Phenethyl Benzoate

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  • Identifiers

    CAS number
    94-47-3

    Molecular formula
    C15H14O2

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

    Safety labels

    Environmental Hazard
    Environmental

    Retention indicies (RI)

    • DB5: 1841.0
    • Carbowax: 2720.0

  • Odor profile

    Balsamic 81.21%
    Floral 74.49%
    Rose 71.54%
    Honey 58.15%
    Sweet 55.7%
    Green 50.72%
    Hyacinth 44.24%
    Herbal 43.7%
    Spicy 42.46%
    Fruity 39.56%

    Scent© AI

  • Properties

    XLogP3-AA
    4.0

    Molecular weight
    226.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point

    • 189.00 °C. @ 12.00 mm Hg

    Flash point est.
    158.71 ˚C

  • Synonyms

    • Phenethyl benzoate
    • 2-Phenylethyl benzoate
    • 94-47-3
    • Phenylethyl benzoate
    • Benzoic acid, 2-phenylethyl ester
    • Benzylcarbinyl benzoate
    • Phenethylbenzoate
    • Phenethyl alcohol, benzoate
    • BENZOIC ACID, PHENETHYL ESTER
    • Benzyl carbinyl benzoate
    • FEMA No. 2860
    • .beta.-Phenethyl benzoate
    • .beta.-Phenylethyl benzoate
    • 2-Fenylethylester kyseliny benzoove
    • phenylethylbenzoate
    • Benzoic acid phenethyl ester
    • EINECS 202-336-5
    • NSC 24096
    • BRN 2052132
    • DTXSID9047590
    • FINSOLV SUN
    • AI3-01813
    • beta-Phenethyl benzoate
    • 2-Fenylethylester kyseliny benzoove [Czech]
    • beta-Phenylethyl benzoate
    • NSC-24096
    • 0C143929GK
    • X-TEND 226
    • DTXCID7027590
    • benzoic acid 2-phenylethyl ester
    • PHENETHYL BENZOATE [FHFI]
    • CHEBI:156233
    • 4-09-00-00308 (Beilstein Handbook Reference)
    • PHENYLETHYL ALCOHOL, BENZOATE
    • UNII-0C143929GK
    • Benzoic acid,2-phenylethyl ester
    • WLN: RVO2R
    • B-PHENYLETHYL BENZOATE
    • 2-Phenylethyl benzoate, 9CI
    • SCHEMBL168823
    • MEGxp0_000422
    • CHEMBL2252208
    • FEMA 2860
    • PHENETHYL BENZOATE [INCI]
    • Phenethyl benzoate, >=99%, FG
    • NSC24096
    • Tox21_302622
    • MFCD00020681
    • AKOS003446898
    • CAS-94-47-3
    • NCGC00256633-01
    • AC-18661
    • BS-42460
    • NS00013110
    • P2893
    • F88270
    • Q27236591
    • 202-336-5

  • Applications

    Phenethyl benzoate (CAS 94-47-3) is an aromatic ester with a soft rose-honey scent widely employed as a fragrance ingredient, fixative and skin-conditioning emollient in fine perfumes, scented soaps, color cosmetics, body lotions, shampoos, conditioners and deodorants; it also serves as a carrier solvent that prolongs UV filters in sunscreens, reduces greasiness, enhances glide and gloss in lipsticks, masks active-ingredient odors in topical pharmaceuticals, helps stabilize resin and varnish formulations, acts as a mild plasticizer for certain polymers, synergizes insect-repellent blends, and is investigated as an oil-soluble drug vehicle thanks to its high dermal safety and good biodegradability.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 107.94
    methanol 152.01
    isopropanol 55.09
    water 0.21
    ethyl acetate 394.27
    n-propanol 86.76
    acetone 411.16
    n-butanol 83.45
    acetonitrile 368.69
    DMF 721.22
    toluene 159.35
    isobutanol 61.97
    1,4-dioxane 490.63
    methyl acetate 366.12
    THF 557.03
    2-butanone 411.86
    n-pentanol 72.92
    sec-butanol 70.13
    n-hexane 11.75
    ethylene glycol 19.75
    NMP 368.96
    cyclohexane 18.4
    DMSO 615.09
    n-butyl acetate 250.37
    n-octanol 42.49
    chloroform 1304.02
    n-propyl acetate 266.45
    acetic acid 231.78
    dichloromethane 1567.54
    cyclohexanone 533.17
    propylene glycol 31.02
    isopropyl acetate 201.75
    DMAc 645.46
    2-ethoxyethanol 161.45
    isopentanol 87.99
    n-heptane 10.13
    ethyl formate 192.4
    1,2-dichloroethane 1350.77
    n-hexanol 76.79
    2-methoxyethanol 242.37
    isobutyl acetate 155.26
    tetrachloromethane 48.16
    n-pentyl acetate 119.66
    transcutol 1251.15
    n-heptanol 42.98
    ethylbenzene 111.61
    MIBK 192.22
    2-propoxyethanol 174.92
    tert-butanol 86.97
    MTBE 132.37
    2-butoxyethanol 117.24
    propionic acid 173.38
    o-xylene 91.23
    formic acid 66.96
    diethyl ether 266.74
    m-xylene 91.39
    p-xylene 118.16
    chlorobenzene 376.78
    dimethyl carbonate 191.19
    n-octane 5.53
    formamide 231.75
    cyclopentanone 621.52
    2-pentanone 319.8
    anisole 289.18
    cyclopentyl methyl ether 203.33
    gamma-butyrolactone 721.34
    1-methoxy-2-propanol 170.12
    pyridine 658.34
    3-pentanone 284.83
    furfural 599.49
    n-dodecane 5.6
    diethylene glycol 115.25
    diisopropyl ether 58.87
    tert-amyl alcohol 87.83
    acetylacetone 407.12
    n-hexadecane 6.66
    acetophenone 274.04
    methyl propionate 306.39
    isopentyl acetate 207.95
    trichloroethylene 2022.5
    n-nonanol 44.46
    cyclohexanol 92.95
    benzyl alcohol 150.14
    2-ethylhexanol 62.77
    isooctanol 44.11
    dipropyl ether 122.05
    1,2-dichlorobenzene 355.53
    ethyl lactate 93.9
    propylene carbonate 354.19
    n-methylformamide 310.12
    2-pentanol 59.85
    n-pentane 6.26
    1-propoxy-2-propanol 133.28
    1-methoxy-2-propyl acetate 229.04
    2-(2-methoxypropoxy) propanol 162.65
    mesitylene 58.47
    ε-caprolactone 401.48
    p-cymene 50.82
    epichlorohydrin 1054.89
    1,1,1-trichloroethane 520.55
    2-aminoethanol 54.4
    morpholine-4-carbaldehyde 416.42
    sulfolane 663.11
    2,2,4-trimethylpentane 7.68
    2-methyltetrahydrofuran 298.77
    n-hexyl acetate 163.85
    isooctane 6.55
    2-(2-butoxyethoxy)ethanol 234.43
    sec-butyl acetate 171.96
    tert-butyl acetate 197.85
    decalin 18.6
    glycerin 52.86
    diglyme 583.12
    acrylic acid 171.93
    isopropyl myristate 68.1
    n-butyric acid 243.06
    acetyl acetate 253.89
    di(2-ethylhexyl) phthalate 59.03
    ethyl propionate 233.07
    nitromethane 772.13
    1,2-diethoxyethane 354.87
    benzonitrile 261.21
    trioctyl phosphate 38.36
    1-bromopropane 375.01
    gamma-valerolactone 631.08
    n-decanol 34.48
    triethyl phosphate 95.62
    4-methyl-2-pentanol 49.2
    propionitrile 278.01
    vinylene carbonate 378.71
    1,1,2-trichlorotrifluoroethane 410.74
    DMS 216.92
    cumene 63.98
    2-octanol 31.15
    2-hexanone 237.7
    octyl acetate 80.86
    limonene 66.52
    1,2-dimethoxyethane 431.4
    ethyl orthosilicate 85.55
    tributyl phosphate 59.86
    diacetone alcohol 187.14
    N,N-dimethylaniline 141.61
    acrylonitrile 443.49
    aniline 178.73
    1,3-propanediol 87.2
    bromobenzene 413.82
    dibromomethane 829.44
    1,1,2,2-tetrachloroethane 1421.97
    2-methyl-cyclohexyl acetate 137.51
    tetrabutyl urea 80.39
    diisobutyl methanol 46.95
    2-phenylethanol 125.6
    styrene 173.26
    dioctyl adipate 113.91
    dimethyl sulfate 283.47
    ethyl butyrate 206.78
    methyl lactate 114.91
    butyl lactate 98.15
    diethyl carbonate 155.55
    propanediol butyl ether 98.76
    triethyl orthoformate 129.97
    p-tert-butyltoluene 45.22
    methyl 4-tert-butylbenzoate 164.99
    morpholine 447.99
    tert-butylamine 53.09
    n-dodecanol 27.39
    dimethoxymethane 404.6
    ethylene carbonate 282.94
    cyrene 144.13
    2-ethoxyethyl acetate 209.83
    2-ethylhexyl acetate 161.22
    1,2,4-trichlorobenzene 364.35
    4-methylpyridine 457.13
    dibutyl ether 120.21
    2,6-dimethyl-4-heptanol 46.95
    DEF 384.84
    dimethyl isosorbide 300.84
    tetrachloroethylene 700.32
    eugenol 158.65
    triacetin 209.13
    span 80 110.76
    1,4-butanediol 35.03
    1,1-dichloroethane 731.85
    2-methyl-1-pentanol 83.79
    methyl formate 237.39
    2-methyl-1-butanol 76.83
    n-decane 8.53
    butyronitrile 232.34
    3,7-dimethyl-1-octanol 57.16
    1-chlorooctane 50.41
    1-chlorotetradecane 21.15
    n-nonane 7.54
    undecane 6.7
    tert-butylcyclohexane 15.75
    cyclooctane 6.24
    cyclopentanol 84.93
    tetrahydropyran 381.1
    tert-amyl methyl ether 110.39
    2,5,8-trioxanonane 348.47
    1-hexene 74.07
    2-isopropoxyethanol 126.3
    2,2,2-trifluoroethanol 82.5
    methyl butyrate 321.41

    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
Fissitigma shangtzeense, flower extract Fissitigma shangtzeense Tsiang et P.T. Li, fam. Annonaceae 0.21%
Narcissus tazetta absolute 2 8023-75-4 Narcissus tazetta L., fam. Amaryllidaceae 0.1%
Rose (Bulgaria) 2 8007-01-0 Rosa damascena Mill., fam. Rosaceae 0.1%
Cinnamon leaf (Sri Lanka) 8007-80-5 Cinnamomum zeylanicum Blume (C. verum L. Presl), fam. Lauraceae 0.01%
Cassia, bark (China) 2 8007-80-5 Cinnamomum cassia Blume, fam. Lauraceae 0.07%
Hyacinth, living flower headspace 1a Hyacinthus orientalis L., fam. Liliaceae 0.8%
Hyacinth, picked flower headspace 1b Hyacinthus orientalis L., fam. Liliaceae 0.47%
Ylang Ylang (China) 2b 8006-81-3 Cananga odorata (Lamk.) Hook. f. et Thomson forma genuina, fam. Annonaceae 1.23%
Daphne tangutica flower concrete (China) Daphne tangutica Maxim., fam. Thymelaeaceae 5.72%
Aerangis brachycarpa flower headspace Aerangis brachycarpa Rchb. f., fam. Orchidaceae 0.05%
Wiedemannia orientalis Wiedemannia orientalis Fisch. et Mey., fam. Lamiaceae (Labiatae) 1.34%
Cinnamon leaf (India) 1a 8007-80-5 Cinnamomum zeylanicum Blume (C. verum L. Presl), fam. Lauraceae 0.01%
Cinnamon leaf (India) 1b 8007-80-5 Cinnamomum zeylanicum Blume (C. verum L. Presl), fam. Lauraceae 0.08%
Indian curry leaf tree (flower) Murraya koenigii Spreng., fam. Rutaceae 2.1%
Rosa odorata (China) Rosa odorata Sweet, fam. Rosaceae 0.1%
Kewda (India) Pandanus fascicularis Lam., var. fascilarris, fam. Pandanaceae 0.2%
Desmos goezeanus leaf (Australia) Desmos goezeanus (F. Muell.) L.W. Jessup, fam. Annonaceae 0.35%
Desmos wardianus leaf (Australia) Desmos wardianus (F.M. Bailey) L.W. Jessup, fam. Annonaceae 0.1%