formulations as a fragrance component, and may appear in household products such as air fresheners and cleaners. In industrial manufacturing it often serves as an intermediate in fragrance synthesis and can be used as a fragrance additive in coatings, inks, or certain polymer systems to impart or stabilize odor. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3543.37
    methanol 5012.35
    isopropanol 1865.79
    water 0.14
    ethyl acetate 5113.26
    n-propanol 2371.23
    acetone 8002.34
    n-butanol 1879.63
    acetonitrile 4630.12
    DMF 5546.18
    toluene 1172.59
    isobutanol 1523.7
    1,4-dioxane 3872.48
    methyl acetate 3198.8
    THF 4161.37
    2-butanone 4272.06
    n-pentanol 1250.19
    sec-butanol 1470.74
    n-hexane 140.07
    ethylene glycol 188.52
    NMP 2902.85
    cyclohexane 285.25
    DMSO 8181.46
    n-butyl acetate 2631.59
    n-octanol 314.71
    chloroform 6889.78
    n-propyl acetate 2954.47
    acetic acid 2017.34
    dichloromethane 9927.61
    cyclohexanone 5207.78
    propylene glycol 338.51
    isopropyl acetate 2550.94
    DMAc 3552.63
    2-ethoxyethanol 1894.6
    isopentanol 1547.26
    n-heptane 61.66
    ethyl formate 1971.95
    1,2-dichloroethane 7888.11
    n-hexanol 896.67
    2-methoxyethanol 3057.5
    isobutyl acetate 1460.11
    tetrachloromethane 736.87
    n-pentyl acetate 1332.27
    transcutol 7013.98
    n-heptanol 346.17
    ethylbenzene 606.15
    MIBK 1800.92
    2-propoxyethanol 1652.41
    tert-butanol 1808.36
    MTBE 2855.0
    2-butoxyethanol 896.09
    propionic acid 1603.8
    o-xylene 623.13
    formic acid 475.71
    diethyl ether 4015.45
    m-xylene 664.68
    p-xylene 720.97
    chlorobenzene 1966.74
    dimethyl carbonate 913.45
    n-octane 29.52
    formamide 1225.28
    cyclopentanone 4472.13
    2-pentanone 3869.8
    anisole 1378.69
    cyclopentyl methyl ether 2413.0
    gamma-butyrolactone 4176.06
    1-methoxy-2-propanol 2032.79
    pyridine 3771.31
    3-pentanone 2475.06
    furfural 2803.35
    n-dodecane 22.48
    diethylene glycol 914.64
    diisopropyl ether 711.64
    tert-amyl alcohol 1411.43
    acetylacetone 3503.83
    n-hexadecane 28.29
    acetophenone 1299.01
    methyl propionate 2926.75
    isopentyl acetate 2010.44
    trichloroethylene 9943.43
    n-nonanol 279.31
    cyclohexanol 1575.09
    benzyl alcohol 907.63
    2-ethylhexanol 555.06
    isooctanol 316.85
    dipropyl ether 1120.6
    1,2-dichlorobenzene 1770.31
    ethyl lactate 606.1
    propylene carbonate 2015.54
    n-methylformamide 2754.99
    2-pentanol 1152.83
    n-pentane 89.17
    1-propoxy-2-propanol 1225.18
    1-methoxy-2-propyl acetate 1776.56
    2-(2-methoxypropoxy) propanol 760.78
    mesitylene 408.79
    ε-caprolactone 3381.99
    p-cymene 265.97
    epichlorohydrin 6079.44
    1,1,1-trichloroethane 4232.69
    2-aminoethanol 680.82
    morpholine-4-carbaldehyde 2754.47
    sulfolane 4626.56
    2,2,4-trimethylpentane 67.6
    2-methyltetrahydrofuran 3494.47
    n-hexyl acetate 1424.08
    isooctane 49.69
    2-(2-butoxyethoxy)ethanol 1224.26
    sec-butyl acetate 1605.71
    tert-butyl acetate 2143.59
    decalin 139.95
    glycerin 419.75
    diglyme 2817.97
    acrylic acid 1061.53
    isopropyl myristate 402.35
    n-butyric acid 2954.7
    acetyl acetate 2047.73
    di(2-ethylhexyl) phthalate 327.85
    ethyl propionate 2180.67
    nitromethane 5693.61
    1,2-diethoxyethane 2794.49
    benzonitrile 1423.33
    trioctyl phosphate 229.4
    1-bromopropane 3549.14
    gamma-valerolactone 4948.29
    n-decanol 190.41
    triethyl phosphate 486.41
    4-methyl-2-pentanol 515.05
    propionitrile 2375.16
    vinylene carbonate 1758.8
    1,1,2-trichlorotrifluoroethane 2524.67
    DMS 1179.43
    cumene 332.95
    2-octanol 252.68
    2-hexanone 2459.87
    octyl acetate 502.26
    limonene 462.63
    1,2-dimethoxyethane 3622.65
    ethyl orthosilicate 482.08
    tributyl phosphate 370.62
    diacetone alcohol 1598.27
    N,N-dimethylaniline 707.42
    acrylonitrile 2579.49
    aniline 1410.7
    1,3-propanediol 1187.53
    bromobenzene 2320.41
    dibromomethane 5865.37
    1,1,2,2-tetrachloroethane 7370.78
    2-methyl-cyclohexyl acetate 859.3
    tetrabutyl urea 495.2
    diisobutyl methanol 303.26
    2-phenylethanol 746.11
    styrene 991.67
    dioctyl adipate 610.04
    dimethyl sulfate 1345.86
    ethyl butyrate 1612.06
    methyl lactate 722.25
    butyl lactate 801.93
    diethyl carbonate 913.98
    propanediol butyl ether 708.77
    triethyl orthoformate 850.03
    p-tert-butyltoluene 235.54
    methyl 4-tert-butylbenzoate 759.07
    morpholine 5206.49
    tert-butylamine 989.16
    n-dodecanol 140.14
    dimethoxymethane 3196.37
    ethylene carbonate 1735.8
    cyrene 649.76
    2-ethoxyethyl acetate 1874.18
    2-ethylhexyl acetate 1443.8
    1,2,4-trichlorobenzene 1870.21
    4-methylpyridine 3566.99
    dibutyl ether 1006.85
    2,6-dimethyl-4-heptanol 303.26
    DEF 3817.36
    dimethyl isosorbide 1341.86
    tetrachloroethylene 4311.27
    eugenol 715.86
    triacetin 1209.85
    span 80 627.51
    1,4-butanediol 457.02
    1,1-dichloroethane 6021.82
    2-methyl-1-pentanol 1022.16
    methyl formate 1628.49
    2-methyl-1-butanol 1445.7
    n-decane 44.0
    butyronitrile 2667.31
    3,7-dimethyl-1-octanol 380.27
    1-chlorooctane 332.56
    1-chlorotetradecane 100.41
    n-nonane 42.68
    undecane 29.96
    tert-butylcyclohexane 110.12
    cyclooctane 60.09
    cyclopentanol 1395.72
    tetrahydropyran 4853.38
    tert-amyl methyl ether 1574.05
    2,5,8-trioxanonane 1495.92
    1-hexene 934.91
    2-isopropoxyethanol 1270.48
    2,2,2-trifluoroethanol 545.19
    methyl butyrate 3218.33

    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