Isopropyl 3-phenylpropionate

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    22767-95-9

    Molecular formula
    C12H16O2

    SMILES
    CC(C)OC(=O)CCC1=CC=CC=C1

  • Odor profile

    Fragrance
    Fruity 86.67%
    Sweet 80.08%
    Floral 75.45%
    Honey 58.53%
    Rose 56.04%
    Balsamic 54.24%
    Apricot 43.14%
    Cocoa 39.64%
    Apple 39.55%
    Plum 39.31%

     

    Flavor
    Sweet 82.25%
    Fruity 69.45%
    Floral 67.69%
    Rose 55.07%
    Honey 45.68%
    Bitter 44.7%
    Balsam 42.66%
    Tropical 38.65%
    Fruit 34.02%
    Chocolate 33.44%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    7.54 (neutral)

    Molecular weight
    192.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    249°C

    Flash point

    • 116.44 ˚C est.

  • Synonyms

    • isopropyl 3-phenylpropionate
    • 22767-95-9
    • 3-phenyl-propanoic acid 1-methylethyl ester
    • propan-2-yl 3-phenylpropanoate
    • NSC406208
    • Isopropyl 3-phenylpropanoate #
    • SCHEMBL3183513
    • DTXSID80324271
    • AKOS008947909
    • NSC-406208
    • 3-Phenylpropionic acid, isopropyl ester
    • 3-Phenyl-propionic acid, isopropyl ester
    • Benzenepropanoic acid 1-methylethyl ester
    • DA-33480

  • Applications

    Isopropyl 3-phenylpropionate (CAS 22767-95-9) is an ester primarily used as a fragrance ingredient in perfumery and cosmetics, functioning as an odorant in perfumes, lotions, and shampoos; it is also employed as a chemical intermediate in the synthesis of other fragrance compounds. In household products and cleaners, it can contribute a pleasant odor profile as part of fragrance formulations. It may be used as a flavor/aroma ingredient under appropriate regulatory approval in limited applications, and its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 518.71
    methanol 688.49
    isopropanol 338.49
    water 1.46
    ethyl acetate 488.88
    n-propanol 354.09
    acetone 1078.01
    n-butanol 345.57
    acetonitrile 600.69
    DMF 1567.25
    toluene 191.47
    isobutanol 269.43
    1,4-dioxane 887.97
    methyl acetate 483.87
    THF 1042.14
    2-butanone 572.91
    n-pentanol 277.73
    sec-butanol 264.95
    n-hexane 72.81
    ethylene glycol 140.99
    NMP 1145.78
    cyclohexane 50.06
    DMSO 1498.05
    n-butyl acetate 386.34
    n-octanol 116.25
    chloroform 1871.07
    n-propyl acetate 283.86
    acetic acid 780.16
    dichloromethane 1644.96
    cyclohexanone 753.37
    propylene glycol 168.56
    isopropyl acetate 317.82
    DMAc 1378.2
    2-ethoxyethanol 429.08
    isopentanol 348.51
    n-heptane 21.0
    ethyl formate 264.45
    1,2-dichloroethane 1113.85
    n-hexanol 277.97
    2-methoxyethanol 711.33
    isobutyl acetate 214.13
    tetrachloromethane 141.14
    n-pentyl acetate 186.19
    transcutol 1809.13
    n-heptanol 97.61
    ethylbenzene 133.31
    MIBK 295.55
    2-propoxyethanol 512.26
    tert-butanol 466.87
    MTBE 476.26
    2-butoxyethanol 224.31
    propionic acid 421.23
    o-xylene 132.05
    formic acid 263.6
    diethyl ether 521.86
    m-xylene 143.11
    p-xylene 171.37
    chlorobenzene 414.85
    dimethyl carbonate 253.54
    n-octane 10.1
    formamide 367.04
    cyclopentanone 899.73
    2-pentanone 459.73
    anisole 350.8
    cyclopentyl methyl ether 478.82
    gamma-butyrolactone 942.04
    1-methoxy-2-propanol 498.83
    pyridine 591.11
    3-pentanone 397.79
    furfural 730.38
    n-dodecane 10.79
    diethylene glycol 411.8
    diisopropyl ether 128.97
    tert-amyl alcohol 345.79
    acetylacetone 621.81
    n-hexadecane 12.54
    acetophenone 296.25
    methyl propionate 420.09
    isopentyl acetate 354.93
    trichloroethylene 1735.34
    n-nonanol 105.49
    cyclohexanol 285.65
    benzyl alcohol 246.41
    2-ethylhexanol 165.45
    isooctanol 86.44
    dipropyl ether 204.72
    1,2-dichlorobenzene 400.86
    ethyl lactate 147.93
    propylene carbonate 514.61
    n-methylformamide 476.12
    2-pentanol 209.59
    n-pentane 35.95
    1-propoxy-2-propanol 330.05
    1-methoxy-2-propyl acetate 388.36
    2-(2-methoxypropoxy) propanol 315.35
    mesitylene 94.91
    ε-caprolactone 597.83
    p-cymene 73.75
    epichlorohydrin 1143.85
    1,1,1-trichloroethane 742.04
    2-aminoethanol 258.17
    morpholine-4-carbaldehyde 915.52
    sulfolane 1214.24
    2,2,4-trimethylpentane 26.39
    2-methyltetrahydrofuran 692.0
    n-hexyl acetate 311.31
    isooctane 19.33
    2-(2-butoxyethoxy)ethanol 408.71
    sec-butyl acetate 211.51
    tert-butyl acetate 386.87
    decalin 44.69
    glycerin 265.1
    diglyme 728.47
    acrylic acid 403.34
    isopropyl myristate 116.42
    n-butyric acid 506.48
    acetyl acetate 384.16
    di(2-ethylhexyl) phthalate 129.81
    ethyl propionate 260.51
    nitromethane 1269.18
    1,2-diethoxyethane 474.44
    benzonitrile 328.11
    trioctyl phosphate 80.81
    1-bromopropane 503.05
    gamma-valerolactone 994.75
    n-decanol 78.86
    triethyl phosphate 132.18
    4-methyl-2-pentanol 145.63
    propionitrile 362.4
    vinylene carbonate 468.91
    1,1,2-trichlorotrifluoroethane 727.8
    DMS 342.91
    cumene 94.07
    2-octanol 68.8
    2-hexanone 324.76
    octyl acetate 146.29
    limonene 119.27
    1,2-dimethoxyethane 750.51
    ethyl orthosilicate 130.5
    tributyl phosphate 131.08
    diacetone alcohol 393.45
    N,N-dimethylaniline 224.37
    acrylonitrile 484.85
    aniline 288.98
    1,3-propanediol 322.66
    bromobenzene 450.74
    dibromomethane 1020.13
    1,1,2,2-tetrachloroethane 1539.56
    2-methyl-cyclohexyl acetate 224.15
    tetrabutyl urea 160.79
    diisobutyl methanol 93.55
    2-phenylethanol 233.66
    styrene 187.53
    dioctyl adipate 194.66
    dimethyl sulfate 462.79
    ethyl butyrate 237.96
    methyl lactate 226.59
    butyl lactate 168.78
    diethyl carbonate 187.76
    propanediol butyl ether 243.98
    triethyl orthoformate 180.65
    p-tert-butyltoluene 74.47
    methyl 4-tert-butylbenzoate 243.73
    morpholine 930.62
    tert-butylamine 286.5
    n-dodecanol 60.63
    dimethoxymethane 627.56
    ethylene carbonate 403.61
    cyrene 279.74
    2-ethoxyethyl acetate 314.14
    2-ethylhexyl acetate 274.23
    1,2,4-trichlorobenzene 470.05
    4-methylpyridine 553.38
    dibutyl ether 208.19
    2,6-dimethyl-4-heptanol 93.55
    DEF 601.14
    dimethyl isosorbide 484.35
    tetrachloroethylene 818.67
    eugenol 237.99
    triacetin 335.94
    span 80 247.86
    1,4-butanediol 149.98
    1,1-dichloroethane 894.74
    2-methyl-1-pentanol 266.0
    methyl formate 353.34
    2-methyl-1-butanol 302.01
    n-decane 17.34
    butyronitrile 388.11
    3,7-dimethyl-1-octanol 135.97
    1-chlorooctane 93.6
    1-chlorotetradecane 37.99
    n-nonane 16.41
    undecane 13.1
    tert-butylcyclohexane 43.82
    cyclooctane 16.37
    cyclopentanol 300.64
    tetrahydropyran 676.61
    tert-amyl methyl ether 330.56
    2,5,8-trioxanonane 508.73
    1-hexene 257.04
    2-isopropoxyethanol 305.55
    2,2,2-trifluoroethanol 261.36
    methyl butyrate 346.2

    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
Vassoura (Brazil) 3 Baccharis dracunculifolia DC., fam. Asteraceae (Compositae) 0.1%