Phenethyl phenylacetate

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  • Identifiers

    CAS number
    102-20-5

    Molecular formula
    C16H16O2

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

    Safety labels

    Environmental Hazard
    Environmental

    Retention indicies (RI)

    • DB5: 1906.5

  • Odor profile

    Rose 88.17%
    Floral 88.08%
    Honey 84.36%
    Sweet 75.3%
    Balsamic 66.93%
    Green 55.7%
    Hyacinth 53.76%
    Waxy 43.19%
    Spicy 39.77%
    Powdery 38.75%

    Scent© AI

  • Properties

    XLogP3-AA
    3.9

    Molecular weight
    240.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • 28 °C

    Boiling point

    • 324.00 to 325.00 °C. @ 760.00 mm Hg

    Flash point est.
    165.05 ˚C

    Solubility expt.

    • Insoluble in water; soluble in oils
    • 1 mL in 4 mL 90% ethanol (in ethanol)

  • Synonyms

    • Phenethyl phenylacetate
    • 102-20-5
    • 2-Phenylethyl phenylacetate
    • Benzeneacetic acid, 2-phenylethyl ester
    • Phenylethyl phenylacetate
    • phenethyl 2-phenylacetate
    • 2-phenylethyl 2-phenylacetate
    • Phenylacetic acid, phenethyl ester
    • ACETIC ACID, PHENYL-, PHENETHYL ESTER
    • Benzylcarbinyl alpha-toluate
    • Phenethyl alpha-toluate
    • Benzylcarbinyl phenylacetate
    • 2-Phenylethyl alpha-toluate
    • 2-Phenylethyl benzeneacetate
    • FEMA No. 2866
    • NSC 6676
    • AI3-20106
    • .beta.-Phenylethyl phenylacetate
    • Phenethyl .alpha.-toluate
    • EINECS 203-013-1
    • UNII-5J5OJ7GH15
    • beta-Phenylethyl phenylacetate
    • Benzylcarbinyl .alpha.-toluate
    • 2-Phenylethyl .alpha.-toluate
    • BRN 2214383
    • 5J5OJ7GH15
    • DTXSID0044494
    • NSC-6676
    • Phenylacetic Acid 2-Phenylethyl Ester
    • Phenylacetic acid, 2-phenylethyl ester
    • Benzyl carbinyl phenylacetate
    • DTXCID8024494
    • FEMA 2866
    • EC 203-013-1
    • 3-09-00-02183 (Beilstein Handbook Reference)
    • PHENETHYL PHENYLACETATE [FCC]
    • PHENETHYL PHENYLACETATE [FHFI]
    • alpha -toluate
    • Phenethyl alpha -toluate
    • Phenethyl phenylacetic acid
    • WLN: R2OV1R
    • 2-Phenylethyl alpha -toluate
    • Benzylcarbinyl alpha -toluate
    • SCHEMBL245747
    • beta -phenylethyl phenylacetate
    • CHEMBL3183441
    • NSC6676
    • CHEBI:173735
    • 2-Phenylethyl 2-phenylacetic acid
    • Tox21_300689
    • AKOS015915025
    • FP55040
    • NCGC00248140-01
    • NCGC00254597-01
    • AC-10231
    • AS-64043
    • CAS-102-20-5
    • Phenethyl phenylacetate, >=98%, FCC, FG
    • NS00003525
    • P0126
    • A50727
    • Q27262386
    • 203-013-1

  • Applications

    Phenethyl phenylacetate (CAS 102-20-5) is a fragrant ester with a characteristic honey-rose note, widely applied in perfumery to impart warm sweetness to fine fragrances, soaps, shampoos, deodorants and scented candles; in food technology it functions as a flavouring agent for chewing gum, chocolate, wine, fruit beverages and baked goods thanks to good thermal stability and prolonged taste retention; the compound is also used as a fixing material that stabilises volatile ingredients, as a tobacco aroma adjunct, an insect attractant in research, an intermediate for pharmaceuticals, and a pleasant-smelling solvent in inks, resins and natural cosmetics because of its low toxicity and relative biodegradability.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 70.69
    methanol 106.09
    isopropanol 29.4
    water 0.18
    ethyl acetate 171.0
    n-propanol 51.78
    acetone 161.66
    n-butanol 37.23
    acetonitrile 143.88
    DMF 331.93
    toluene 54.86
    isobutanol 27.17
    1,4-dioxane 390.65
    methyl acetate 159.06
    THF 403.49
    2-butanone 149.65
    n-pentanol 39.46
    sec-butanol 29.37
    n-hexane 2.83
    ethylene glycol 21.77
    NMP 183.86
    cyclohexane 5.54
    DMSO 555.47
    n-butyl acetate 102.47
    n-octanol 14.08
    chloroform 709.23
    n-propyl acetate 106.35
    acetic acid 129.82
    dichloromethane 727.04
    cyclohexanone 202.5
    propylene glycol 36.44
    isopropyl acetate 80.08
    DMAc 388.89
    2-ethoxyethanol 110.64
    isopentanol 32.57
    n-heptane 3.82
    ethyl formate 87.95
    1,2-dichloroethane 574.35
    n-hexanol 38.28
    2-methoxyethanol 154.09
    isobutyl acetate 63.83
    tetrachloromethane 21.13
    n-pentyl acetate 38.01
    transcutol 697.09
    n-heptanol 17.32
    ethylbenzene 40.8
    MIBK 68.25
    2-propoxyethanol 110.92
    tert-butanol 40.7
    MTBE 44.47
    2-butoxyethanol 57.28
    propionic acid 87.17
    o-xylene 34.88
    formic acid 46.57
    diethyl ether 93.74
    m-xylene 32.8
    p-xylene 46.4
    chlorobenzene 141.14
    dimethyl carbonate 94.62
    n-octane 1.64
    formamide 121.91
    cyclopentanone 281.48
    2-pentanone 98.85
    anisole 139.06
    cyclopentyl methyl ether 94.4
    gamma-butyrolactone 337.28
    1-methoxy-2-propanol 109.34
    pyridine 302.33
    3-pentanone 106.01
    furfural 290.43
    n-dodecane 2.03
    diethylene glycol 93.02
    diisopropyl ether 18.7
    tert-amyl alcohol 32.38
    acetylacetone 193.79
    n-hexadecane 2.34
    acetophenone 123.02
    methyl propionate 135.63
    isopentyl acetate 84.92
    trichloroethylene 822.56
    n-nonanol 16.49
    cyclohexanol 39.22
    benzyl alcohol 81.08
    2-ethylhexanol 29.84
    isooctanol 17.09
    dipropyl ether 62.26
    1,2-dichlorobenzene 146.11
    ethyl lactate 52.93
    propylene carbonate 172.3
    n-methylformamide 123.56
    2-pentanol 20.72
    n-pentane 1.35
    1-propoxy-2-propanol 76.99
    1-methoxy-2-propyl acetate 123.99
    2-(2-methoxypropoxy) propanol 97.43
    mesitylene 21.49
    ε-caprolactone 158.32
    p-cymene 24.09
    epichlorohydrin 501.97
    1,1,1-trichloroethane 193.35
    2-aminoethanol 47.6
    morpholine-4-carbaldehyde 236.92
    sulfolane 356.45
    2,2,4-trimethylpentane 2.44
    2-methyltetrahydrofuran 153.29
    n-hexyl acetate 51.86
    isooctane 1.76
    2-(2-butoxyethoxy)ethanol 130.86
    sec-butyl acetate 65.56
    tert-butyl acetate 82.53
    decalin 6.99
    glycerin 55.9
    diglyme 309.95
    acrylic acid 91.15
    isopropyl myristate 28.56
    n-butyric acid 103.47
    acetyl acetate 121.38
    di(2-ethylhexyl) phthalate 33.44
    ethyl propionate 101.14
    nitromethane 362.07
    1,2-diethoxyethane 167.69
    benzonitrile 104.0
    trioctyl phosphate 18.96
    1-bromopropane 135.26
    gamma-valerolactone 310.25
    n-decanol 13.72
    triethyl phosphate 55.13
    4-methyl-2-pentanol 18.68
    propionitrile 102.54
    vinylene carbonate 170.2
    1,1,2-trichlorotrifluoroethane 246.62
    DMS 104.3
    cumene 26.81
    2-octanol 9.47
    2-hexanone 89.21
    octyl acetate 32.75
    limonene 31.28
    1,2-dimethoxyethane 253.71
    ethyl orthosilicate 48.45
    tributyl phosphate 29.67
    diacetone alcohol 88.81
    N,N-dimethylaniline 77.88
    acrylonitrile 155.96
    aniline 77.38
    1,3-propanediol 59.59
    bromobenzene 144.6
    dibromomethane 366.51
    1,1,2,2-tetrachloroethane 664.14
    2-methyl-cyclohexyl acetate 70.82
    tetrabutyl urea 42.29
    diisobutyl methanol 22.27
    2-phenylethanol 64.55
    styrene 61.64
    dioctyl adipate 59.4
    dimethyl sulfate 158.18
    ethyl butyrate 94.46
    methyl lactate 68.62
    butyl lactate 43.17
    diethyl carbonate 79.48
    propanediol butyl ether 48.85
    triethyl orthoformate 69.83
    p-tert-butyltoluene 21.88
    methyl 4-tert-butylbenzoate 86.72
    morpholine 321.98
    tert-butylamine 21.3
    n-dodecanol 11.62
    dimethoxymethane 223.15
    ethylene carbonate 136.96
    cyrene 93.92
    2-ethoxyethyl acetate 87.76
    2-ethylhexyl acetate 67.44
    1,2,4-trichlorobenzene 158.48
    4-methylpyridine 167.33
    dibutyl ether 43.29
    2,6-dimethyl-4-heptanol 22.27
    DEF 136.07
    dimethyl isosorbide 190.13
    tetrachloroethylene 318.93
    eugenol 81.64
    triacetin 102.95
    span 80 63.28
    1,4-butanediol 25.82
    1,1-dichloroethane 265.86
    2-methyl-1-pentanol 39.55
    methyl formate 108.01
    2-methyl-1-butanol 29.63
    n-decane 2.87
    butyronitrile 77.24
    3,7-dimethyl-1-octanol 23.97
    1-chlorooctane 15.63
    1-chlorotetradecane 8.22
    n-nonane 2.31
    undecane 2.35
    tert-butylcyclohexane 5.77
    cyclooctane 1.75
    cyclopentanol 43.73
    tetrahydropyran 207.99
    tert-amyl methyl ether 38.61
    2,5,8-trioxanonane 215.6
    1-hexene 22.1
    2-isopropoxyethanol 71.42
    2,2,2-trifluoroethanol 51.16
    methyl butyrate 128.99

    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

Botanical

Name CAS Botanical Proportion
Kewda (India) Pandanus fascicularis Lam., var. fascilarris, fam. Pandanaceae 0.05%
Lecythis usitata var. paraensis flower Lecythis usitata Miers. var. paraensis (Ducke) R. Kunth. fam. Lecythidacea 0.1%