2-Butenoic acid, 3-phenylpropyl ester

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  • Identifiers

    CAS number
    68922-07-6

    Molecular formula
    C13H16O2

    SMILES
    C/C=C/C(=O)OCCCC1=CC=CC=C1

    Safety labels

  • Odor profile

    Fragrance
    Balsamic 75.07%
    Sweet 71.65%
    Spicy 62.17%
    Herbal 59.55%
    Floral 53.56%
    Cinnamon 50.67%
    Fruity 43.38%
    Green 43.01%
    Warm 39.05%
    Honey 34.75%

     

    Flavor
    Balsam 47.26%
    Sweet 43.32%
    Floral 36.34%
    Honey 32.07%
    Cinnamon 30.91%
    Chocolate 30.29%
    Spicy 28.46%
    Rose 27.17%
    Green 25.04%
    Fruity 22.95%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    7.09 (neutral)

    Molecular weight
    204.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    279°C

    Flash point

    • 135.37 ˚C est.

  • Synonyms

    • 2-Butenoic acid, 3-phenylpropyl ester
    • 3-Phenylpropyl 2-butenoate
    • 68922-07-6
    • K3872TTU5P
    • 3-Phenylpropyl (2E)-2-butenoate
    • EINECS 272-979-4
    • 2-Butenoic acid, 3-phenylpropyl ester, (2E)-
    • NSC-53801
    • AI3-06192
    • DTXSID4071849
    • NSC 53801
    • 6624-56-2
    • RefChem:85996
    • DTXCID7046336
    • 272-979-4
    • 3-Phenylpropyl crotonate
    • 3-phenylpropyl (E)-but-2-enoate
    • UNII-K3872TTU5P
    • 3-phenylpropyl but-2-enoate
    • PHENYL-3-PROPYL-CROTONATE
    • OSJGHGHIAYUYSS-FARCUNLSSA-N
    • NSC53801
    • 68922-07-6

  • Applications

    2-Butenoic acid, 3-phenylpropyl ester (CAS 68922-07-6) is primarily used as a fragrance ingredient, functioning as an odorant with potential fixative properties in perfumery. It also serves as an intermediate in the synthesis of specialty fragrance esters and related compounds, and may be used in cosmetics and personal care formulations as a scented component. In household products, it can be employed as a fragrance ingredient in air fresheners and scented cleaners. In industrial settings, it may be evaluated as an intermediate for fragrance-related synthesis and as a specialty additive in polymers or coatings. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 732.77
    methanol 942.37
    isopropanol 400.18
    water 0.11
    ethyl acetate 1010.5
    n-propanol 525.99
    acetone 1556.52
    n-butanol 451.56
    acetonitrile 1180.85
    DMF 1369.29
    toluene 465.21
    isobutanol 333.28
    1,4-dioxane 1207.72
    methyl acetate 793.99
    THF 1421.48
    2-butanone 1025.45
    n-pentanol 391.75
    sec-butanol 392.29
    n-hexane 78.83
    ethylene glycol 72.8
    NMP 937.31
    cyclohexane 108.4
    DMSO 2086.78
    n-butyl acetate 651.35
    n-octanol 146.09
    chloroform 2676.57
    n-propyl acetate 622.81
    acetic acid 607.29
    dichloromethane 3356.51
    cyclohexanone 1232.39
    propylene glycol 131.82
    isopropyl acetate 458.4
    DMAc 870.97
    2-ethoxyethanol 489.22
    isopentanol 363.33
    n-heptane 33.47
    ethyl formate 422.43
    1,2-dichloroethane 2285.32
    n-hexanol 336.07
    2-methoxyethanol 665.5
    isobutyl acetate 341.66
    tetrachloromethane 192.75
    n-pentyl acetate 283.27
    transcutol 2249.0
    n-heptanol 129.8
    ethylbenzene 230.03
    MIBK 411.67
    2-propoxyethanol 510.08
    tert-butanol 470.41
    MTBE 553.78
    2-butoxyethanol 272.06
    propionic acid 446.98
    o-xylene 207.16
    formic acid 132.84
    diethyl ether 975.02
    m-xylene 243.74
    p-xylene 256.73
    chlorobenzene 690.97
    dimethyl carbonate 281.15
    n-octane 16.91
    formamide 294.83
    cyclopentanone 1358.24
    2-pentanone 829.38
    anisole 491.64
    cyclopentyl methyl ether 646.74
    gamma-butyrolactone 1331.58
    1-methoxy-2-propanol 508.4
    pyridine 1146.46
    3-pentanone 600.95
    furfural 905.16
    n-dodecane 16.37
    diethylene glycol 337.07
    diisopropyl ether 179.62
    tert-amyl alcohol 397.82
    acetylacetone 776.89
    n-hexadecane 19.43
    acetophenone 439.24
    methyl propionate 675.63
    isopentyl acetate 481.14
    trichloroethylene 3121.75
    n-nonanol 131.83
    cyclohexanol 411.19
    benzyl alcohol 333.86
    2-ethylhexanol 199.54
    isooctanol 116.72
    dipropyl ether 315.53
    1,2-dichlorobenzene 594.72
    ethyl lactate 205.77
    propylene carbonate 631.57
    n-methylformamide 557.37
    2-pentanol 305.12
    n-pentane 44.38
    1-propoxy-2-propanol 379.81
    1-methoxy-2-propyl acetate 454.44
    2-(2-methoxypropoxy) propanol 323.5
    mesitylene 147.61
    ε-caprolactone 835.48
    p-cymene 106.97
    epichlorohydrin 1737.52
    1,1,1-trichloroethane 1169.91
    2-aminoethanol 198.78
    morpholine-4-carbaldehyde 786.6
    sulfolane 1451.0
    2,2,4-trimethylpentane 30.13
    2-methyltetrahydrofuran 961.86
    n-hexyl acetate 404.74
    isooctane 25.37
    2-(2-butoxyethoxy)ethanol 477.98
    sec-butyl acetate 357.85
    tert-butyl acetate 451.66
    decalin 62.21
    glycerin 162.78
    diglyme 905.35
    acrylic acid 364.83
    isopropyl myristate 154.21
    n-butyric acid 631.87
    acetyl acetate 446.02
    di(2-ethylhexyl) phthalate 135.96
    ethyl propionate 477.27
    nitromethane 1288.69
    1,2-diethoxyethane 715.48
    benzonitrile 478.61
    trioctyl phosphate 94.64
    1-bromopropane 1131.81
    gamma-valerolactone 1178.65
    n-decanol 99.92
    triethyl phosphate 170.22
    4-methyl-2-pentanol 152.08
    propionitrile 696.49
    vinylene carbonate 566.9
    1,1,2-trichlorotrifluoroethane 785.22
    DMS 372.45
    cumene 139.26
    2-octanol 99.53
    2-hexanone 612.2
    octyl acetate 196.66
    limonene 158.3
    1,2-dimethoxyethane 871.23
    ethyl orthosilicate 160.96
    tributyl phosphate 137.93
    diacetone alcohol 419.55
    N,N-dimethylaniline 275.56
    acrylonitrile 846.62
    aniline 469.21
    1,3-propanediol 281.06
    bromobenzene 825.39
    dibromomethane 2113.51
    1,1,2,2-tetrachloroethane 2429.47
    2-methyl-cyclohexyl acetate 280.07
    tetrabutyl urea 180.92
    diisobutyl methanol 113.64
    2-phenylethanol 295.36
    styrene 354.62
    dioctyl adipate 228.07
    dimethyl sulfate 425.48
    ethyl butyrate 414.54
    methyl lactate 225.03
    butyl lactate 222.69
    diethyl carbonate 285.38
    propanediol butyl ether 261.34
    triethyl orthoformate 245.7
    p-tert-butyltoluene 97.26
    methyl 4-tert-butylbenzoate 285.15
    morpholine 1284.36
    tert-butylamine 289.03
    n-dodecanol 77.84
    dimethoxymethane 804.5
    ethylene carbonate 475.06
    cyrene 287.47
    2-ethoxyethyl acetate 422.61
    2-ethylhexyl acetate 358.66
    1,2,4-trichlorobenzene 635.48
    4-methylpyridine 1009.95
    dibutyl ether 318.05
    2,6-dimethyl-4-heptanol 113.64
    DEF 829.18
    dimethyl isosorbide 516.82
    tetrachloroethylene 1261.51
    eugenol 299.75
    triacetin 385.08
    span 80 262.41
    1,4-butanediol 141.65
    1,1-dichloroethane 1736.24
    2-methyl-1-pentanol 325.3
    methyl formate 420.32
    2-methyl-1-butanol 351.83
    n-decane 25.68
    butyronitrile 694.03
    3,7-dimethyl-1-octanol 157.63
    1-chlorooctane 148.65
    1-chlorotetradecane 56.82
    n-nonane 25.02
    undecane 20.08
    tert-butylcyclohexane 52.92
    cyclooctane 28.5
    cyclopentanol 381.77
    tetrahydropyran 1270.93
    tert-amyl methyl ether 375.73
    2,5,8-trioxanonane 585.2
    1-hexene 374.29
    2-isopropoxyethanol 365.45
    2,2,2-trifluoroethanol 147.99
    methyl butyrate 695.89

    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