Propyl phenylacetate

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  • Identifiers

    CAS number
    4606-15-9

    Molecular formula
    C11H14O2

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

    Retention indicies (RI)

    • Carbowax: 1848.0

  • Odor profile

    Floral 85.32%
    Sweet 84.82%
    Honey 84.38%
    Rose 77.95%
    Balsamic 59.85%
    Fruity 49.77%
    Cocoa 45.84%
    Chocolate 44.97%
    Powdery 44.07%
    Spicy 38.27%

    Scent© AI

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    7.18 (neutral)

    Molecular weight
    178.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point

    • 240.00 °C. @ 753.00 mm Hg

    Flash point est.
    108.54 ˚C

    Solubility expt.

    • very slightly
    • Insoluble in water; soluble in oils
    • Miscible at room temperature (in ethanol)

  • Synonyms

    • Propyl phenylacetate
    • propyl 2-phenylacetate
    • 4606-15-9
    • Benzeneacetic acid, propyl ester
    • Propyl benzeneacetate
    • n-PROPYL PHENYLACETATE
    • Acetic acid, phenyl-, propyl ester
    • Phenylacetic acid propyl ester
    • Propyl alpha-toluate
    • FEMA No. 2955
    • UNII-597S2W2M87
    • NSC 6579
    • NSC-6579
    • EINECS 225-012-5
    • 597S2W2M87
    • AI3-22217
    • DTXSID9063534
    • PROPYL PHENYLACETATE [FHFI]
    • Acetic acid, phenyl-, propyl ester (8CI)
    • FEMA 2955
    • phenyl propyl acetate
    • n-Propyl-alpha-toluate
    • SCHEMBL650649
    • DTXCID9040471
    • NSC6579
    • CHEBI:173834
    • BCP32510
    • EAA60615
    • AKOS008947831
    • NS00013166
    • A12538
    • Q27261676
    • 225-012-5
    • Benzeneacetic acid, propyl ester;n-Propyl-(c) paragraph sign-toluate;2-Phenylacetic acid propyl ester

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 946.31
    methanol 1322.57
    isopropanol 532.82
    water 0.78
    ethyl acetate 475.51
    n-propanol 588.27
    acetone 1021.26
    n-butanol 545.34
    acetonitrile 647.1
    DMF 1846.07
    toluene 164.69
    isobutanol 391.27
    1,4-dioxane 963.09
    methyl acetate 465.3
    THF 812.26
    2-butanone 515.38
    n-pentanol 373.7
    sec-butanol 370.73
    n-hexane 42.42
    ethylene glycol 228.63
    NMP 742.26
    cyclohexane 55.55
    DMSO 1454.42
    n-butyl acetate 420.25
    n-octanol 162.15
    chloroform 1714.32
    n-propyl acetate 299.83
    acetic acid 868.19
    dichloromethane 1460.39
    cyclohexanone 694.89
    propylene glycol 277.84
    isopropyl acetate 274.57
    DMAc 1055.07
    2-ethoxyethanol 502.79
    isopentanol 422.33
    n-heptane 19.31
    ethyl formate 345.73
    1,2-dichloroethane 1010.1
    n-hexanol 390.82
    2-methoxyethanol 874.87
    isobutyl acetate 212.32
    tetrachloromethane 95.89
    n-pentyl acetate 177.24
    transcutol 1686.08
    n-heptanol 129.25
    ethylbenzene 135.8
    MIBK 260.69
    2-propoxyethanol 563.73
    tert-butanol 589.61
    MTBE 391.06
    2-butoxyethanol 269.13
    propionic acid 454.44
    o-xylene 115.64
    formic acid 249.65
    diethyl ether 455.21
    m-xylene 122.72
    p-xylene 167.39
    chlorobenzene 378.25
    dimethyl carbonate 200.63
    n-octane 11.97
    formamide 360.93
    cyclopentanone 731.08
    2-pentanone 437.34
    anisole 362.88
    cyclopentyl methyl ether 319.67
    gamma-butyrolactone 744.6
    1-methoxy-2-propanol 583.49
    pyridine 738.12
    3-pentanone 304.9
    furfural 703.94
    n-dodecane 14.3
    diethylene glycol 502.43
    diisopropyl ether 102.1
    tert-amyl alcohol 396.43
    acetylacetone 497.78
    n-hexadecane 16.02
    acetophenone 308.03
    methyl propionate 358.06
    isopentyl acetate 342.93
    trichloroethylene 1700.65
    n-nonanol 137.53
    cyclohexanol 338.49
    benzyl alcohol 296.96
    2-ethylhexanol 198.19
    isooctanol 111.54
    dipropyl ether 193.32
    1,2-dichlorobenzene 367.6
    ethyl lactate 171.17
    propylene carbonate 435.77
    n-methylformamide 563.16
    2-pentanol 284.82
    n-pentane 25.16
    1-propoxy-2-propanol 369.37
    1-methoxy-2-propyl acetate 345.08
    2-(2-methoxypropoxy) propanol 332.02
    mesitylene 83.48
    ε-caprolactone 494.75
    p-cymene 76.3
    epichlorohydrin 934.13
    1,1,1-trichloroethane 606.97
    2-aminoethanol 393.85
    morpholine-4-carbaldehyde 748.66
    sulfolane 831.1
    2,2,4-trimethylpentane 19.93
    2-methyltetrahydrofuran 479.82
    n-hexyl acetate 295.21
    isooctane 16.28
    2-(2-butoxyethoxy)ethanol 442.93
    sec-butyl acetate 199.29
    tert-butyl acetate 297.04
    decalin 38.5
    glycerin 347.73
    diglyme 787.89
    acrylic acid 440.06
    isopropyl myristate 117.33
    n-butyric acid 632.6
    acetyl acetate 330.02
    di(2-ethylhexyl) phthalate 126.27
    ethyl propionate 251.61
    nitromethane 1118.44
    1,2-diethoxyethane 434.18
    benzonitrile 359.4
    trioctyl phosphate 85.85
    1-bromopropane 452.53
    gamma-valerolactone 844.01
    n-decanol 105.01
    triethyl phosphate 124.32
    4-methyl-2-pentanol 155.41
    propionitrile 449.12
    vinylene carbonate 457.27
    1,1,2-trichlorotrifluoroethane 663.98
    DMS 271.57
    cumene 96.93
    2-octanol 94.9
    2-hexanone 347.15
    octyl acetate 151.75
    limonene 115.33
    1,2-dimethoxyethane 845.76
    ethyl orthosilicate 115.13
    tributyl phosphate 118.06
    diacetone alcohol 348.36
    N,N-dimethylaniline 220.59
    acrylonitrile 578.21
    aniline 295.6
    1,3-propanediol 510.21
    bromobenzene 392.41
    dibromomethane 906.85
    1,1,2,2-tetrachloroethane 1429.42
    2-methyl-cyclohexyl acetate 197.1
    tetrabutyl urea 154.95
    diisobutyl methanol 107.12
    2-phenylethanol 269.5
    styrene 214.08
    dioctyl adipate 186.67
    dimethyl sulfate 312.68
    ethyl butyrate 257.28
    methyl lactate 223.53
    butyl lactate 179.13
    diethyl carbonate 192.07
    propanediol butyl ether 299.84
    triethyl orthoformate 169.98
    p-tert-butyltoluene 72.29
    methyl 4-tert-butylbenzoate 226.45
    morpholine 1024.91
    tert-butylamine 321.64
    n-dodecanol 82.03
    dimethoxymethane 618.27
    ethylene carbonate 371.12
    cyrene 239.7
    2-ethoxyethyl acetate 275.85
    2-ethylhexyl acetate 245.21
    1,2,4-trichlorobenzene 403.08
    4-methylpyridine 601.28
    dibutyl ether 206.45
    2,6-dimethyl-4-heptanol 107.12
    DEF 555.31
    dimethyl isosorbide 403.79
    tetrachloroethylene 777.08
    eugenol 260.81
    triacetin 285.28
    span 80 252.68
    1,4-butanediol 221.26
    1,1-dichloroethane 823.12
    2-methyl-1-pentanol 316.3
    methyl formate 417.78
    2-methyl-1-butanol 359.91
    n-decane 21.49
    butyronitrile 488.42
    3,7-dimethyl-1-octanol 164.75
    1-chlorooctane 107.63
    1-chlorotetradecane 45.74
    n-nonane 19.59
    undecane 16.89
    tert-butylcyclohexane 36.3
    cyclooctane 14.36
    cyclopentanol 305.02
    tetrahydropyran 683.5
    tert-amyl methyl ether 241.86
    2,5,8-trioxanonane 554.22
    1-hexene 235.38
    2-isopropoxyethanol 324.03
    2,2,2-trifluoroethanol 211.21
    methyl butyrate 375.32

    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
Artemisia judaica (Israel) 2 Artemisia judaica L. (Bat'aran), fam. Asteraceae (Compositae) 0.15%