Isoamyl phenylacetate

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  • Identifiers

    CAS number
    102-19-2

    Molecular formula
    C13H18O2

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

    Retention indicies (RI)

    • Carbowax: 2003.5

  • Odor profile

    Sweet 86.43%
    Floral 75.54%
    Fruity 74.58%
    Honey 73.62%
    Rose 69.99%
    Balsamic 58.48%
    Cocoa 49.34%
    Chocolate 47.79%
    Waxy 39.31%
    Powdery 38.62%

    Scent© AI

  • Properties

    XLogP3-AA
    3.6

    Molecular weight
    206.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point

    • 268.00 °C. @ 760.00 mm Hg

    Flash point est.
    114.77 ˚C

    Solubility expt.

    • Insoluble in water; soluble in oils
    • 1 mL in 1 mL 95% ethanol (in ethanol)

  • Synonyms

    • Isoamyl phenylacetate
    • 102-19-2
    • Isopentyl phenylacetate
    • Benzeneacetic acid, 3-methylbutyl ester
    • Isopentyl 2-phenylacetate
    • 3-Methylbutyl phenylacetate
    • Phenylacetic acid isoamyl ester
    • 3-methylbutyl 2-phenylacetate
    • Isoamyl alpha-toluate
    • Phenylacetic acid, isopentyl ester
    • Isopentylphenylacetate
    • FEMA No. 2081
    • ACETIC ACID, PHENYL-, ISOPENTYL ESTER
    • 3-Methylbutyl benzeneacetate
    • isoamyl phenyl acetate
    • NSC 60582
    • UNII-E5RHQ50DDC
    • E5RHQ50DDC
    • EINECS 203-012-6
    • BRN 1951778
    • Isopentyl alcohol, phenylacetate
    • iso-Amyl phenylacetate
    • Phenylacetic acid isopentyl ester
    • AI3-36555
    • NSC-60582
    • DTXSID2044501
    • FEMA 2081
    • ISOAMYL PHENYLACETATE [FHFI]
    • ISOAMYL PHENYL ACETATE [FCC]
    • Phenylacetic acid, 3-methylbutyl ester
    • MFCD00026517
    • SCHEMBL996081
    • WLN: 1Y12OV1R
    • 3-Methylbutyl phenylacetic acid
    • DTXCID0024501
    • CHEBI:191542
    • 3-Methylbutyl 2-phenylacetic acid
    • NSC60582
    • phenylacetic acid 3-methylbutyl ester
    • AKOS015890643
    • FP55055
    • AS-75676
    • NS00012663
    • P0123
    • D91902
    • Q27276901

  • Applications

    Isoamyl phenylacetate (CAS 102-19-2) is a sweet, fruity ester often described as having an apple-and-honey scent, and this profile underpins its broad use: in flavor and fragrance industries it enriches candies, chewing gum, beverages, liqueurs, and fermented dairy products; in cosmetics and perfumery it acts as a fixative and modifier that prolongs floral-fruity notes while masking unwanted solvent, wax, or surfactant odors; pharmaceutical formulators employ it as a taste-masking excipient for syrups and chewable tablets; tobacco and air-freshener blends adopt it to build a warm, neutral middle layer that harmonizes the overall aroma; additionally, it serves as an intermediate in organic synthesis, particularly for preparing higher molecular weight esters and lubricant additives, thanks to its convenient esterification/transesterification behavior and favorable toxicological profile.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1256.14
    methanol 1166.97
    isopropanol 756.92
    water 0.39
    ethyl acetate 859.58
    n-propanol 793.77
    acetone 1104.36
    n-butanol 662.59
    acetonitrile 906.34
    DMF 1110.02
    toluene 231.34
    isobutanol 501.59
    1,4-dioxane 1283.98
    methyl acetate 651.45
    THF 1377.01
    2-butanone 785.72
    n-pentanol 408.94
    sec-butanol 527.51
    n-hexane 44.82
    ethylene glycol 138.7
    NMP 663.47
    cyclohexane 86.32
    DMSO 1249.19
    n-butyl acetate 570.81
    n-octanol 144.36
    chloroform 2292.0
    n-propyl acetate 420.54
    acetic acid 767.62
    dichloromethane 2037.82
    cyclohexanone 1006.88
    propylene glycol 323.68
    isopropyl acetate 415.16
    DMAc 805.7
    2-ethoxyethanol 500.05
    isopentanol 476.49
    n-heptane 25.96
    ethyl formate 417.95
    1,2-dichloroethane 1307.2
    n-hexanol 466.15
    2-methoxyethanol 988.52
    isobutyl acetate 264.12
    tetrachloromethane 119.47
    n-pentyl acetate 205.77
    transcutol 2138.84
    n-heptanol 135.51
    ethylbenzene 155.23
    MIBK 321.58
    2-propoxyethanol 711.99
    tert-butanol 659.99
    MTBE 446.05
    2-butoxyethanol 299.32
    propionic acid 528.6
    o-xylene 146.89
    formic acid 188.07
    diethyl ether 586.7
    m-xylene 165.79
    p-xylene 210.79
    chlorobenzene 474.26
    dimethyl carbonate 210.37
    n-octane 11.46
    formamide 349.1
    cyclopentanone 1028.24
    2-pentanone 606.87
    anisole 398.19
    cyclopentyl methyl ether 486.01
    gamma-butyrolactone 1053.9
    1-methoxy-2-propanol 782.54
    pyridine 908.84
    3-pentanone 430.35
    furfural 842.59
    n-dodecane 12.15
    diethylene glycol 499.48
    diisopropyl ether 133.77
    tert-amyl alcohol 438.5
    acetylacetone 685.94
    n-hexadecane 14.02
    acetophenone 347.22
    methyl propionate 534.15
    isopentyl acetate 457.89
    trichloroethylene 2196.72
    n-nonanol 130.05
    cyclohexanol 483.39
    benzyl alcohol 315.73
    2-ethylhexanol 230.27
    isooctanol 117.97
    dipropyl ether 272.3
    1,2-dichlorobenzene 444.82
    ethyl lactate 195.9
    propylene carbonate 598.6
    n-methylformamide 481.52
    2-pentanol 366.79
    n-pentane 30.6
    1-propoxy-2-propanol 489.91
    1-methoxy-2-propyl acetate 490.9
    2-(2-methoxypropoxy) propanol 382.24
    mesitylene 105.18
    ε-caprolactone 751.67
    p-cymene 99.28
    epichlorohydrin 1442.51
    1,1,1-trichloroethane 862.66
    2-aminoethanol 398.08
    morpholine-4-carbaldehyde 793.57
    sulfolane 1001.77
    2,2,4-trimethylpentane 21.18
    2-methyltetrahydrofuran 896.49
    n-hexyl acetate 323.07
    isooctane 18.15
    2-(2-butoxyethoxy)ethanol 541.82
    sec-butyl acetate 276.6
    tert-butyl acetate 389.58
    decalin 43.34
    glycerin 296.88
    diglyme 979.88
    acrylic acid 388.84
    isopropyl myristate 139.74
    n-butyric acid 812.89
    acetyl acetate 452.76
    di(2-ethylhexyl) phthalate 146.37
    ethyl propionate 369.88
    nitromethane 1223.26
    1,2-diethoxyethane 559.03
    benzonitrile 427.41
    trioctyl phosphate 94.83
    1-bromopropane 573.51
    gamma-valerolactone 1165.89
    n-decanol 100.41
    triethyl phosphate 151.11
    4-methyl-2-pentanol 190.31
    propionitrile 566.04
    vinylene carbonate 531.99
    1,1,2-trichlorotrifluoroethane 778.04
    DMS 318.81
    cumene 109.77
    2-octanol 89.21
    2-hexanone 422.07
    octyl acetate 173.35
    limonene 149.67
    1,2-dimethoxyethane 878.04
    ethyl orthosilicate 139.61
    tributyl phosphate 138.39
    diacetone alcohol 469.14
    N,N-dimethylaniline 226.78
    acrylonitrile 637.22
    aniline 361.15
    1,3-propanediol 558.42
    bromobenzene 488.74
    dibromomethane 1213.28
    1,1,2,2-tetrachloroethane 1915.11
    2-methyl-cyclohexyl acetate 269.72
    tetrabutyl urea 169.16
    diisobutyl methanol 126.12
    2-phenylethanol 316.06
    styrene 207.14
    dioctyl adipate 236.02
    dimethyl sulfate 291.03
    ethyl butyrate 368.41
    methyl lactate 275.81
    butyl lactate 210.33
    diethyl carbonate 261.11
    propanediol butyl ether 320.44
    triethyl orthoformate 230.09
    p-tert-butyltoluene 93.64
    methyl 4-tert-butylbenzoate 273.03
    morpholine 1553.73
    tert-butylamine 354.86
    n-dodecanol 80.48
    dimethoxymethane 628.94
    ethylene carbonate 471.19
    cyrene 285.05
    2-ethoxyethyl acetate 349.93
    2-ethylhexyl acetate 329.27
    1,2,4-trichlorobenzene 505.45
    4-methylpyridine 754.96
    dibutyl ether 218.78
    2,6-dimethyl-4-heptanol 126.12
    DEF 554.66
    dimethyl isosorbide 559.75
    tetrachloroethylene 922.28
    eugenol 282.71
    triacetin 332.53
    span 80 326.26
    1,4-butanediol 192.44
    1,1-dichloroethane 1148.39
    2-methyl-1-pentanol 315.48
    methyl formate 349.83
    2-methyl-1-butanol 405.02
    n-decane 18.49
    butyronitrile 615.78
    3,7-dimethyl-1-octanol 173.9
    1-chlorooctane 103.79
    1-chlorotetradecane 47.17
    n-nonane 17.2
    undecane 14.54
    tert-butylcyclohexane 37.94
    cyclooctane 20.7
    cyclopentanol 473.52
    tetrahydropyran 1157.34
    tert-amyl methyl ether 270.42
    2,5,8-trioxanonane 666.47
    1-hexene 232.92
    2-isopropoxyethanol 335.41
    2,2,2-trifluoroethanol 178.72
    methyl butyrate 516.09

    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
Eucalyptus diversicolor (Uruguay) Eucalyptus diversicolor F. Muell., fam. Myrtaceae 0.5%
Artemisia afra Willd. (Kenia) Artemisia afra Willd., fam. Asteraceae (Compositae) 0.24%