Benzenepropanoic acid, 3-phenylpropyl ester

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  • Identifiers

    CAS number
    60045-27-4

    Molecular formula
    C18H20O2

    SMILES
    C1=CC=C(C=C1)CCCOC(=O)CCC2=CC=CC=C2

  • Odor profile

    Balsamic 76.99%
    Sweet 76.11%
    Floral 72.34%
    Rose 68.04%
    Honey 60.48%
    Fruity 57.2%
    Spicy 55.47%
    Green 46.53%
    Cinnamon 42.8%
    Hyacinth 42.58%

    Scent© AI

  • Properties

    XLogP3-AA
    4.7

    Molecular weight
    268.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    363°C

    Flash point est.
    183.77 ˚C

  • Synonyms

    • 60045-27-4
    • 3-Phenylpropyl 3-phenylpropanoate
    • Benzenepropanoic acid, 3-phenylpropyl ester
    • 3-Phenylpropyl 3-phenylpropionate
    • 3-Phenylpropyl hydrocinammate
    • EINECS 262-036-5
    • 3-Phenylpropionic acid, 3-phenylpropyl ester
    • 3-Phenylpropyl Hydrocinnamate
    • SCHEMBL2540241
    • 3-Phenylpropyl3-phenylpropanoate
    • DTXSID5069382
    • 3-phenylpropyl-3-phenylpropionate
    • 3-Phenylpropyl 3-phenylpropanoate #
    • 3-PHENYLPROPYL, 3-PHENYL PROPANOATE
    • DB-315586
    • NS00022476
    • 262-036-5

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 56.04
    methanol 96.67
    isopropanol 24.29
    water 0.18
    ethyl acetate 248.09
    n-propanol 44.58
    acetone 273.43
    n-butanol 39.05
    acetonitrile 170.98
    DMF 470.55
    toluene 87.05
    isobutanol 26.84
    1,4-dioxane 335.77
    methyl acetate 218.51
    THF 486.07
    2-butanone 210.53
    n-pentanol 39.24
    sec-butanol 28.31
    n-hexane 4.21
    ethylene glycol 12.5
    NMP 286.27
    cyclohexane 5.34
    DMSO 627.5
    n-butyl acetate 146.23
    n-octanol 14.13
    chloroform 1089.68
    n-propyl acetate 161.18
    acetic acid 127.27
    dichloromethane 1517.14
    cyclohexanone 281.39
    propylene glycol 18.92
    isopropyl acetate 136.35
    DMAc 627.29
    2-ethoxyethanol 135.23
    isopentanol 39.09
    n-heptane 3.75
    ethyl formate 113.37
    1,2-dichloroethane 1058.86
    n-hexanol 35.03
    2-methoxyethanol 147.99
    isobutyl acetate 95.48
    tetrachloromethane 51.01
    n-pentyl acetate 65.37
    transcutol 845.7
    n-heptanol 17.55
    ethylbenzene 56.73
    MIBK 102.94
    2-propoxyethanol 116.02
    tert-butanol 39.3
    MTBE 78.93
    2-butoxyethanol 67.98
    propionic acid 90.21
    o-xylene 56.6
    formic acid 51.07
    diethyl ether 127.68
    m-xylene 48.5
    p-xylene 63.62
    chlorobenzene 228.49
    dimethyl carbonate 142.52
    n-octane 1.76
    formamide 147.76
    cyclopentanone 405.06
    2-pentanone 159.39
    anisole 189.77
    cyclopentyl methyl ether 140.84
    gamma-butyrolactone 501.34
    1-methoxy-2-propanol 101.82
    pyridine 353.85
    3-pentanone 167.21
    furfural 414.12
    n-dodecane 1.82
    diethylene glycol 88.02
    diisopropyl ether 29.96
    tert-amyl alcohol 38.55
    acetylacetone 328.13
    n-hexadecane 2.18
    acetophenone 180.09
    methyl propionate 194.34
    isopentyl acetate 126.53
    trichloroethylene 1522.98
    n-nonanol 16.3
    cyclohexanol 39.0
    benzyl alcohol 94.36
    2-ethylhexanol 29.9
    isooctanol 18.24
    dipropyl ether 77.77
    1,2-dichlorobenzene 257.57
    ethyl lactate 61.16
    propylene carbonate 240.9
    n-methylformamide 167.87
    2-pentanol 23.65
    n-pentane 1.9
    1-propoxy-2-propanol 80.93
    1-methoxy-2-propyl acetate 170.54
    2-(2-methoxypropoxy) propanol 106.92
    mesitylene 30.36
    ε-caprolactone 237.97
    p-cymene 29.95
    epichlorohydrin 830.69
    1,1,1-trichloroethane 399.4
    2-aminoethanol 31.73
    morpholine-4-carbaldehyde 324.7
    sulfolane 548.39
    2,2,4-trimethylpentane 3.9
    2-methyltetrahydrofuran 190.66
    n-hexyl acetate 77.22
    isooctane 2.53
    2-(2-butoxyethoxy)ethanol 142.48
    sec-butyl acetate 107.51
    tert-butyl acetate 139.28
    decalin 9.39
    glycerin 38.76
    diglyme 375.1
    acrylic acid 92.31
    isopropyl myristate 33.57
    n-butyric acid 120.53
    acetyl acetate 187.37
    di(2-ethylhexyl) phthalate 39.4
    ethyl propionate 150.97
    nitromethane 494.47
    1,2-diethoxyethane 236.11
    benzonitrile 141.72
    trioctyl phosphate 21.5
    1-bromopropane 227.78
    gamma-valerolactone 457.57
    n-decanol 12.87
    triethyl phosphate 74.85
    4-methyl-2-pentanol 20.52
    propionitrile 117.24
    vinylene carbonate 234.46
    1,1,2-trichlorotrifluoroethane 336.14
    DMS 146.53
    cumene 35.98
    2-octanol 10.56
    2-hexanone 132.15
    octyl acetate 39.73
    limonene 38.66
    1,2-dimethoxyethane 305.54
    ethyl orthosilicate 67.92
    tributyl phosphate 36.81
    diacetone alcohol 113.86
    N,N-dimethylaniline 104.11
    acrylonitrile 181.09
    aniline 100.55
    1,3-propanediol 45.25
    bromobenzene 270.09
    dibromomethane 684.36
    1,1,2,2-tetrachloroethane 1124.58
    2-methyl-cyclohexyl acetate 95.79
    tetrabutyl urea 49.36
    diisobutyl methanol 24.04
    2-phenylethanol 71.16
    styrene 87.92
    dioctyl adipate 69.43
    dimethyl sulfate 262.04
    ethyl butyrate 135.44
    methyl lactate 75.81
    butyl lactate 55.21
    diethyl carbonate 105.41
    propanediol butyl ether 52.19
    triethyl orthoformate 96.04
    p-tert-butyltoluene 26.79
    methyl 4-tert-butylbenzoate 110.08
    morpholine 295.88
    tert-butylamine 22.56
    n-dodecanol 10.51
    dimethoxymethane 312.17
    ethylene carbonate 187.31
    cyrene 107.8
    2-ethoxyethyl acetate 147.64
    2-ethylhexyl acetate 99.47
    1,2,4-trichlorobenzene 283.06
    4-methylpyridine 247.37
    dibutyl ether 55.08
    2,6-dimethyl-4-heptanol 24.04
    DEF 234.52
    dimethyl isosorbide 225.14
    tetrachloroethylene 570.02
    eugenol 100.18
    triacetin 145.3
    span 80 67.66
    1,4-butanediol 25.08
    1,1-dichloroethane 504.08
    2-methyl-1-pentanol 44.86
    methyl formate 142.56
    2-methyl-1-butanol 35.96
    n-decane 2.93
    butyronitrile 93.97
    3,7-dimethyl-1-octanol 23.39
    1-chlorooctane 18.5
    1-chlorotetradecane 8.36
    n-nonane 2.36
    undecane 2.21
    tert-butylcyclohexane 7.55
    cyclooctane 2.18
    cyclopentanol 42.94
    tetrahydropyran 198.14
    tert-amyl methyl ether 65.69
    2,5,8-trioxanonane 230.59
    1-hexene 29.4
    2-isopropoxyethanol 91.57
    2,2,2-trifluoroethanol 61.68
    methyl butyrate 194.29

    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 0.7%