Ethyl phenylacetate

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  • Identifiers

    CAS number
    101-97-3

    Molecular formula
    C10H12O2

    SMILES
    CCOC(=O)CC1=CC=CC=C1

    Retention indicies (RI)

    • DB5: 1244.0
    • Carbowax: 1774.0

  • Odor profile

    Floral 88.23%
    Sweet 88.09%
    Honey 83.12%
    Rose 76.2%
    Balsamic 59.27%
    Fruity 58.54%
    Powdery 46.07%
    Cocoa 45.83%
    Chocolate 43.82%
    Spicy 40.69%

    Scent© AI

    Odor threshold>

    • Detection: 650 ppb

  • Properties

    XLogP3-AA
    2.3

    Molecular weight
    164.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Melting point expt.

    • -29.4 °C

    Boiling point

    • 228 °C
    • 227.00 to 229.00 °C. @ 760.00 mm Hg

    Flash point est.
    98.72 ˚C

    Flash point expt.

    • 210 °F (99 °F)

    Solubility expt.

    • In water, 1,478 mg/L at 25 °C
    • Soluble in water
    • Very soluble in ethyl ether, ethanol
    • Soluble in fixed oils; insol in glycerin, propylene glycol
    • Soluble in 8 parts of 60% alcohol
    • Insoluble in water glyceryl, propylene glycol; soluble in oils
    • 1 mL in 3 mL 70% ethanol (in ethanol)

  • Synonyms

    • ETHYL PHENYLACETATE
    • 101-97-3
    • ethyl 2-phenylacetate
    • Benzeneacetic acid, ethyl ester
    • Ethyl phenacetate
    • Phenylacetic acid ethyl ester
    • Ethyl 2-phenylethanoate
    • Ethyl benzeneacetate
    • Ethyl phenylethanoate
    • Phenylacetic acid, ethyl ester
    • Ethyl alpha-toluate
    • Acetic acid, phenyl-, ethyl ester
    • FEMA No. 2452
    • alpha-Toluic acid, ethyl ester
    • Ethyl .alpha.-toluate
    • NSC 406259
    • UNII-V6CNZ04D8O
    • EINECS 202-993-8
    • V6CNZ04D8O
    • Phenyl-acetic acid ethyl ester
    • BRN 0509140
    • DTXSID6044353
    • AI3-00654
    • NSC-8894
    • NSC-406259
    • Phenyl-acetic acid, ethyl ester
    • DTXCID4024353
    • HSDB 8382
    • .alpha.-Toluic acid, ethyl ester
    • EC 202-993-8
    • 4-09-00-01618 (Beilstein Handbook Reference)
    • PHENYL-ACETIC ACID,ETHYL ESTER
    • WLN: 2OV1R
    • EPhA ester
    • MFCD00009178
    • Ethyl alpha -toluate
    • ethyl-2-phenylacetate
    • ETHYLPHENYLACETATE
    • ethyl alpha-phenylacetate
    • SCHEMBL112999
    • 2-Phenylacetic acid ethyl ester
    • alpha -toluic acid, ethyl ester
    • CHEMBL3183476
    • ETHYL PHENYLACETATE [MI]
    • FEMA 2452
    • ETHYL PHENYLACETATE [FCC]
    • NSC8894
    • CHEBI:180411
    • ETHYL PHENYLACETATE [FHFI]
    • ETHYL .ALPHA.-PHENYLACETATE
    • Tox21_300810
    • NSC406259
    • AKOS000120516
    • CS-W016087
    • FP54923
    • HY-W015371
    • Ethyl phenylacetate, analytical standard
    • Ethyl phenylacetate, >=98%, FCC, FG
    • Ethyl phenylacetate, natural, 98%, FG
    • NCGC00248178-01
    • NCGC00254714-01
    • CAS-101-97-3
    • PD158318
    • DB-002721
    • Ethyl phenylacetate, ReagentPlus(R), 99%
    • NS00005956
    • P0122
    • D77783
    • Ethyl phenylacetate, Vetec(TM) reagent grade, 97.5%
    • Q27291591
    • F0001-0055
    • Flavor and Extract Manufacturers' Association No. 2452
    • InChI=1/C10H12O2/c1-2-12-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H
    • 2-(3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)propanoic acid
    • 202-993-8

  • Applications

    Ethyl phenylacetate (CAS 101-97-3) is a sweet, honey-like fruity ester widely employed in the fragrance industry to impart warm honey, rose, strawberry and plum notes to perfumes, soaps, detergents and scented candles; in food technology it serves as a potent flavor ingredient for candies, beverages, baked goods, jams and sauces because of its high aroma persistence at trace levels; in pharmaceutical and agrochemical fields the compound functions as an intermediate for the semi-synthesis of antibiotics, insect pheromone attractants and phenethylamine derivatives; it is also utilized as a specialty solvent for alkyd resins, nitrocellulose lacquers and plasticizers, enhancing gloss, stability and scent retention of finished products.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 628.59
    methanol 859.87
    isopropanol 378.46
    water 1.69
    ethyl acetate 253.72
    n-propanol 411.85
    acetone 446.24
    n-butanol 343.35
    acetonitrile 422.4
    DMF 1136.35
    toluene 119.08
    isobutanol 265.5
    1,4-dioxane 853.63
    methyl acetate 263.57
    THF 582.73
    2-butanone 247.04
    n-pentanol 231.15
    sec-butanol 263.0
    n-hexane 26.87
    ethylene glycol 201.97
    NMP 553.66
    cyclohexane 55.1
    DMSO 1012.48
    n-butyl acetate 178.31
    n-octanol 91.97
    chloroform 1243.71
    n-propyl acetate 140.21
    acetic acid 611.09
    dichloromethane 981.0
    cyclohexanone 429.26
    propylene glycol 222.1
    isopropyl acetate 131.68
    DMAc 700.27
    2-ethoxyethanol 330.66
    isopentanol 234.06
    n-heptane 14.31
    ethyl formate 189.56
    1,2-dichloroethane 561.79
    n-hexanol 210.02
    2-methoxyethanol 658.77
    isobutyl acetate 98.88
    tetrachloromethane 67.91
    n-pentyl acetate 87.74
    transcutol 1112.47
    n-heptanol 70.68
    ethylbenzene 78.88
    MIBK 122.28
    2-propoxyethanol 338.5
    tert-butanol 392.21
    MTBE 203.54
    2-butoxyethanol 158.02
    propionic acid 335.49
    o-xylene 80.12
    formic acid 221.98
    diethyl ether 271.99
    m-xylene 79.17
    p-xylene 100.36
    chlorobenzene 237.87
    dimethyl carbonate 124.3
    n-octane 7.2
    formamide 309.39
    cyclopentanone 437.49
    2-pentanone 192.26
    anisole 221.0
    cyclopentyl methyl ether 212.32
    gamma-butyrolactone 513.96
    1-methoxy-2-propanol 392.02
    pyridine 570.23
    3-pentanone 158.94
    furfural 484.85
    n-dodecane 8.98
    diethylene glycol 331.15
    diisopropyl ether 55.88
    tert-amyl alcohol 247.27
    acetylacetone 250.56
    n-hexadecane 9.98
    acetophenone 180.0
    methyl propionate 214.37
    isopentyl acetate 157.83
    trichloroethylene 978.66
    n-nonanol 81.16
    cyclohexanol 260.98
    benzyl alcohol 195.76
    2-ethylhexanol 104.89
    isooctanol 57.38
    dipropyl ether 110.27
    1,2-dichlorobenzene 223.22
    ethyl lactate 102.31
    propylene carbonate 277.67
    n-methylformamide 403.4
    2-pentanol 169.32
    n-pentane 20.35
    1-propoxy-2-propanol 204.29
    1-methoxy-2-propyl acetate 188.67
    2-(2-methoxypropoxy) propanol 209.7
    mesitylene 51.82
    ε-caprolactone 314.32
    p-cymene 46.17
    epichlorohydrin 589.34
    1,1,1-trichloroethane 356.92
    2-aminoethanol 346.96
    morpholine-4-carbaldehyde 557.26
    sulfolane 575.96
    2,2,4-trimethylpentane 12.51
    2-methyltetrahydrofuran 344.24
    n-hexyl acetate 156.36
    isooctane 9.43
    2-(2-butoxyethoxy)ethanol 284.73
    sec-butyl acetate 94.75
    tert-butyl acetate 150.31
    decalin 25.53
    glycerin 296.04
    diglyme 503.71
    acrylic acid 320.34
    isopropyl myristate 68.64
    n-butyric acid 375.3
    acetyl acetate 193.93
    di(2-ethylhexyl) phthalate 78.06
    ethyl propionate 131.41
    nitromethane 749.92
    1,2-diethoxyethane 249.7
    benzonitrile 220.69
    trioctyl phosphate 51.03
    1-bromopropane 266.52
    gamma-valerolactone 564.21
    n-decanol 61.85
    triethyl phosphate 83.0
    4-methyl-2-pentanol 87.43
    propionitrile 295.3
    vinylene carbonate 297.51
    1,1,2-trichlorotrifluoroethane 443.83
    DMS 173.67
    cumene 56.19
    2-octanol 48.97
    2-hexanone 152.98
    octyl acetate 86.83
    limonene 69.36
    1,2-dimethoxyethane 516.96
    ethyl orthosilicate 76.13
    tributyl phosphate 71.19
    diacetone alcohol 202.59
    N,N-dimethylaniline 138.19
    acrylonitrile 390.6
    aniline 224.0
    1,3-propanediol 374.74
    bromobenzene 242.9
    dibromomethane 607.43
    1,1,2,2-tetrachloroethane 829.55
    2-methyl-cyclohexyl acetate 117.38
    tetrabutyl urea 95.37
    diisobutyl methanol 60.49
    2-phenylethanol 157.65
    styrene 124.21
    dioctyl adipate 113.9
    dimethyl sulfate 208.06
    ethyl butyrate 135.52
    methyl lactate 150.37
    butyl lactate 96.86
    diethyl carbonate 116.29
    propanediol butyl ether 174.7
    triethyl orthoformate 102.55
    p-tert-butyltoluene 45.18
    methyl 4-tert-butylbenzoate 147.03
    morpholine 831.47
    tert-butylamine 217.29
    n-dodecanol 48.58
    dimethoxymethane 414.96
    ethylene carbonate 238.18
    cyrene 174.14
    2-ethoxyethyl acetate 145.3
    2-ethylhexyl acetate 119.64
    1,2,4-trichlorobenzene 252.22
    4-methylpyridine 404.24
    dibutyl ether 115.03
    2,6-dimethyl-4-heptanol 60.49
    DEF 317.43
    dimethyl isosorbide 272.11
    tetrachloroethylene 475.2
    eugenol 164.57
    triacetin 171.87
    span 80 162.86
    1,4-butanediol 152.19
    1,1-dichloroethane 473.51
    2-methyl-1-pentanol 171.22
    methyl formate 278.21
    2-methyl-1-butanol 216.74
    n-decane 13.22
    butyronitrile 269.06
    3,7-dimethyl-1-octanol 91.76
    1-chlorooctane 61.66
    1-chlorotetradecane 27.55
    n-nonane 12.18
    undecane 10.46
    tert-butylcyclohexane 22.53
    cyclooctane 12.2
    cyclopentanol 251.09
    tetrahydropyran 525.83
    tert-amyl methyl ether 139.52
    2,5,8-trioxanonane 383.9
    1-hexene 119.62
    2-isopropoxyethanol 194.88
    2,2,2-trifluoroethanol 161.22
    methyl butyrate 187.32

    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
Genet absolute 1 8023-80-1 Spartium junceum L., fam. Leguminosae (Papilionaceae) 0.05%
Etrog, leaf Citrus medica L., cultivar ethrog Engl., fam. Rutaceae 0.07%
Orange leaf, sweet (Israel) 3 Citrus sinensis (L.) Osbeck, cultivar Valencia late, fam. Rutaceae 0.09%
Orange leaf, sweet (Israel) 1 Citrus sinensis (L.) Osbeck, cultivar Jaffa (Shamouti), fam. Rutaceae 0.08%
Orange leaf, sweet (Israel) 2 Citrus sinensis (L.) Osbeck, cultivar Ruby (Blood orange), fam. Rutaceae 0.11%
Hedychium coronarium flower (Japan) Hedychium coronarium Koenig, fam. Zingiberaceae 0.01%
Artemisia judaica (Israel) 1 Artemisia judaica L. (Bat'aran), fam. Asteraceae (Compositae) 0.35%
Artemisia judaica (Egypt) 1 Artemisia judaica L. (Bat'aran), fam. Asteraceae (Compositae) 0.36%
Artemisia judaica (Egypt) 2 Artemisia judaica L. (Bat'aran), fam. Asteraceae (Compositae) 0.32%
Mandarin leaf (Petitgrain mandarin.) (Israel) 1 Citrus reticulata Blanco, cultivar Balady, fam. Rutaceae 0.06%
Mandarin leaf (Petitgrain mandarin.) (Israel) 4 Citrus reticulata Blanco, cultivar Maya, fam. Rutaceae 0.02%
Mandarin leaf (Petitgrain mandarin.) (Israel) 7 Citrus reticulata Blanco, cultivar Nectarine, fam. Rutaceae 0.06%
Artemisia judaica (Israel) 2 Artemisia judaica L. (Bat'aran), fam. Asteraceae (Compositae) 0.15%
Genet absolute 2 8023-80-1 Spartium junceum L., fam. Leguminosae (Papilionaceae) 0.01%
Genet headspace 2 8023-80-1 Spartium junceum L., fam. Leguminosae (Papilionaceae) 0.03%
Elaeagnus angustifolia flower absolute (China) Elaeagnus angustifolia L., fam. Elaeagnaceae 0.24%
Jasmine rose absolute (India) Gardenia jasminoides Ellis, fam. Rubiaceae 1.04%