4-Oxo-2-pentenal

Overview IFRA Request a quote

  • Identifiers

    CAS number
    5729-47-5

    Molecular formula
    C5H6O2

    SMILES
    CC(=O)C=CC=O

    Safety labels

  • Odor profile

    Fragrance
    Sweet 70.82%
    Spicy 68.61%
    Pungent 67.86%
    Caramellic 57.39%
    Sharp 49.76%
    Nutty 47.35%
    Burnt 43.5%
    Herbal 41.87%
    Cinnamon 40.92%
    Ethereal 38.81%

     

    Flavor
    Sweet 51.84%
    Pungent 41.12%
    Almond 35.65%
    Ethereal 35.31%
    Brown 34.12%
    Caramel 31.09%
    Creamy 28.87%
    Cherry 28.85%
    Phenolic 28.06%
    Butter 25.95%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    -0.3

    pKa est.
    6.9 (neutral)

    Molecular weight
    98.1 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    221°C

    Flash point

    • 58.41 ˚C est.

  • Synonyms

    • DTXSID40878785
    • 5729-47-5
    • RefChem:912758
    • DTXCID301016817
    • 4-Oxo-2-pentenal
    • 4-oxopent-2-enal
    • pent-2-ene-1,4-dione
    • SCHEMBL3034748
    • SCHEMBL3335420
    • 5729-47-5

  • Applications

    4-Oxo-2-pentenal (CAS 5729-47-5) is a reactive α,β-unsaturated carbonyl compound that is mainly used as a chemical intermediate in synthesis. In fragrance and cosmetics, it is commonly evaluated as a building block for aroma formulations and flavor components. In industrial manufacturing, it can serve as a precursor to specialty monomers and polymers and as a functional reacting component in coatings and inks via conjugate addition chemistry. It is also used as an intermediate in pharmaceutical synthesis. Additionally, it finds use in polymer and plastic formulations and in adhesive systems where its carbonyl functionality enables crosslinking or further functionalization. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 273.97
    methanol 524.65
    isopropanol 161.6
    water 79.51
    ethyl acetate 132.09
    n-propanol 145.4
    acetone 217.4
    n-butanol 117.0
    acetonitrile 234.17
    DMF 644.82
    toluene 39.58
    isobutanol 94.3
    1,4-dioxane 230.33
    methyl acetate 195.85
    THF 179.83
    2-butanone 138.41
    n-pentanol 81.51
    sec-butanol 107.73
    n-hexane 11.11
    ethylene glycol 160.06
    NMP 370.82
    cyclohexane 7.09
    DMSO 339.5
    n-butyl acetate 49.3
    n-octanol 49.11
    chloroform 151.92
    n-propyl acetate 58.25
    acetic acid 218.03
    dichloromethane 175.05
    cyclohexanone 119.04
    propylene glycol 106.41
    isopropyl acetate 56.42
    DMAc 560.74
    2-ethoxyethanol 214.06
    isopentanol 92.53
    n-heptane 8.52
    ethyl formate 149.62
    1,2-dichloroethane 100.11
    n-hexanol 72.34
    2-methoxyethanol 434.01
    isobutyl acetate 33.86
    tetrachloromethane 32.06
    n-pentyl acetate 35.84
    transcutol 429.48
    n-heptanol 33.68
    ethylbenzene 27.29
    MIBK 55.62
    2-propoxyethanol 161.29
    tert-butanol 162.59
    MTBE 92.18
    2-butoxyethanol 79.32
    propionic acid 149.48
    o-xylene 39.41
    formic acid 251.61
    diethyl ether 101.77
    m-xylene 33.36
    p-xylene 34.84
    chlorobenzene 50.75
    dimethyl carbonate 77.63
    n-octane 4.55
    formamide 295.44
    cyclopentanone 147.29
    2-pentanone 98.15
    anisole 93.21
    cyclopentyl methyl ether 83.17
    gamma-butyrolactone 203.73
    1-methoxy-2-propanol 223.04
    pyridine 133.22
    3-pentanone 78.43
    furfural 223.43
    n-dodecane 5.23
    diethylene glycol 207.79
    diisopropyl ether 22.29
    tert-amyl alcohol 118.43
    acetylacetone 110.65
    n-hexadecane 5.49
    acetophenone 78.9
    methyl propionate 128.41
    isopentyl acetate 45.55
    trichloroethylene 159.95
    n-nonanol 41.57
    cyclohexanol 78.87
    benzyl alcohol 83.14
    2-ethylhexanol 42.49
    isooctanol 26.96
    dipropyl ether 42.33
    1,2-dichlorobenzene 51.4
    ethyl lactate 54.38
    propylene carbonate 100.35
    n-methylformamide 337.75
    2-pentanol 68.18
    n-pentane 10.64
    1-propoxy-2-propanol 92.47
    1-methoxy-2-propyl acetate 70.78
    2-(2-methoxypropoxy) propanol 107.1
    mesitylene 21.73
    ε-caprolactone 115.23
    p-cymene 20.64
    epichlorohydrin 177.53
    1,1,1-trichloroethane 78.77
    2-aminoethanol 185.92
    morpholine-4-carbaldehyde 387.32
    sulfolane 190.43
    2,2,4-trimethylpentane 6.9
    2-methyltetrahydrofuran 132.01
    n-hexyl acetate 61.1
    isooctane 4.44
    2-(2-butoxyethoxy)ethanol 131.35
    sec-butyl acetate 37.96
    tert-butyl acetate 56.55
    decalin 8.97
    glycerin 165.29
    diglyme 234.62
    acrylic acid 154.36
    isopropyl myristate 28.67
    n-butyric acid 125.17
    acetyl acetate 76.87
    di(2-ethylhexyl) phthalate 32.99
    ethyl propionate 65.89
    nitromethane 402.44
    1,2-diethoxyethane 91.82
    benzonitrile 86.82
    trioctyl phosphate 22.85
    1-bromopropane 60.9
    gamma-valerolactone 238.51
    n-decanol 31.28
    triethyl phosphate 34.71
    4-methyl-2-pentanol 39.99
    propionitrile 140.09
    vinylene carbonate 111.81
    1,1,2-trichlorotrifluoroethane 174.02
    DMS 70.72
    cumene 23.26
    2-octanol 25.0
    2-hexanone 61.72
    octyl acetate 36.49
    limonene 27.83
    1,2-dimethoxyethane 301.29
    ethyl orthosilicate 33.46
    tributyl phosphate 30.22
    diacetone alcohol 103.28
    N,N-dimethylaniline 75.01
    acrylonitrile 194.85
    aniline 84.42
    1,3-propanediol 197.26
    bromobenzene 42.33
    dibromomethane 97.68
    1,1,2,2-tetrachloroethane 117.4
    2-methyl-cyclohexyl acetate 40.27
    tetrabutyl urea 44.8
    diisobutyl methanol 26.32
    2-phenylethanol 60.7
    styrene 35.74
    dioctyl adipate 44.01
    dimethyl sulfate 134.12
    ethyl butyrate 46.77
    methyl lactate 101.41
    butyl lactate 41.11
    diethyl carbonate 40.02
    propanediol butyl ether 91.91
    triethyl orthoformate 38.91
    p-tert-butyltoluene 20.26
    methyl 4-tert-butylbenzoate 65.05
    morpholine 249.86
    tert-butylamine 94.88
    n-dodecanol 24.64
    dimethoxymethane 243.49
    ethylene carbonate 86.07
    cyrene 93.52
    2-ethoxyethyl acetate 64.95
    2-ethylhexyl acetate 35.95
    1,2,4-trichlorobenzene 66.3
    4-methylpyridine 146.15
    dibutyl ether 45.29
    2,6-dimethyl-4-heptanol 26.32
    DEF 194.14
    dimethyl isosorbide 134.9
    tetrachloroethylene 88.72
    eugenol 78.01
    triacetin 79.79
    span 80 69.27
    1,4-butanediol 89.57
    1,1-dichloroethane 97.91
    2-methyl-1-pentanol 69.38
    methyl formate 248.5
    2-methyl-1-butanol 87.94
    n-decane 7.85
    butyronitrile 114.59
    3,7-dimethyl-1-octanol 46.86
    1-chlorooctane 25.87
    1-chlorotetradecane 12.55
    n-nonane 7.47
    undecane 6.24
    tert-butylcyclohexane 9.73
    cyclooctane 3.4
    cyclopentanol 90.25
    tetrahydropyran 112.84
    tert-amyl methyl ether 74.24
    2,5,8-trioxanonane 180.31
    1-hexene 33.78
    2-isopropoxyethanol 116.33
    2,2,2-trifluoroethanol 119.66
    methyl butyrate 88.5

    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