Benzenepropanoic acid, 3-phenyl-2-propenyl ester

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  • Identifiers

    CAS number
    28048-98-8

    Molecular formula
    C18H18O2

    SMILES
    C1=CC=C(C=C1)CCC(=O)OCC=CC2=CC=CC=C2

  • Odor profile

    Balsamic 88.12%
    Sweet 84.85%
    Spicy 73.1%
    Floral 71.41%
    Fruity 67.14%
    Rose 64.09%
    Cinnamon 61.86%
    Honey 58.74%
    Cocoa 42.48%
    Hyacinth 35.51%

    Scent© AI

  • Properties

    XLogP3-AA
    4.1

    pKa est.
    6.84 (neutral)

    Molecular weight
    266.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    374°C

    Flash point est.
    197.7 ˚C

  • Synonyms

    • Benzenepropanoic acid, 3-phenyl-2-propenyl ester
    • 3-phenylprop-2-enyl 3-phenylpropanoate
    • 28048-98-8
    • DTXSID20340152
    • DTXCID40291233

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 47.06
    methanol 71.15
    isopropanol 19.7
    water 0.13
    ethyl acetate 163.0
    n-propanol 35.72
    acetone 159.7
    n-butanol 29.88
    acetonitrile 113.64
    DMF 263.83
    toluene 71.91
    isobutanol 20.11
    1,4-dioxane 226.68
    methyl acetate 148.11
    THF 353.29
    2-butanone 152.12
    n-pentanol 31.59
    sec-butanol 25.7
    n-hexane 2.61
    ethylene glycol 13.5
    NMP 154.64
    cyclohexane 2.75
    DMSO 454.26
    n-butyl acetate 88.55
    n-octanol 10.19
    chloroform 688.86
    n-propyl acetate 99.27
    acetic acid 86.19
    dichloromethane 929.57
    cyclohexanone 156.88
    propylene glycol 22.39
    isopropyl acetate 87.23
    DMAc 446.87
    2-ethoxyethanol 104.83
    isopentanol 29.68
    n-heptane 2.65
    ethyl formate 68.84
    1,2-dichloroethane 666.57
    n-hexanol 27.01
    2-methoxyethanol 118.44
    isobutyl acetate 59.74
    tetrachloromethane 25.52
    n-pentyl acetate 36.59
    transcutol 713.31
    n-heptanol 12.73
    ethylbenzene 40.73
    MIBK 69.64
    2-propoxyethanol 89.25
    tert-butanol 28.14
    MTBE 56.14
    2-butoxyethanol 48.88
    propionic acid 61.52
    o-xylene 39.44
    formic acid 37.97
    diethyl ether 91.69
    m-xylene 35.3
    p-xylene 42.25
    chlorobenzene 143.75
    dimethyl carbonate 110.45
    n-octane 1.13
    formamide 108.15
    cyclopentanone 235.73
    2-pentanone 107.44
    anisole 140.86
    cyclopentyl methyl ether 91.89
    gamma-butyrolactone 308.73
    1-methoxy-2-propanol 86.96
    pyridine 263.67
    3-pentanone 112.81
    furfural 254.54
    n-dodecane 1.23
    diethylene glycol 72.6
    diisopropyl ether 20.75
    tert-amyl alcohol 31.73
    acetylacetone 215.32
    n-hexadecane 1.47
    acetophenone 127.62
    methyl propionate 143.68
    isopentyl acetate 82.6
    trichloroethylene 975.16
    n-nonanol 11.77
    cyclohexanol 25.88
    benzyl alcohol 71.41
    2-ethylhexanol 22.17
    isooctanol 12.73
    dipropyl ether 53.74
    1,2-dichlorobenzene 154.24
    ethyl lactate 45.19
    propylene carbonate 143.44
    n-methylformamide 108.54
    2-pentanol 20.29
    n-pentane 1.32
    1-propoxy-2-propanol 62.26
    1-methoxy-2-propyl acetate 128.23
    2-(2-methoxypropoxy) propanol 91.78
    mesitylene 20.67
    ε-caprolactone 137.44
    p-cymene 21.18
    epichlorohydrin 562.48
    1,1,1-trichloroethane 225.58
    2-aminoethanol 29.24
    morpholine-4-carbaldehyde 205.09
    sulfolane 336.63
    2,2,4-trimethylpentane 2.85
    2-methyltetrahydrofuran 126.93
    n-hexyl acetate 47.55
    isooctane 1.86
    2-(2-butoxyethoxy)ethanol 117.89
    sec-butyl acetate 71.88
    tert-butyl acetate 91.31
    decalin 6.07
    glycerin 38.22
    diglyme 287.97
    acrylic acid 65.08
    isopropyl myristate 23.63
    n-butyric acid 76.92
    acetyl acetate 122.48
    di(2-ethylhexyl) phthalate 29.39
    ethyl propionate 96.73
    nitromethane 321.73
    1,2-diethoxyethane 174.23
    benzonitrile 93.3
    trioctyl phosphate 15.27
    1-bromopropane 147.28
    gamma-valerolactone 266.01
    n-decanol 9.43
    triethyl phosphate 52.51
    4-methyl-2-pentanol 16.37
    propionitrile 77.24
    vinylene carbonate 140.7
    1,1,2-trichlorotrifluoroethane 235.47
    DMS 100.09
    cumene 25.38
    2-octanol 7.12
    2-hexanone 85.81
    octyl acetate 27.11
    limonene 26.81
    1,2-dimethoxyethane 207.41
    ethyl orthosilicate 48.74
    tributyl phosphate 24.96
    diacetone alcohol 85.43
    N,N-dimethylaniline 76.95
    acrylonitrile 121.17
    aniline 80.83
    1,3-propanediol 37.72
    bromobenzene 166.05
    dibromomethane 418.72
    1,1,2,2-tetrachloroethane 702.01
    2-methyl-cyclohexyl acetate 65.46
    tetrabutyl urea 35.82
    diisobutyl methanol 17.9
    2-phenylethanol 54.98
    styrene 60.94
    dioctyl adipate 50.33
    dimethyl sulfate 188.31
    ethyl butyrate 86.67
    methyl lactate 61.73
    butyl lactate 37.55
    diethyl carbonate 71.45
    propanediol butyl ether 41.72
    triethyl orthoformate 66.37
    p-tert-butyltoluene 19.34
    methyl 4-tert-butylbenzoate 78.45
    morpholine 200.28
    tert-butylamine 16.08
    n-dodecanol 7.92
    dimethoxymethane 229.1
    ethylene carbonate 108.47
    cyrene 81.95
    2-ethoxyethyl acetate 97.02
    2-ethylhexyl acetate 63.82
    1,2,4-trichlorobenzene 179.34
    4-methylpyridine 171.19
    dibutyl ether 35.7
    2,6-dimethyl-4-heptanol 17.9
    DEF 147.83
    dimethyl isosorbide 177.87
    tetrachloroethylene 334.72
    eugenol 75.96
    triacetin 100.17
    span 80 53.59
    1,4-butanediol 21.12
    1,1-dichloroethane 298.07
    2-methyl-1-pentanol 35.46
    methyl formate 89.43
    2-methyl-1-butanol 28.04
    n-decane 1.86
    butyronitrile 61.68
    3,7-dimethyl-1-octanol 16.95
    1-chlorooctane 11.73
    1-chlorotetradecane 5.78
    n-nonane 1.52
    undecane 1.47
    tert-butylcyclohexane 5.1
    cyclooctane 1.24
    cyclopentanol 26.48
    tetrahydropyran 124.82
    tert-amyl methyl ether 50.87
    2,5,8-trioxanonane 191.9
    1-hexene 18.77
    2-isopropoxyethanol 70.66
    2,2,2-trifluoroethanol 39.26
    methyl butyrate 116.09

    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
Styrax (Honduras) 8024-01-9 Liquidambar styraciflua L., fam. Hamamelidaceae 0.3%