Isopropyl Phenylacetate

Overview IFRA Request a quote

  • Identifiers

    CAS number
    4861-85-2

    Molecular formula
    C11H14O2

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

  • Odor profile

    Fragrance
    Sweet 83.4%
    Floral 80.88%
    Honey 77.82%
    Rose 66.43%
    Balsamic 51.96%
    Fruity 51.23%
    Chocolate 47.27%
    Cocoa 46.68%
    Powdery 44.52%
    Animal 34.54%

     

    Flavor
    Sweet 91.61%
    Floral 74.96%
    Honey 55.12%
    Fruity 53.53%
    Rose 51.97%
    Bitter 50.33%
    Balsam 39.94%
    Chocolate 37.43%
    Tropical 35.76%
    Cocoa 33.57%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    7.64 (neutral)

    Molecular weight
    178.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point

    • 486 to 489 °F at 760 mmHg (NTP, 1992)
    • 157.00 to 165.00 °C. @ 12.00 mm Hg

    Flash point

    • 100.0 ˚C est.
    • 203 °F (NTP, 1992)

    Solubility expt.

    • less than 1 mg/mL at 68.9 °F (NTP, 1992)
    • Insoluble in water; soluble in oils
    • Miscible at room temperature (in ethanol)

  • Synonyms

    • Isopropyl phenylacetate
    • 4861-85-2
    • Isopropyl 2-phenylacetate
    • propan-2-yl 2-phenylacetate
    • Benzeneacetic acid, 1-methylethyl ester
    • 1-Methylethyl benzeneacetate
    • Isopropyl alpha-toluate
    • FEMA No. 2956
    • Acetic acid, phenyl-, isopropyl ester
    • Benzeneacetic acid 1-methylethyl ester
    • UNII-A8L7NAJ0YO
    • A8L7NAJ0YO
    • EINECS 225-468-5
    • DTXSID1025483
    • Phenylacetic acid, isopropyl ester
    • ISOPROPYL BENZENEACETATE
    • DTXCID905483
    • ISOPROPYL PHENYLACETATE [FHFI]
    • isopropyl phenyl acetate
    • MLS002415736
    • SCHEMBL873430
    • (1-methylethyl) benzeneacetate
    • CHEMBL1449867
    • FEMA 2956
    • Isopropyl phenylacetate, >=99%
    • CHEBI:173835
    • HMS3039H13
    • Phenyl-acetic acid isopropyl ester
    • EAA86185
    • Tox21_201145
    • AKOS008947830
    • NCGC00091893-01
    • NCGC00091893-02
    • NCGC00258697-01
    • AS-75472
    • SMR001370904
    • CAS-4861-85-2
    • DB-243615
    • CS-0452831
    • NS00012768
    • F87460
    • Q27273777
    • 225-468-5

  • Applications

    Isopropyl Phenylacetate (CAS 4861-85-2) is primarily used as a fragrance ingredient in perfumery and cosmetics; it contributes fruity/floral notes and can act as a fixative in formulations. It is also employed as an odorant in household products and cleaning agents to impart pleasant scents. In industrial applications, it is often used as an intermediate in fragrance synthesis and as a processing solvent or carrier for fragrance compounds in industrial formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 679.33
    methanol 947.71
    isopropanol 450.25
    water 3.77
    ethyl acetate 257.27
    n-propanol 456.21
    acetone 541.6
    n-butanol 411.12
    acetonitrile 352.45
    DMF 1085.32
    toluene 116.33
    isobutanol 327.5
    1,4-dioxane 836.16
    methyl acetate 271.29
    THF 829.81
    2-butanone 273.13
    n-pentanol 268.45
    sec-butanol 306.04
    n-hexane 62.4
    ethylene glycol 209.83
    NMP 682.8
    cyclohexane 95.21
    DMSO 781.52
    n-butyl acetate 200.82
    n-octanol 116.22
    chloroform 1245.95
    n-propyl acetate 143.35
    acetic acid 775.26
    dichloromethane 795.45
    cyclohexanone 483.81
    propylene glycol 272.62
    isopropyl acetate 162.4
    DMAc 810.87
    2-ethoxyethanol 319.48
    isopentanol 297.98
    n-heptane 25.61
    ethyl formate 209.38
    1,2-dichloroethane 473.27
    n-hexanol 298.38
    2-methoxyethanol 682.4
    isobutyl acetate 108.6
    tetrachloromethane 79.0
    n-pentyl acetate 105.9
    transcutol 1114.63
    n-heptanol 91.99
    ethylbenzene 77.93
    MIBK 151.14
    2-propoxyethanol 459.34
    tert-butanol 481.61
    MTBE 256.94
    2-butoxyethanol 185.69
    propionic acid 366.6
    o-xylene 83.77
    formic acid 268.05
    diethyl ether 322.27
    m-xylene 86.9
    p-xylene 106.47
    chlorobenzene 230.45
    dimethyl carbonate 134.79
    n-octane 10.5
    formamide 278.47
    cyclopentanone 487.72
    2-pentanone 231.81
    anisole 202.68
    cyclopentyl methyl ether 302.2
    gamma-butyrolactone 562.94
    1-methoxy-2-propanol 454.41
    pyridine 460.01
    3-pentanone 181.8
    furfural 500.29
    n-dodecane 11.95
    diethylene glycol 400.08
    diisopropyl ether 76.0
    tert-amyl alcohol 291.03
    acetylacetone 287.11
    n-hexadecane 13.41
    acetophenone 174.62
    methyl propionate 219.61
    isopentyl acetate 183.54
    trichloroethylene 838.9
    n-nonanol 104.44
    cyclohexanol 331.19
    benzyl alcohol 193.81
    2-ethylhexanol 139.43
    isooctanol 70.8
    dipropyl ether 140.34
    1,2-dichlorobenzene 220.2
    ethyl lactate 113.43
    propylene carbonate 343.85
    n-methylformamide 367.82
    2-pentanol 211.37
    n-pentane 45.18
    1-propoxy-2-propanol 278.0
    1-methoxy-2-propyl acetate 226.2
    2-(2-methoxypropoxy) propanol 243.39
    mesitylene 59.43
    ε-caprolactone 365.08
    p-cymene 52.4
    epichlorohydrin 595.12
    1,1,1-trichloroethane 354.67
    2-aminoethanol 358.41
    morpholine-4-carbaldehyde 644.09
    sulfolane 595.11
    2,2,4-trimethylpentane 20.12
    2-methyltetrahydrofuran 468.15
    n-hexyl acetate 197.78
    isooctane 14.92
    2-(2-butoxyethoxy)ethanol 333.95
    sec-butyl acetate 103.68
    tert-butyl acetate 183.14
    decalin 35.97
    glycerin 326.62
    diglyme 511.93
    acrylic acid 339.03
    isopropyl myristate 81.9
    n-butyric acid 429.9
    acetyl acetate 213.92
    di(2-ethylhexyl) phthalate 100.09
    ethyl propionate 133.94
    nitromethane 730.62
    1,2-diethoxyethane 258.51
    benzonitrile 219.16
    trioctyl phosphate 64.57
    1-bromopropane 261.29
    gamma-valerolactone 667.54
    n-decanol 79.91
    triethyl phosphate 91.66
    4-methyl-2-pentanol 118.12
    propionitrile 251.53
    vinylene carbonate 328.01
    1,1,2-trichlorotrifluoroethane 481.83
    DMS 192.9
    cumene 60.84
    2-octanol 60.79
    2-hexanone 170.07
    octyl acetate 109.84
    limonene 83.62
    1,2-dimethoxyethane 547.93
    ethyl orthosilicate 87.33
    tributyl phosphate 90.38
    diacetone alcohol 245.8
    N,N-dimethylaniline 143.94
    acrylonitrile 290.51
    aniline 219.52
    1,3-propanediol 410.79
    bromobenzene 219.25
    dibromomethane 518.71
    1,1,2,2-tetrachloroethane 781.41
    2-methyl-cyclohexyl acetate 138.61
    tetrabutyl urea 117.74
    diisobutyl methanol 74.42
    2-phenylethanol 186.99
    styrene 105.56
    dioctyl adipate 135.86
    dimethyl sulfate 204.28
    ethyl butyrate 138.29
    methyl lactate 170.7
    butyl lactate 117.28
    diethyl carbonate 120.19
    propanediol butyl ether 225.95
    triethyl orthoformate 118.08
    p-tert-butyltoluene 53.16
    methyl 4-tert-butylbenzoate 163.8
    morpholine 845.26
    tert-butylamine 281.11
    n-dodecanol 62.52
    dimethoxymethane 445.2
    ethylene carbonate 279.8
    cyrene 201.43
    2-ethoxyethyl acetate 165.41
    2-ethylhexyl acetate 140.54
    1,2,4-trichlorobenzene 253.83
    4-methylpyridine 375.81
    dibutyl ether 137.48
    2,6-dimethyl-4-heptanol 74.42
    DEF 319.83
    dimethyl isosorbide 339.5
    tetrachloroethylene 443.69
    eugenol 177.39
    triacetin 208.12
    span 80 214.38
    1,4-butanediol 178.17
    1,1-dichloroethane 435.77
    2-methyl-1-pentanol 207.62
    methyl formate 274.04
    2-methyl-1-butanol 267.88
    n-decane 18.71
    butyronitrile 268.02
    3,7-dimethyl-1-octanol 118.85
    1-chlorooctane 76.25
    1-chlorotetradecane 34.59
    n-nonane 17.92
    undecane 14.37
    tert-butylcyclohexane 32.51
    cyclooctane 22.32
    cyclopentanol 328.59
    tetrahydropyran 606.38
    tert-amyl methyl ether 181.01
    2,5,8-trioxanonane 399.69
    1-hexene 172.93
    2-isopropoxyethanol 204.61
    2,2,2-trifluoroethanol 210.89
    methyl butyrate 185.05

    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