Methyl phenylacetate

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  • Identifiers

    CAS number
    101-41-7

    Molecular formula
    C9H10O2

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

    Retention indicies (RI)

    • DB5: 1176.5
    • Carbowax: 1747.5

  • Odor profile

    Floral 86.6%
    Sweet 85.12%
    Honey 78.68%
    Fruity 76.34%
    Rose 66.53%
    Balsamic 52.19%
    Powdery 43.79%
    Waxy 41.52%
    Spicy 41.45%
    Hyacinth 37.4%

    Scent© AI

    Odor threshold

    • Detection: 25 ppb

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    6.92 (neutral)

    Molecular weight
    150.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point

    • 215 °C
    • 215.00 to 217.00 °C. @ 760.00 mm Hg

    Flash point est.
    93.64 ˚C

    Solubility expt.

    • Soluble in most organic solvents; 1:6 in 60% alcohol; insoluble in water, glycerin and propylene glycol.
    • Insoluble in water, glyceryl, propylene glycol; soluble in oils
    • 1 mL in 6 mL 60% ethanol (in ethanol)

  • Synonyms

    • METHYL PHENYLACETATE
    • 101-41-7
    • Methyl 2-phenylacetate
    • Benzeneacetic acid, methyl ester
    • Methyl benzeneacetate
    • Phenylacetic Acid Methyl Ester
    • Methyl alpha-toluate
    • Methyl phenylethanoate
    • Methyl benzeneethanoate
    • Phenylacetic acid, methyl ester
    • Acetic acid, phenyl-, methyl ester
    • FEMA No. 2733
    • EINECS 202-940-9
    • UNII-D4PDC41X96
    • NSC 401667
    • D4PDC41X96
    • DTXSID1044352
    • AI3-01971
    • NSC-9405
    • NSC-401667
    • Phenyl-acetic acid methyl ester
    • DTXCID9024352
    • HSDB 8384
    • EC 202-940-9
    • Methyl .alpha.-toluate
    • WLN: 1OV1R
    • Methyl 2-phenyl acetate
    • METHYLPHENYLACETATE
    • Mephaneine
    • methyl a-toluate
    • methy phenylacetate
    • methyl benzylformate
    • Methyl-2-phenylacetate
    • SCHEMBL4675
    • CHEMBL3189123
    • 2-Phenylacetic acid methyl ester
    • FEMA 2733
    • Methyl ester of Phenylacetic acid
    • NSC9405
    • CHEBI:167404
    • METHYL PHENYLACETATE [FCC]
    • METHYL PHENYLACETATE [FHFI]
    • alpha-phenylacetic acid methyl ester
    • Tox21_300792
    • BBL010506
    • MFCD00008453
    • NSC401667
    • STL146152
    • AKOS000119976
    • CS-W018528
    • FM14516
    • Methyl phenylacetate, analytical standard
    • NCGC00248170-01
    • NCGC00254696-01
    • CAS-101-41-7
    • HY-76063
    • Methyl phenylacetate, >=98%, FCC, FG
    • PD157967
    • PHENYLACETIC ACID METHYL ESTER [MI]
    • NS00001353
    • P0125
    • D77850
    • Methyl phenylacetate, ReagentPlus(R), >=99%
    • Q390681
    • Methyl phenylacetate, Vetec(TM) reagent grade, 98%
    • Flavor and Extract Manufacturers' Association No. 2733
    • InChI=1/C9H10O2/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H
    • 202-940-9

  • Applications

    Methyl phenylacetate (CAS 101-41-7) is a sweet, honey- and jasmine-scented ester widely employed in the fragrance industry to impart smooth, warm floral notes to fine perfumes, soaps, shampoos, deodorants and scented candles; in the flavor sector it serves as a flavoring agent for candies, baked goods, carbonated drinks, liqueurs and dairy products by recreating apricot, strawberry and honey nuances; in pharmaceuticals and veterinary medicine it functions as an intermediate in the manufacture of penicillin G, various benzyl derivatives and other phenylacetyl-containing actives; in agriculture it is a precursor for insect pheromones (e.g., drosophila lure) used in environmentally friendly pest control strategies; moreover, thanks to good organic solvency, it appears in printing inks, alkyd resins and plasticizers and remains a valuable building block for organic synthesis because its ester and aromatic moieties can be readily transformed, making it a versatile raw material across multiple innovative industries.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 510.44
    methanol 545.86
    isopropanol 403.76
    water 7.08
    ethyl acetate 260.17
    n-propanol 380.0
    acetone 294.87
    n-butanol 263.31
    acetonitrile 438.39
    DMF 909.77
    toluene 96.96
    isobutanol 254.61
    1,4-dioxane 706.71
    methyl acetate 350.26
    THF 314.38
    2-butanone 253.85
    n-pentanol 164.87
    sec-butanol 300.34
    n-hexane 8.01
    ethylene glycol 248.15
    NMP 331.28
    cyclohexane 16.73
    DMSO 578.31
    n-butyl acetate 92.33
    n-octanol 72.78
    chloroform 909.24
    n-propyl acetate 112.45
    acetic acid 417.11
    dichloromethane 707.04
    cyclohexanone 264.37
    propylene glycol 327.53
    isopropyl acetate 101.26
    DMAc 588.57
    2-ethoxyethanol 307.79
    isopentanol 176.42
    n-heptane 8.37
    ethyl formate 198.43
    1,2-dichloroethane 347.79
    n-hexanol 133.84
    2-methoxyethanol 619.72
    isobutyl acetate 68.92
    tetrachloromethane 58.36
    n-pentyl acetate 55.14
    transcutol 622.91
    n-heptanol 64.73
    ethylbenzene 65.92
    MIBK 94.62
    2-propoxyethanol 239.08
    tert-butanol 396.32
    MTBE 162.85
    2-butoxyethanol 137.21
    propionic acid 343.87
    o-xylene 78.47
    formic acid 216.05
    diethyl ether 166.92
    m-xylene 67.66
    p-xylene 84.31
    chlorobenzene 145.04
    dimethyl carbonate 125.46
    n-octane 4.98
    formamide 383.5
    cyclopentanone 282.57
    2-pentanone 150.49
    anisole 195.1
    cyclopentyl methyl ether 126.93
    gamma-butyrolactone 362.97
    1-methoxy-2-propanol 379.83
    pyridine 426.94
    3-pentanone 130.72
    furfural 393.4
    n-dodecane 6.38
    diethylene glycol 274.5
    diisopropyl ether 34.29
    tert-amyl alcohol 270.28
    acetylacetone 179.99
    n-hexadecane 7.04
    acetophenone 149.28
    methyl propionate 225.86
    isopentyl acetate 82.39
    trichloroethylene 713.52
    n-nonanol 64.11
    cyclohexanol 193.52
    benzyl alcohol 170.16
    2-ethylhexanol 73.27
    isooctanol 52.51
    dipropyl ether 68.4
    1,2-dichlorobenzene 135.64
    ethyl lactate 95.33
    propylene carbonate 206.87
    n-methylformamide 448.18
    2-pentanol 155.78
    n-pentane 7.38
    1-propoxy-2-propanol 147.5
    1-methoxy-2-propyl acetate 121.85
    2-(2-methoxypropoxy) propanol 146.37
    mesitylene 40.53
    ε-caprolactone 218.59
    p-cymene 35.91
    epichlorohydrin 439.05
    1,1,1-trichloroethane 275.11
    2-aminoethanol 411.69
    morpholine-4-carbaldehyde 461.42
    sulfolane 351.94
    2,2,4-trimethylpentane 8.08
    2-methyltetrahydrofuran 230.96
    n-hexyl acetate 95.12
    isooctane 5.89
    2-(2-butoxyethoxy)ethanol 199.89
    sec-butyl acetate 75.78
    tert-butyl acetate 107.49
    decalin 13.67
    glycerin 358.66
    diglyme 355.81
    acrylic acid 319.84
    isopropyl myristate 45.18
    n-butyric acid 307.82
    acetyl acetate 148.79
    di(2-ethylhexyl) phthalate 51.24
    ethyl propionate 118.0
    nitromethane 645.69
    1,2-diethoxyethane 132.15
    benzonitrile 167.85
    trioctyl phosphate 36.44
    1-bromopropane 159.92
    gamma-valerolactone 425.66
    n-decanol 50.59
    triethyl phosphate 57.0
    4-methyl-2-pentanol 73.52
    propionitrile 305.59
    vinylene carbonate 239.36
    1,1,2-trichlorotrifluoroethane 373.35
    DMS 114.3
    cumene 47.2
    2-octanol 42.19
    2-hexanone 104.14
    octyl acetate 58.84
    limonene 47.96
    1,2-dimethoxyethane 396.64
    ethyl orthosilicate 53.02
    tributyl phosphate 43.22
    diacetone alcohol 181.73
    N,N-dimethylaniline 124.52
    acrylonitrile 409.34
    aniline 201.17
    1,3-propanediol 398.07
    bromobenzene 135.27
    dibromomethane 395.0
    1,1,2,2-tetrachloroethane 551.48
    2-methyl-cyclohexyl acetate 76.73
    tetrabutyl urea 60.82
    diisobutyl methanol 45.41
    2-phenylethanol 115.05
    styrene 89.77
    dioctyl adipate 72.2
    dimethyl sulfate 193.48
    ethyl butyrate 92.52
    methyl lactate 161.68
    butyl lactate 66.34
    diethyl carbonate 80.62
    propanediol butyl ether 143.78
    triethyl orthoformate 67.45
    p-tert-butyltoluene 34.64
    methyl 4-tert-butylbenzoate 120.94
    morpholine 703.21
    tert-butylamine 193.58
    n-dodecanol 40.45
    dimethoxymethane 315.07
    ethylene carbonate 181.09
    cyrene 144.8
    2-ethoxyethyl acetate 97.61
    2-ethylhexyl acetate 62.65
    1,2,4-trichlorobenzene 166.62
    4-methylpyridine 302.7
    dibutyl ether 62.52
    2,6-dimethyl-4-heptanol 45.41
    DEF 247.61
    dimethyl isosorbide 189.12
    tetrachloroethylene 316.86
    eugenol 130.34
    triacetin 123.39
    span 80 117.6
    1,4-butanediol 156.25
    1,1-dichloroethane 388.6
    2-methyl-1-pentanol 126.36
    methyl formate 315.83
    2-methyl-1-butanol 191.25
    n-decane 8.99
    butyronitrile 223.74
    3,7-dimethyl-1-octanol 67.48
    1-chlorooctane 39.63
    1-chlorotetradecane 18.51
    n-nonane 8.05
    undecane 7.41
    tert-butylcyclohexane 13.62
    cyclooctane 5.17
    cyclopentanol 197.27
    tetrahydropyran 340.51
    tert-amyl methyl ether 112.63
    2,5,8-trioxanonane 268.49
    1-hexene 48.28
    2-isopropoxyethanol 184.44
    2,2,2-trifluoroethanol 166.33
    methyl butyrate 152.63

    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
Coronilla emerus headspace Coronilla emerus L., fam. Leguminosae 0.4%
Hedychium coronarium flower (Japan) Hedychium coronarium Koenig, fam. Zingiberaceae 0.01%
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%
Aerangis brachycarpa flower headspace Aerangis brachycarpa Rchb. f., fam. Orchidaceae 2.0%
Dendrobium beckleri flower headspace Dendrobium beckleri Sw., fam. Orchidaceae 9.5%
Honeysuckle, japanese Lonicera japonica L., fam. Caprifoliaceae 0.2%
Jasmine rose absolute (India) Gardenia jasminoides Ellis, fam. Rubiaceae 1.47%
Tulip sylvestre (headspace) Tulipa sylvestris L., fam. Liliaceae 0.04%
Tulip sylvestre headspace cv. "Generaal de Wet" Tulipa sylvestris L. cultivar "Generaal de Wet", fam. Liliaceae 1.01%
Eschweilera coriacea flower Eschweilera coriacea (A.P.DC.) Mori, fam. Lecythidaceae 0.4%
Chicory root, roasted 1b 68650-43-1 Cichorium intybus L., fam. Asteraceae (Compositae) 0.06%