1-Phenyl-2-propyl butyrate

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  • Identifiers

    CAS number
    68922-11-2

    Molecular formula
    C13H18O2

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

  • Odor profile

    Fragrance
    Floral 78.39%
    Fruity 65.77%
    Rose 57.08%
    Sweet 56.17%
    Green 53.23%
    Honey 49.2%
    Herbal 44.27%
    Spicy 41.25%
    Balsamic 38.59%
    Jasmin 37.47%

     

    Flavor
    Sweet 81.34%
    Fruity 66.84%
    Floral 64.99%
    Rose 58.06%
    Honey 46.83%
    Bitter 46.64%
    Green 42.18%
    Tropical 40.45%
    Balsam 35.04%
    Fruit 33.37%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    7.83 (neutral)

    Molecular weight
    206.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point

    • 138.00 to 140.00 °C. @ 10.00 mm Hg

    Flash point

    • 118.99 ˚C est.

    Solubility expt.

    • insoluble in water; soluble in oils, organic solvents
    • miscible at room temperature (in ethanol)

  • Synonyms

    • 1-Phenyl-2-propyl butyrate
    • alpha-Methylphenethyl butyrate
    • 68922-11-2
    • FEMA No. 3197
    • 1-PHENYLPROPAN-2-YL BUTANOATE
    • Butanoic acid, 1-methyl-2-phenylethyl ester
    • 1-Methyl-2-phenylethyl butyrate
    • 1-Methyl-2-phenylethyl butanoate
    • UNII-IG60Q569XB
    • EINECS 272-983-6
    • IG60Q569XB
    • DTXSID20867758
    • 1-PHENYL-2-PROPYL BUTANOATE
    • .ALPHA.-METHYLPHENETHYL BUTYRATE
    • .ALPHA.-METHYLPHENETHYL BUTYRATE [FHFI]
    • a-Methylphenethyl butyrate
    • SCHEMBL4223740
    • FEMA 3197
    • DTXCID00815919
    • ANJRGSHRMWLHFZ-UHFFFAOYSA-N
    • CHEBI:191459
    • (rs)-1-phenylpropan-2-yl butyrate
    • DB-201881
    • NS00061892
    • Q27280711
    • 272-983-6

  • Applications

    1-Phenyl-2-propyl butyrate (CAS 68922-11-2) is an ester primarily used as a fragrance ingredient in perfumery and cosmetics, where it functions as a scent component and can act as a fixative to help retain aroma in formulations. In personal care products it may be included in perfumes, skincare and haircare formulations to impart its characteristic aroma. In household fragrances and cleaners, it contributes a pleasant odor in air fresheners and scented detergents. It is also commonly evaluated as an intermediate or aroma constituent in the synthesis of other fragrance compounds, and its use may be considered for flavor/aroma applications, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2260.31
    methanol 3355.44
    isopropanol 1419.07
    water 0.94
    ethyl acetate 1414.14
    n-propanol 1584.81
    acetone 2582.22
    n-butanol 1440.03
    acetonitrile 2305.3
    DMF 2474.05
    toluene 584.51
    isobutanol 1159.04
    1,4-dioxane 2107.16
    methyl acetate 1079.36
    THF 2400.06
    2-butanone 1401.97
    n-pentanol 976.27
    sec-butanol 1115.53
    n-hexane 234.57
    ethylene glycol 252.02
    NMP 1769.73
    cyclohexane 312.65
    DMSO 2757.89
    n-butyl acetate 1014.1
    n-octanol 393.64
    chloroform 5029.13
    n-propyl acetate 768.52
    acetic acid 1652.56
    dichloromethane 4810.95
    cyclohexanone 2323.35
    propylene glycol 392.4
    isopropyl acetate 750.88
    DMAc 1422.42
    2-ethoxyethanol 814.42
    isopentanol 1022.2
    n-heptane 84.55
    ethyl formate 902.76
    1,2-dichloroethane 2696.99
    n-hexanol 928.63
    2-methoxyethanol 1488.42
    isobutyl acetate 472.62
    tetrachloromethane 360.61
    n-pentyl acetate 486.94
    transcutol 2999.29
    n-heptanol 287.65
    ethylbenzene 333.41
    MIBK 656.7
    2-propoxyethanol 1137.51
    tert-butanol 1229.44
    MTBE 989.77
    2-butoxyethanol 473.76
    propionic acid 1059.14
    o-xylene 298.87
    formic acid 409.15
    diethyl ether 1692.18
    m-xylene 343.79
    p-xylene 414.69
    chlorobenzene 1124.45
    dimethyl carbonate 405.95
    n-octane 38.99
    formamide 614.01
    cyclopentanone 2001.41
    2-pentanone 1326.93
    anisole 675.58
    cyclopentyl methyl ether 1105.01
    gamma-butyrolactone 2025.92
    1-methoxy-2-propanol 1021.08
    pyridine 1758.15
    3-pentanone 856.16
    furfural 1481.88
    n-dodecane 36.14
    diethylene glycol 717.31
    diisopropyl ether 313.68
    tert-amyl alcohol 869.66
    acetylacetone 1135.26
    n-hexadecane 42.76
    acetophenone 583.92
    methyl propionate 906.73
    isopentyl acetate 783.57
    trichloroethylene 4050.76
    n-nonanol 319.16
    cyclohexanol 1191.52
    benzyl alcohol 574.24
    2-ethylhexanol 430.86
    isooctanol 232.74
    dipropyl ether 591.14
    1,2-dichlorobenzene 960.68
    ethyl lactate 310.68
    propylene carbonate 1140.54
    n-methylformamide 1148.48
    2-pentanol 824.01
    n-pentane 151.27
    1-propoxy-2-propanol 748.31
    1-methoxy-2-propyl acetate 728.09
    2-(2-methoxypropoxy) propanol 515.93
    mesitylene 210.43
    ε-caprolactone 1448.32
    p-cymene 170.62
    epichlorohydrin 2348.73
    1,1,1-trichloroethane 1696.81
    2-aminoethanol 614.27
    morpholine-4-carbaldehyde 1404.3
    sulfolane 2143.55
    2,2,4-trimethylpentane 61.99
    2-methyltetrahydrofuran 1690.78
    n-hexyl acetate 770.66
    isooctane 47.78
    2-(2-butoxyethoxy)ethanol 777.14
    sec-butyl acetate 457.63
    tert-butyl acetate 695.89
    decalin 115.83
    glycerin 415.35
    diglyme 1332.06
    acrylic acid 808.99
    isopropyl myristate 275.12
    n-butyric acid 1537.68
    acetyl acetate 781.08
    di(2-ethylhexyl) phthalate 257.52
    ethyl propionate 616.04
    nitromethane 2304.27
    1,2-diethoxyethane 992.96
    benzonitrile 860.61
    trioctyl phosphate 179.5
    1-bromopropane 1574.42
    gamma-valerolactone 2062.94
    n-decanol 228.18
    triethyl phosphate 250.35
    4-methyl-2-pentanol 344.96
    propionitrile 1317.6
    vinylene carbonate 1104.73
    1,1,2-trichlorotrifluoroethane 1266.9
    DMS 578.52
    cumene 214.16
    2-octanol 219.1
    2-hexanone 895.9
    octyl acetate 374.79
    limonene 290.95
    1,2-dimethoxyethane 1599.83
    ethyl orthosilicate 236.72
    tributyl phosphate 264.25
    diacetone alcohol 657.16
    N,N-dimethylaniline 408.47
    acrylonitrile 1385.76
    aniline 790.22
    1,3-propanediol 826.97
    bromobenzene 1272.55
    dibromomethane 3153.1
    1,1,2,2-tetrachloroethane 3348.44
    2-methyl-cyclohexyl acetate 456.34
    tetrabutyl urea 334.22
    diisobutyl methanol 215.19
    2-phenylethanol 523.8
    styrene 497.08
    dioctyl adipate 408.19
    dimethyl sulfate 596.51
    ethyl butyrate 597.31
    methyl lactate 390.2
    butyl lactate 388.0
    diethyl carbonate 427.37
    propanediol butyl ether 546.77
    triethyl orthoformate 378.5
    p-tert-butyltoluene 158.73
    methyl 4-tert-butylbenzoate 446.94
    morpholine 2307.89
    tert-butylamine 780.44
    n-dodecanol 170.99
    dimethoxymethane 1276.16
    ethylene carbonate 958.33
    cyrene 452.79
    2-ethoxyethyl acetate 612.59
    2-ethylhexyl acetate 578.09
    1,2,4-trichlorobenzene 981.63
    4-methylpyridine 1589.69
    dibutyl ether 593.99
    2,6-dimethyl-4-heptanol 215.19
    DEF 1257.73
    dimethyl isosorbide 817.18
    tetrachloroethylene 1854.52
    eugenol 440.19
    triacetin 631.62
    span 80 475.0
    1,4-butanediol 387.33
    1,1-dichloroethane 2374.69
    2-methyl-1-pentanol 743.1
    methyl formate 860.83
    2-methyl-1-butanol 1005.29
    n-decane 62.06
    butyronitrile 1596.84
    3,7-dimethyl-1-octanol 350.4
    1-chlorooctane 315.18
    1-chlorotetradecane 113.24
    n-nonane 63.18
    undecane 45.74
    tert-butylcyclohexane 100.5
    cyclooctane 70.21
    cyclopentanol 1053.05
    tetrahydropyran 2286.88
    tert-amyl methyl ether 631.98
    2,5,8-trioxanonane 875.71
    1-hexene 848.35
    2-isopropoxyethanol 569.88
    2,2,2-trifluoroethanol 389.44
    methyl butyrate 934.46

    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