3-Phenyl-4-pentenal

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  • Identifiers

    CAS number
    939-21-9

    Molecular formula
    C11H12O

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

  • Odor profile

    Fragrance
    Floral 66.15%
    Green 45.37%
    Aldehydic 41.09%
    Fruity 38.25%
    Balsamic 35.71%
    Sweet 34.21%
    Spicy 31.59%
    Fresh 30.81%
    Honey 28.18%
    Hyacinth 28.16%

     

    Flavor
    Green 52.19%
    Floral 41.47%
    Sweet 39.2%
    Fresh 35.77%
    Cinnamon 31.8%
    Oily 29.25%
    Balsam 28.82%
    Bitter 26.96%
    Spicy 26.39%
    Spice 26.18%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    6.02 (neutral)

    Molecular weight
    160.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point

    • 140.00 °C. @ 20.00 mm Hg

    Flash point

    • 113.34 ˚C est.

    Solubility expt.

    • insoluble in water; soluble in oils
    • miscible (in ethanol)

  • Synonyms

    • 3-Phenylpent-4-enal
    • 3-PHENYL-4-PENTENAL
    • 939-21-9
    • FEMA No. 3318
    • 3-Phenyl-3-vinylpropionaldehyde
    • beta-Ethenylbenzenepropanal
    • beta-Vinylhydrocinnamaldehyde
    • Benzenepropanal, beta-ethenyl-
    • Hydrocinnamaldehyde, beta-vinyl-
    • UNII-8264F86R6A
    • Benzenepropanal, .beta.-ethenyl-
    • EINECS 213-356-9
    • 8264F86R6A
    • DTXSID10862479
    • .BETA.-ETHENYLBENZENEPROPANAL
    • 3-PHENYL-4-PENTENAL [FHFI]
    • .BETA.-VINYLHYDROCINNAMALDEHYDE
    • (+/-)-3-PHENYL-4-PENTENAL
    • HYDROCINNAMALDEHYDE, .BETA.-VINYL-
    • beta-Ethenyl-Benzenepropanal
    • beta-Vinyl-Hydrocinnamaldehyde
    • SCHEMBL2319050
    • FEMA 3318
    • DTXCID20811236
    • CHEBI:186784
    • XQTAGXUFCZLHIQ-UHFFFAOYSA-N
    • DB-241244
    • NS00041920
    • Q27269312

  • Applications

    3-Phenyl-4-pentenal (CAS 939-21-9) is typically used as a fragrance intermediate and odorant, contributing specific aroma notes in perfumery. It is commonly evaluated for use in cosmetics and personal care as a fragrance ingredient. It may serve as a flavor precursor in flavor formulations, helping to build aroma profiles. In household products and cleaners, it can function as a fragrance component to impart odor. In industrial manufacturing, it can act as a building block or intermediate for the synthesis of more complex aroma compounds and specialty chemicals, and it may be explored as a precursor in polymer or resin chemistry for aroma-release materials. In coatings and inks, it may be included as an odorant/fragrance additive, subject to formulation constraints. All applications are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1394.4
    methanol 1620.13
    isopropanol 797.71
    water 0.61
    ethyl acetate 2417.1
    n-propanol 1049.4
    acetone 3633.76
    n-butanol 681.74
    acetonitrile 2311.59
    DMF 3234.64
    toluene 846.22
    isobutanol 605.39
    1,4-dioxane 2515.21
    methyl acetate 2479.08
    THF 2450.4
    2-butanone 2557.86
    n-pentanol 428.69
    sec-butanol 643.29
    n-hexane 47.59
    ethylene glycol 322.73
    NMP 2557.96
    cyclohexane 78.89
    DMSO 6245.67
    n-butyl acetate 1011.49
    n-octanol 161.08
    chloroform 2833.5
    n-propyl acetate 955.42
    acetic acid 859.76
    dichloromethane 4579.41
    cyclohexanone 2435.75
    propylene glycol 339.69
    isopropyl acetate 726.21
    DMAc 1489.79
    2-ethoxyethanol 750.25
    isopentanol 477.31
    n-heptane 43.4
    ethyl formate 1117.86
    1,2-dichloroethane 3824.93
    n-hexanol 503.0
    2-methoxyethanol 1491.02
    isobutyl acetate 397.21
    tetrachloromethane 359.39
    n-pentyl acetate 335.83
    transcutol 3344.89
    n-heptanol 157.24
    ethylbenzene 338.88
    MIBK 584.91
    2-propoxyethanol 872.9
    tert-butanol 657.01
    MTBE 727.92
    2-butoxyethanol 349.25
    propionic acid 1130.47
    o-xylene 367.24
    formic acid 303.49
    diethyl ether 1262.12
    m-xylene 413.2
    p-xylene 326.47
    chlorobenzene 1161.39
    dimethyl carbonate 655.48
    n-octane 13.87
    formamide 975.85
    cyclopentanone 3067.55
    2-pentanone 1698.47
    anisole 799.04
    cyclopentyl methyl ether 1301.09
    gamma-butyrolactone 3356.46
    1-methoxy-2-propanol 965.08
    pyridine 2393.96
    3-pentanone 1381.98
    furfural 2052.77
    n-dodecane 10.28
    diethylene glycol 599.94
    diisopropyl ether 208.01
    tert-amyl alcohol 537.25
    acetylacetone 1455.98
    n-hexadecane 12.37
    acetophenone 685.58
    methyl propionate 1975.73
    isopentyl acetate 655.69
    trichloroethylene 5156.28
    n-nonanol 132.35
    cyclohexanol 644.44
    benzyl alcohol 520.97
    2-ethylhexanol 266.8
    isooctanol 123.58
    dipropyl ether 464.27
    1,2-dichlorobenzene 849.94
    ethyl lactate 253.78
    propylene carbonate 1317.52
    n-methylformamide 2293.86
    2-pentanol 421.97
    n-pentane 43.87
    1-propoxy-2-propanol 603.64
    1-methoxy-2-propyl acetate 748.27
    2-(2-methoxypropoxy) propanol 351.55
    mesitylene 194.36
    ε-caprolactone 1743.85
    p-cymene 141.13
    epichlorohydrin 4069.1
    1,1,1-trichloroethane 1991.56
    2-aminoethanol 556.44
    morpholine-4-carbaldehyde 1898.08
    sulfolane 3599.36
    2,2,4-trimethylpentane 24.1
    2-methyltetrahydrofuran 2254.01
    n-hexyl acetate 501.65
    isooctane 21.31
    2-(2-butoxyethoxy)ethanol 580.54
    sec-butyl acetate 463.49
    tert-butyl acetate 561.79
    decalin 52.7
    glycerin 398.89
    diglyme 1289.41
    acrylic acid 905.63
    isopropyl myristate 143.61
    n-butyric acid 1080.9
    acetyl acetate 723.53
    di(2-ethylhexyl) phthalate 131.16
    ethyl propionate 818.13
    nitromethane 3325.24
    1,2-diethoxyethane 957.98
    benzonitrile 857.48
    trioctyl phosphate 96.07
    1-bromopropane 1309.94
    gamma-valerolactone 2826.48
    n-decanol 98.65
    triethyl phosphate 191.03
    4-methyl-2-pentanol 184.26
    propionitrile 1348.07
    vinylene carbonate 1101.36
    1,1,2-trichlorotrifluoroethane 1317.62
    DMS 579.83
    cumene 166.45
    2-octanol 98.83
    2-hexanone 935.27
    octyl acetate 189.32
    limonene 223.85
    1,2-dimethoxyethane 1429.35
    ethyl orthosilicate 180.54
    tributyl phosphate 142.87
    diacetone alcohol 656.9
    N,N-dimethylaniline 357.12
    acrylonitrile 1896.99
    aniline 1013.38
    1,3-propanediol 664.0
    bromobenzene 1227.57
    dibromomethane 2509.16
    1,1,2,2-tetrachloroethane 3127.35
    2-methyl-cyclohexyl acetate 322.15
    tetrabutyl urea 190.76
    diisobutyl methanol 142.22
    2-phenylethanol 431.64
    styrene 497.82
    dioctyl adipate 224.5
    dimethyl sulfate 932.47
    ethyl butyrate 620.32
    methyl lactate 442.44
    butyl lactate 274.15
    diethyl carbonate 366.16
    propanediol butyl ether 375.07
    triethyl orthoformate 295.61
    p-tert-butyltoluene 122.15
    methyl 4-tert-butylbenzoate 317.41
    morpholine 2814.81
    tert-butylamine 355.59
    n-dodecanol 73.59
    dimethoxymethane 1624.7
    ethylene carbonate 911.1
    cyrene 354.39
    2-ethoxyethyl acetate 596.95
    2-ethylhexyl acetate 487.27
    1,2,4-trichlorobenzene 985.21
    4-methylpyridine 2092.88
    dibutyl ether 316.67
    2,6-dimethyl-4-heptanol 142.22
    DEF 1608.93
    dimethyl isosorbide 693.45
    tetrachloroethylene 1943.08
    eugenol 315.4
    triacetin 437.2
    span 80 264.74
    1,4-butanediol 244.95
    1,1-dichloroethane 2687.24
    2-methyl-1-pentanol 342.68
    methyl formate 1674.63
    2-methyl-1-butanol 497.75
    n-decane 18.38
    butyronitrile 1017.3
    3,7-dimethyl-1-octanol 181.92
    1-chlorooctane 140.13
    1-chlorotetradecane 46.02
    n-nonane 18.81
    undecane 13.32
    tert-butylcyclohexane 46.82
    cyclooctane 28.63
    cyclopentanol 826.86
    tetrahydropyran 2266.33
    tert-amyl methyl ether 477.99
    2,5,8-trioxanonane 669.08
    1-hexene 293.09
    2-isopropoxyethanol 457.91
    2,2,2-trifluoroethanol 331.36
    methyl butyrate 1165.03

    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