2-Phenyl-2-propoxyacetic acid

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  • Identifiers

    CAS number
    857558-21-5

    Molecular formula
    C11H14O3

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

  • Odor profile

    Fragrance
    Sweet 74.93%
    Fruity 55.69%
    Honey 44.22%
    Floral 41.98%
    Balsamic 41.56%
    Caramellic 34.38%
    Almond 32.67%
    Vanilla 32.55%
    Spicy 32.1%
    Powdery 30.72%

     

    Flavor
    Sweet 39.76%
    Fruity 36.41%
    Sour 26.93%
    Waxy 26.86%
    Mild 26.56%
    Odorless 25.21%
    Fatty 23.72%
    Floral 23.01%
    Oily 22.58%
    Musty 22.51%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    6.23 (neutral)

    Molecular weight
    194.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    299°C

    Flash point

    • 145.36 ˚C est.

  • Synonyms

    • 2-phenyl-2-propoxyacetic acid
    • 857558-21-5
    • SCHEMBL8084866
    • CS-0344221
    • EN300-766795

  • Applications

    2-Phenyl-2-propoxyacetic acid (CAS 857558-21-5) is primarily used as an organic synthesis intermediate. In the pharmaceutical and agrochemical sectors, it serves as a building block for the preparation of more complex APIs and agrochemicals. It can function as a chiral building block for asymmetric synthesis, supporting the production of enantioenriched intermediates. The compound is also employed to prepare numerous ester and ether derivatives, broadening its utility in medicinal chemistry and synthetic chemistry. In polymer and plastics chemistry, it may act as a precursor for specialty monomers or functionalized esters to develop polyesters or polyethers. In cosmetics and personal care formulations, it may be used as an intermediate for fragrance materials or cosmetic ingredients, subject to formulation limits. Its use is subject to local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1164.36
    methanol 2195.33
    isopropanol 589.33
    water 2.1
    ethyl acetate 177.53
    n-propanol 694.15
    acetone 427.59
    n-butanol 516.29
    acetonitrile 188.14
    DMF 1782.5
    toluene 67.54
    isobutanol 377.42
    1,4-dioxane 380.26
    methyl acetate 186.07
    THF 483.31
    2-butanone 211.88
    n-pentanol 297.08
    sec-butanol 336.64
    n-hexane 7.2
    ethylene glycol 441.0
    NMP 788.66
    cyclohexane 19.86
    DMSO 1530.24
    n-butyl acetate 172.22
    n-octanol 101.83
    chloroform 378.42
    n-propyl acetate 124.59
    acetic acid 570.24
    dichloromethane 476.93
    cyclohexanone 397.39
    propylene glycol 403.78
    isopropyl acetate 103.31
    DMAc 794.26
    2-ethoxyethanol 400.18
    isopentanol 272.5
    n-heptane 7.99
    ethyl formate 210.56
    1,2-dichloroethane 414.1
    n-hexanol 284.38
    2-methoxyethanol 949.77
    isobutyl acetate 83.2
    tetrachloromethane 28.48
    n-pentyl acetate 83.15
    transcutol 686.04
    n-heptanol 113.3
    ethylbenzene 49.88
    MIBK 124.67
    2-propoxyethanol 410.29
    tert-butanol 430.41
    MTBE 146.13
    2-butoxyethanol 198.04
    propionic acid 307.97
    o-xylene 62.66
    formic acid 356.65
    diethyl ether 133.48
    m-xylene 62.98
    p-xylene 57.12
    chlorobenzene 149.07
    dimethyl carbonate 115.91
    n-octane 5.06
    formamide 515.44
    cyclopentanone 441.08
    2-pentanone 194.16
    anisole 127.21
    cyclopentyl methyl ether 186.9
    gamma-butyrolactone 483.55
    1-methoxy-2-propanol 550.58
    pyridine 295.98
    3-pentanone 121.66
    furfural 444.04
    n-dodecane 6.46
    diethylene glycol 447.47
    diisopropyl ether 35.07
    tert-amyl alcohol 283.3
    acetylacetone 203.3
    n-hexadecane 7.17
    acetophenone 153.16
    methyl propionate 190.81
    isopentyl acetate 153.08
    trichloroethylene 646.99
    n-nonanol 85.76
    cyclohexanol 290.13
    benzyl alcohol 191.41
    2-ethylhexanol 112.79
    isooctanol 86.58
    dipropyl ether 76.81
    1,2-dichlorobenzene 150.26
    ethyl lactate 114.64
    propylene carbonate 277.59
    n-methylformamide 695.15
    2-pentanol 221.24
    n-pentane 8.66
    1-propoxy-2-propanol 238.8
    1-methoxy-2-propyl acetate 170.61
    2-(2-methoxypropoxy) propanol 162.71
    mesitylene 43.86
    ε-caprolactone 292.7
    p-cymene 42.33
    epichlorohydrin 551.05
    1,1,1-trichloroethane 148.05
    2-aminoethanol 683.79
    morpholine-4-carbaldehyde 515.52
    sulfolane 682.03
    2,2,4-trimethylpentane 9.63
    2-methyltetrahydrofuran 248.84
    n-hexyl acetate 129.74
    isooctane 7.9
    2-(2-butoxyethoxy)ethanol 246.78
    sec-butyl acetate 74.01
    tert-butyl acetate 113.34
    decalin 13.59
    glycerin 439.78
    diglyme 406.68
    acrylic acid 305.73
    isopropyl myristate 52.3
    n-butyric acid 387.24
    acetyl acetate 108.68
    di(2-ethylhexyl) phthalate 69.83
    ethyl propionate 98.65
    nitromethane 613.38
    1,2-diethoxyethane 151.76
    benzonitrile 164.1
    trioctyl phosphate 55.28
    1-bromopropane 140.77
    gamma-valerolactone 547.82
    n-decanol 65.49
    triethyl phosphate 59.22
    4-methyl-2-pentanol 94.48
    propionitrile 186.42
    vinylene carbonate 269.92
    1,1,2-trichlorotrifluoroethane 449.31
    DMS 109.73
    cumene 42.52
    2-octanol 67.39
    2-hexanone 125.7
    octyl acetate 71.9
    limonene 65.09
    1,2-dimethoxyethane 451.2
    ethyl orthosilicate 55.53
    tributyl phosphate 60.0
    diacetone alcohol 206.17
    N,N-dimethylaniline 106.07
    acrylonitrile 284.68
    aniline 164.08
    1,3-propanediol 650.34
    bromobenzene 123.26
    dibromomethane 268.34
    1,1,2,2-tetrachloroethane 528.57
    2-methyl-cyclohexyl acetate 95.2
    tetrabutyl urea 93.99
    diisobutyl methanol 63.45
    2-phenylethanol 169.63
    styrene 64.0
    dioctyl adipate 84.54
    dimethyl sulfate 203.03
    ethyl butyrate 103.06
    methyl lactate 192.26
    butyl lactate 106.06
    diethyl carbonate 75.46
    propanediol butyl ether 205.39
    triethyl orthoformate 75.03
    p-tert-butyltoluene 40.74
    methyl 4-tert-butylbenzoate 130.47
    morpholine 549.15
    tert-butylamine 206.64
    n-dodecanol 51.97
    dimethoxymethane 505.39
    ethylene carbonate 217.8
    cyrene 186.47
    2-ethoxyethyl acetate 122.07
    2-ethylhexyl acetate 105.35
    1,2,4-trichlorobenzene 170.78
    4-methylpyridine 252.95
    dibutyl ether 64.84
    2,6-dimethyl-4-heptanol 63.45
    DEF 351.66
    dimethyl isosorbide 230.98
    tetrachloroethylene 323.7
    eugenol 148.99
    triacetin 119.33
    span 80 153.04
    1,4-butanediol 266.27
    1,1-dichloroethane 240.34
    2-methyl-1-pentanol 205.18
    methyl formate 418.09
    2-methyl-1-butanol 279.08
    n-decane 8.54
    butyronitrile 203.58
    3,7-dimethyl-1-octanol 86.8
    1-chlorooctane 46.82
    1-chlorotetradecane 20.27
    n-nonane 7.63
    undecane 7.22
    tert-butylcyclohexane 12.51
    cyclooctane 6.26
    cyclopentanol 301.91
    tetrahydropyran 297.27
    tert-amyl methyl ether 117.59
    2,5,8-trioxanonane 293.23
    1-hexene 42.92
    2-isopropoxyethanol 215.78
    2,2,2-trifluoroethanol 149.23
    methyl butyrate 160.89

    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