1-Phenylpropyl butyrate

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  • Identifiers

    CAS number
    10031-86-4

    Molecular formula
    C13H18O2

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

  • Odor profile

    Fragrance
    Fruity 93.34%
    Floral 72.91%
    Sweet 71.66%
    Balsamic 45.04%
    Rose 44.25%
    Apricot 43.63%
    Berry 42.38%
    Plum 41.59%
    Apple 39.99%
    Tropical 37.7%

     

    Flavor
    Fruity 70.09%
    Sweet 58.42%
    Floral 53.07%
    Green 50.28%
    Rose 44.13%
    Balsam 40.19%
    Tropical 36.56%
    Pineapple 33.11%
    Berry 32.9%
    Honey 31.7%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    7.42 (neutral)

    Molecular weight
    206.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point

    • 282.00 °C. @ 760.00 mm Hg

    Flash point

    • 119.44 ˚C est.

    Solubility expt.

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

  • Synonyms

    • 1-Phenylpropyl butyrate
    • 1-Phenylpropyl butanoate
    • 10031-86-4
    • Butanoic acid, 1-phenylpropyl ester
    • Ethyl phenyl carbinyl butyrate
    • alpha-Ethylbenzyl butyrate
    • alpha-Phenylpropyl butyrate
    • 1-Phenyl-1-propyl butyrate
    • FEMA No. 2424
    • Butyric acid, alpha-ethylbenzyl ester
    • UNII-059AL5405N
    • EINECS 233-094-9
    • 059AL5405N
    • Butyric acid, .alpha.-ethylbenzyl ester
    • DTXSID30864192
    • .ALPHA.-ETHYLBENZYL BUTYRATE
    • .ALPHA.-PHENYLPROPYL BUTYRATE
    • .ALPHA.-ETHYLBENZYL BUTYRATE [FHFI]
    • 1-Phenylpropylbutyrate
    • a-Ethylbenzyl butyrate
    • SCHEMBL3505279
    • FEMA 2424
    • DTXCID70812738
    • SNUDRKNHOSAKGS-UHFFFAOYSA-N
    • DB-326082
    • NS00047303
    • Q27236098
    • 233-094-9

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3919.14
    methanol 5488.47
    isopropanol 2780.93
    water 1.76
    ethyl acetate 3174.92
    n-propanol 3035.48
    acetone 5731.17
    n-butanol 2982.9
    acetonitrile 4934.16
    DMF 6469.12
    toluene 1400.21
    isobutanol 2515.21
    1,4-dioxane 3903.25
    methyl acetate 2530.82
    THF 3650.15
    2-butanone 3330.28
    n-pentanol 1955.56
    sec-butanol 2348.21
    n-hexane 435.63
    ethylene glycol 435.43
    NMP 3778.27
    cyclohexane 658.27
    DMSO 4209.14
    n-butyl acetate 2721.07
    n-octanol 927.27
    chloroform 10355.57
    n-propyl acetate 1963.27
    acetic acid 3015.95
    dichloromethane 9902.52
    cyclohexanone 4948.88
    propylene glycol 559.92
    isopropyl acetate 1773.21
    DMAc 3734.0
    2-ethoxyethanol 1713.09
    isopentanol 2244.75
    n-heptane 170.96
    ethyl formate 2363.93
    1,2-dichloroethane 6635.87
    n-hexanol 1861.91
    2-methoxyethanol 2775.28
    isobutyl acetate 1148.62
    tetrachloromethane 994.49
    n-pentyl acetate 1338.14
    transcutol 4258.77
    n-heptanol 708.93
    ethylbenzene 879.59
    MIBK 1423.01
    2-propoxyethanol 2105.45
    tert-butanol 2340.0
    MTBE 2385.34
    2-butoxyethanol 1086.44
    propionic acid 2042.14
    o-xylene 720.82
    formic acid 716.25
    diethyl ether 3061.34
    m-xylene 765.08
    p-xylene 1116.01
    chlorobenzene 2833.79
    dimethyl carbonate 974.76
    n-octane 101.59
    formamide 1321.72
    cyclopentanone 4078.06
    2-pentanone 3006.92
    anisole 1674.21
    cyclopentyl methyl ether 1876.74
    gamma-butyrolactone 4207.54
    1-methoxy-2-propanol 1808.55
    pyridine 4541.96
    3-pentanone 1988.03
    furfural 3341.41
    n-dodecane 88.07
    diethylene glycol 1173.87
    diisopropyl ether 668.56
    tert-amyl alcohol 2004.9
    acetylacetone 2431.73
    n-hexadecane 102.14
    acetophenone 1515.59
    methyl propionate 2069.0
    isopentyl acetate 2020.59
    trichloroethylene 10043.0
    n-nonanol 742.67
    cyclohexanol 2282.09
    benzyl alcohol 1314.08
    2-ethylhexanol 947.68
    isooctanol 587.11
    dipropyl ether 1138.79
    1,2-dichlorobenzene 2236.07
    ethyl lactate 655.41
    propylene carbonate 2441.31
    n-methylformamide 2906.57
    2-pentanol 1804.37
    n-pentane 311.02
    1-propoxy-2-propanol 1388.47
    1-methoxy-2-propyl acetate 1395.83
    2-(2-methoxypropoxy) propanol 845.72
    mesitylene 460.35
    ε-caprolactone 3205.45
    p-cymene 386.6
    epichlorohydrin 5029.26
    1,1,1-trichloroethane 4176.34
    2-aminoethanol 1019.87
    morpholine-4-carbaldehyde 2817.21
    sulfolane 3765.99
    2,2,4-trimethylpentane 133.77
    2-methyltetrahydrofuran 2952.69
    n-hexyl acetate 1850.41
    isooctane 105.03
    2-(2-butoxyethoxy)ethanol 1271.81
    sec-butyl acetate 1167.69
    tert-butyl acetate 1432.96
    decalin 268.45
    glycerin 616.08
    diglyme 2472.71
    acrylic acid 1762.83
    isopropyl myristate 599.68
    n-butyric acid 3359.99
    acetyl acetate 1669.52
    di(2-ethylhexyl) phthalate 468.25
    ethyl propionate 1546.7
    nitromethane 4761.46
    1,2-diethoxyethane 1987.87
    benzonitrile 2338.8
    trioctyl phosphate 372.78
    1-bromopropane 3508.92
    gamma-valerolactone 4162.65
    n-decanol 514.85
    triethyl phosphate 494.92
    4-methyl-2-pentanol 760.94
    propionitrile 3448.05
    vinylene carbonate 2459.28
    1,1,2-trichlorotrifluoroethane 2547.34
    DMS 1180.14
    cumene 506.42
    2-octanol 588.67
    2-hexanone 2064.4
    octyl acetate 821.31
    limonene 624.93
    1,2-dimethoxyethane 3484.01
    ethyl orthosilicate 474.68
    tributyl phosphate 513.13
    diacetone alcohol 1243.22
    N,N-dimethylaniline 931.46
    acrylonitrile 3533.35
    aniline 1748.46
    1,3-propanediol 1633.26
    bromobenzene 3183.84
    dibromomethane 6374.19
    1,1,2,2-tetrachloroethane 8001.11
    2-methyl-cyclohexyl acetate 871.67
    tetrabutyl urea 659.61
    diisobutyl methanol 454.56
    2-phenylethanol 1135.11
    styrene 1373.12
    dioctyl adipate 767.61
    dimethyl sulfate 1203.41
    ethyl butyrate 1448.18
    methyl lactate 737.52
    butyl lactate 879.32
    diethyl carbonate 964.96
    propanediol butyl ether 998.47
    triethyl orthoformate 810.92
    p-tert-butyltoluene 354.18
    methyl 4-tert-butylbenzoate 893.93
    morpholine 4424.81
    tert-butylamine 1630.93
    n-dodecanol 375.03
    dimethoxymethane 2670.57
    ethylene carbonate 2224.14
    cyrene 734.69
    2-ethoxyethyl acetate 1432.91
    2-ethylhexyl acetate 1481.1
    1,2,4-trichlorobenzene 2156.68
    4-methylpyridine 4425.5
    dibutyl ether 1309.32
    2,6-dimethyl-4-heptanol 454.56
    DEF 3362.05
    dimethyl isosorbide 1276.75
    tetrachloroethylene 4556.14
    eugenol 936.23
    triacetin 1120.68
    span 80 803.89
    1,4-butanediol 746.73
    1,1-dichloroethane 6025.26
    2-methyl-1-pentanol 1598.62
    methyl formate 2210.16
    2-methyl-1-butanol 2284.85
    n-decane 154.03
    butyronitrile 4158.17
    3,7-dimethyl-1-octanol 755.93
    1-chlorooctane 742.3
    1-chlorotetradecane 250.23
    n-nonane 157.58
    undecane 111.86
    tert-butylcyclohexane 217.04
    cyclooctane 146.41
    cyclopentanol 1946.96
    tetrahydropyran 4410.91
    tert-amyl methyl ether 1418.34
    2,5,8-trioxanonane 1426.1
    1-hexene 1706.58
    2-isopropoxyethanol 1123.69
    2,2,2-trifluoroethanol 783.47
    methyl butyrate 2434.32

    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