Ethyl 4-phenyl-3-butenoate

Overview IFRA Request a quote

  • Identifiers

    CAS number
    5629-57-2

    Molecular formula
    C12H14O2

    SMILES
    CCOC(=O)CC=CC1=CC=CC=C1

    Safety labels

  • Odor profile

    Fragrance
    Sweet 86.67%
    Balsamic 76.54%
    Fruity 70.57%
    Floral 69.45%
    Spicy 65.07%
    Honey 62.36%
    Cinnamon 58.33%
    Rose 55.92%
    Cocoa 43.01%
    Powdery 37.23%

     

    Flavor
    Sweet 70.48%
    Floral 70.22%
    Honey 57.03%
    Balsam 54.94%
    Rose 40.63%
    Cinnamon 37.75%
    Chocolate 37.08%
    Hyacinth 32.97%
    Cocoa 28.94%
    Spicy 27.84%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    7.23 (neutral)

    Molecular weight
    190.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    267°C

    Flash point

    • 133.58 ˚C est.

  • Synonyms

    • 5629-57-2
    • 3-Butenoic acid, 4-phenyl-, ethyl ester
    • ethyl 4-phenyl-3-butenoate
    • SCHEMBL10891882
    • DTXSID101278423
    • AKOS030241063
    • 4-Phenyl-but-3-enoic acid ethyl ester
    • 5629-57-2

  • Applications

    Ethyl 4-phenyl-3-butenoate (CAS 5629-57-2) is an unsaturated aryl ester commonly used as a building block and intermediate in fragrance chemistry. In perfumery and cosmetics, it may serve as a fragrance constituent or an intermediate for the synthesis of aroma-active materials. In industrial manufacturing, it can be a precursor for the preparation of fine chemicals and specialty polymers. In polymer and coatings technology, it may act as a reactive monomer or functional additive for certain polymer systems and coatings/inks, depending on formulation conditions and regulatory constraints. Use is contingent on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 204.12
    methanol 227.02
    isopropanol 120.86
    water 0.12
    ethyl acetate 397.75
    n-propanol 156.61
    acetone 782.56
    n-butanol 141.77
    acetonitrile 467.13
    DMF 1022.06
    toluene 201.64
    isobutanol 106.84
    1,4-dioxane 617.97
    methyl acetate 383.7
    THF 868.59
    2-butanone 502.38
    n-pentanol 140.42
    sec-butanol 122.71
    n-hexane 33.48
    ethylene glycol 56.52
    NMP 961.96
    cyclohexane 32.0
    DMSO 2204.4
    n-butyl acetate 299.86
    n-octanol 53.06
    chloroform 1450.9
    n-propyl acetate 262.09
    acetic acid 354.65
    dichloromethane 1859.37
    cyclohexanone 619.21
    propylene glycol 85.09
    isopropyl acetate 214.31
    DMAc 887.59
    2-ethoxyethanol 279.2
    isopentanol 134.93
    n-heptane 12.9
    ethyl formate 161.29
    1,2-dichloroethane 1282.88
    n-hexanol 116.19
    2-methoxyethanol 389.63
    isobutyl acetate 156.06
    tetrachloromethane 87.7
    n-pentyl acetate 128.92
    transcutol 2136.43
    n-heptanol 43.36
    ethylbenzene 115.76
    MIBK 214.51
    2-propoxyethanol 279.12
    tert-butanol 189.96
    MTBE 243.12
    2-butoxyethanol 127.58
    propionic acid 227.67
    o-xylene 111.75
    formic acid 95.81
    diethyl ether 385.52
    m-xylene 122.77
    p-xylene 127.66
    chlorobenzene 367.6
    dimethyl carbonate 217.1
    n-octane 5.18
    formamide 234.91
    cyclopentanone 870.27
    2-pentanone 365.98
    anisole 329.24
    cyclopentyl methyl ether 399.12
    gamma-butyrolactone 900.68
    1-methoxy-2-propanol 307.97
    pyridine 602.77
    3-pentanone 330.3
    furfural 637.82
    n-dodecane 5.77
    diethylene glycol 226.16
    diisopropyl ether 86.32
    tert-amyl alcohol 170.56
    acetylacetone 554.4
    n-hexadecane 6.94
    acetophenone 282.58
    methyl propionate 372.99
    isopentyl acetate 248.26
    trichloroethylene 1923.91
    n-nonanol 52.54
    cyclohexanol 155.14
    benzyl alcohol 187.16
    2-ethylhexanol 85.9
    isooctanol 42.96
    dipropyl ether 151.99
    1,2-dichlorobenzene 361.52
    ethyl lactate 117.39
    propylene carbonate 379.89
    n-methylformamide 309.37
    2-pentanol 100.71
    n-pentane 15.58
    1-propoxy-2-propanol 197.47
    1-methoxy-2-propyl acetate 312.98
    2-(2-methoxypropoxy) propanol 258.2
    mesitylene 75.44
    ε-caprolactone 463.34
    p-cymene 60.01
    epichlorohydrin 1179.14
    1,1,1-trichloroethane 600.85
    2-aminoethanol 113.38
    morpholine-4-carbaldehyde 684.67
    sulfolane 1342.24
    2,2,4-trimethylpentane 15.84
    2-methyltetrahydrofuran 569.29
    n-hexyl acetate 208.47
    isooctane 11.14
    2-(2-butoxyethoxy)ethanol 341.61
    sec-butyl acetate 174.31
    tert-butyl acetate 268.7
    decalin 32.47
    glycerin 141.03
    diglyme 669.03
    acrylic acid 227.49
    isopropyl myristate 87.63
    n-butyric acid 261.85
    acetyl acetate 277.37
    di(2-ethylhexyl) phthalate 92.44
    ethyl propionate 248.32
    nitromethane 963.94
    1,2-diethoxyethane 470.26
    benzonitrile 262.01
    trioctyl phosphate 53.72
    1-bromopropane 493.1
    gamma-valerolactone 798.67
    n-decanol 40.54
    triethyl phosphate 124.22
    4-methyl-2-pentanol 65.54
    propionitrile 245.32
    vinylene carbonate 331.29
    1,1,2-trichlorotrifluoroethane 612.61
    DMS 295.66
    cumene 73.83
    2-octanol 33.11
    2-hexanone 266.86
    octyl acetate 105.58
    limonene 90.59
    1,2-dimethoxyethane 518.82
    ethyl orthosilicate 113.51
    tributyl phosphate 96.11
    diacetone alcohol 267.52
    N,N-dimethylaniline 192.32
    acrylonitrile 369.9
    aniline 264.09
    1,3-propanediol 143.27
    bromobenzene 466.75
    dibromomethane 1073.91
    1,1,2,2-tetrachloroethane 1442.9
    2-methyl-cyclohexyl acetate 181.42
    tetrabutyl urea 126.67
    diisobutyl methanol 56.18
    2-phenylethanol 157.28
    styrene 183.21
    dioctyl adipate 163.12
    dimethyl sulfate 470.18
    ethyl butyrate 221.14
    methyl lactate 164.53
    butyl lactate 118.09
    diethyl carbonate 173.88
    propanediol butyl ether 153.24
    triethyl orthoformate 154.05
    p-tert-butyltoluene 56.82
    methyl 4-tert-butylbenzoate 189.62
    morpholine 681.13
    tert-butylamine 115.61
    n-dodecanol 32.25
    dimethoxymethane 508.82
    ethylene carbonate 263.95
    cyrene 233.12
    2-ethoxyethyl acetate 264.02
    2-ethylhexyl acetate 197.79
    1,2,4-trichlorobenzene 446.44
    4-methylpyridine 489.53
    dibutyl ether 151.86
    2,6-dimethyl-4-heptanol 56.18
    DEF 487.36
    dimethyl isosorbide 431.83
    tetrachloroethylene 688.64
    eugenol 193.15
    triacetin 283.95
    span 80 179.51
    1,4-butanediol 73.44
    1,1-dichloroethane 802.39
    2-methyl-1-pentanol 139.18
    methyl formate 227.96
    2-methyl-1-butanol 132.43
    n-decane 8.77
    butyronitrile 226.14
    3,7-dimethyl-1-octanol 72.36
    1-chlorooctane 55.9
    1-chlorotetradecane 24.64
    n-nonane 8.09
    undecane 6.92
    tert-butylcyclohexane 28.11
    cyclooctane 10.64
    cyclopentanol 172.18
    tetrahydropyran 514.83
    tert-amyl methyl ether 201.55
    2,5,8-trioxanonane 480.86
    1-hexene 135.32
    2-isopropoxyethanol 197.89
    2,2,2-trifluoroethanol 116.85
    methyl butyrate 300.82

    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