3-Phenylpropyl phenylacetate

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  • Identifiers

    CAS number
    122-44-1

    Molecular formula
    C17H18O2

    SMILES
    C1=CC=C(C=C1)CCCOC(=O)CC2=CC=CC=C2

  • Odor profile

    Fragrance
    Floral 82.96%
    Rose 81.73%
    Honey 78.76%
    Sweet 76.81%
    Balsamic 72.44%
    Hyacinth 51.36%
    Green 51.17%
    Spicy 49.59%
    Cinnamon 41.74%
    Cocoa 37.52%

     

    Flavor
    Sweet 76.84%
    Honey 75.62%
    Rose 73.62%
    Floral 73.5%
    Balsam 68.44%
    Hyacinth 49.65%
    Chocolate 48.04%
    Waxy 42.93%
    Cinnamon 32.46%
    Green 32.27%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.2

    pKa est.
    6.96 (neutral)

    Molecular weight
    254.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    352°C

    Flash point

    • 174.05 ˚C est.

  • Synonyms

    • 3-Phenylpropyl phenylacetate
    • 122-44-1
    • 3-phenylpropyl 2-phenylacetate
    • Benzeneacetic acid, 3-phenylpropyl ester
    • NSC-6688
    • EINECS 204-544-1
    • phenylpropyl phenylacetate
    • 7LGA3DUX7W
    • 3-Phenylpropyl benzeneacetate
    • 3-Phenylpropyl phenylacetate #
    • SCHEMBL3396096
    • DTXSID30153457
    • NSC6688
    • NSC 6688
    • Phenylacetic acid, 3-phenylpropyl ester
    • Acetic acid, phenyl-, 3-phenylpropyl ester
    • NS00023989

  • Applications

    3-Phenylpropyl phenylacetate (CAS 122-44-1) is primarily used as a fragrance ingredient, contributing floral-woody notes and functioning as a scent fixative to extend fragrance lifetimes in perfumery. In cosmetics and personal care, it appears as a fragrance component in products such as lotions, body mists, and hair-care formulations. It is also utilized in household products like air fresheners and cleaning formulations as a scent additive. In industrial or specialty contexts, it may serve as an intermediate in fragrance synthesis or as a raw material for related aroma compounds; use in flavor/aroma applications may be evaluated under appropriate regulatory guidance. All uses are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 94.48
    methanol 152.9
    isopropanol 38.38
    water 0.17
    ethyl acetate 217.93
    n-propanol 69.24
    acetone 309.14
    n-butanol 54.43
    acetonitrile 185.82
    DMF 526.82
    toluene 72.87
    isobutanol 39.04
    1,4-dioxane 424.51
    methyl acetate 199.99
    THF 508.27
    2-butanone 213.88
    n-pentanol 56.01
    sec-butanol 37.95
    n-hexane 4.19
    ethylene glycol 25.95
    NMP 265.18
    cyclohexane 6.58
    DMSO 770.15
    n-butyl acetate 135.09
    n-octanol 19.64
    chloroform 946.77
    n-propyl acetate 147.45
    acetic acid 162.68
    dichloromethane 1043.64
    cyclohexanone 284.6
    propylene glycol 39.57
    isopropyl acetate 110.71
    DMAc 564.19
    2-ethoxyethanol 148.62
    isopentanol 49.89
    n-heptane 4.07
    ethyl formate 116.52
    1,2-dichloroethane 817.98
    n-hexanol 52.1
    2-methoxyethanol 191.43
    isobutyl acetate 90.99
    tetrachloromethane 33.69
    n-pentyl acetate 57.57
    transcutol 815.17
    n-heptanol 23.72
    ethylbenzene 53.94
    MIBK 100.21
    2-propoxyethanol 140.63
    tert-butanol 56.48
    MTBE 71.79
    2-butoxyethanol 76.32
    propionic acid 108.56
    o-xylene 46.9
    formic acid 54.18
    diethyl ether 130.52
    m-xylene 44.68
    p-xylene 60.6
    chlorobenzene 194.18
    dimethyl carbonate 124.55
    n-octane 2.08
    formamide 138.08
    cyclopentanone 396.06
    2-pentanone 155.27
    anisole 172.12
    cyclopentyl methyl ether 131.77
    gamma-butyrolactone 440.33
    1-methoxy-2-propanol 130.36
    pyridine 354.6
    3-pentanone 150.12
    furfural 367.31
    n-dodecane 2.51
    diethylene glycol 115.23
    diisopropyl ether 26.52
    tert-amyl alcohol 44.69
    acetylacetone 273.81
    n-hexadecane 2.95
    acetophenone 154.45
    methyl propionate 178.32
    isopentyl acetate 112.38
    trichloroethylene 1107.29
    n-nonanol 22.06
    cyclohexanol 52.41
    benzyl alcohol 101.8
    2-ethylhexanol 38.44
    isooctanol 23.64
    dipropyl ether 76.37
    1,2-dichlorobenzene 198.24
    ethyl lactate 65.91
    propylene carbonate 214.98
    n-methylformamide 175.35
    2-pentanol 29.88
    n-pentane 1.78
    1-propoxy-2-propanol 94.83
    1-methoxy-2-propyl acetate 147.22
    2-(2-methoxypropoxy) propanol 111.15
    mesitylene 28.99
    ε-caprolactone 209.18
    p-cymene 29.07
    epichlorohydrin 671.42
    1,1,1-trichloroethane 294.0
    2-aminoethanol 55.98
    morpholine-4-carbaldehyde 300.03
    sulfolane 479.73
    2,2,4-trimethylpentane 3.67
    2-methyltetrahydrofuran 191.62
    n-hexyl acetate 77.1
    isooctane 2.62
    2-(2-butoxyethoxy)ethanol 154.15
    sec-butyl acetate 90.54
    tert-butyl acetate 113.63
    decalin 9.28
    glycerin 63.13
    diglyme 366.91
    acrylic acid 109.44
    isopropyl myristate 35.45
    n-butyric acid 138.71
    acetyl acetate 153.97
    di(2-ethylhexyl) phthalate 41.82
    ethyl propionate 128.75
    nitromethane 471.03
    1,2-diethoxyethane 206.72
    benzonitrile 133.82
    trioctyl phosphate 24.22
    1-bromopropane 196.56
    gamma-valerolactone 412.96
    n-decanol 18.1
    triethyl phosphate 64.77
    4-methyl-2-pentanol 26.26
    propionitrile 129.55
    vinylene carbonate 214.11
    1,1,2-trichlorotrifluoroethane 316.48
    DMS 130.0
    cumene 35.65
    2-octanol 13.85
    2-hexanone 130.24
    octyl acetate 42.48
    limonene 38.78
    1,2-dimethoxyethane 314.71
    ethyl orthosilicate 58.3
    tributyl phosphate 37.47
    diacetone alcohol 116.34
    N,N-dimethylaniline 95.52
    acrylonitrile 194.39
    aniline 101.48
    1,3-propanediol 72.96
    bromobenzene 205.67
    dibromomethane 522.84
    1,1,2,2-tetrachloroethane 896.63
    2-methyl-cyclohexyl acetate 87.67
    tetrabutyl urea 53.08
    diisobutyl methanol 27.9
    2-phenylethanol 79.61
    styrene 81.76
    dioctyl adipate 70.15
    dimethyl sulfate 212.36
    ethyl butyrate 116.45
    methyl lactate 83.57
    butyl lactate 59.07
    diethyl carbonate 93.97
    propanediol butyl ether 64.29
    triethyl orthoformate 84.66
    p-tert-butyltoluene 26.9
    methyl 4-tert-butylbenzoate 106.73
    morpholine 370.37
    tert-butylamine 30.63
    n-dodecanol 14.73
    dimethoxymethane 298.51
    ethylene carbonate 172.71
    cyrene 110.18
    2-ethoxyethyl acetate 119.59
    2-ethylhexyl acetate 87.54
    1,2,4-trichlorobenzene 216.5
    4-methylpyridine 219.34
    dibutyl ether 56.76
    2,6-dimethyl-4-heptanol 27.9
    DEF 200.07
    dimethyl isosorbide 210.15
    tetrachloroethylene 450.8
    eugenol 101.15
    triacetin 129.2
    span 80 75.59
    1,4-butanediol 34.75
    1,1-dichloroethane 403.83
    2-methyl-1-pentanol 54.84
    methyl formate 150.43
    2-methyl-1-butanol 43.38
    n-decane 3.77
    butyronitrile 110.84
    3,7-dimethyl-1-octanol 30.27
    1-chlorooctane 21.79
    1-chlorotetradecane 10.36
    n-nonane 3.11
    undecane 2.98
    tert-butylcyclohexane 7.67
    cyclooctane 2.16
    cyclopentanol 58.42
    tetrahydropyran 255.78
    tert-amyl methyl ether 58.01
    2,5,8-trioxanonane 235.99
    1-hexene 32.88
    2-isopropoxyethanol 97.08
    2,2,2-trifluoroethanol 61.49
    methyl butyrate 171.31

    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