2,4-hexadienal, (E,Z)-

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  • Identifiers

    CAS number
    53398-76-8

    Molecular formula
    C6H8O

    SMILES
    C/C=C\C=C\C=O

    Safety labels

  • Odor profile

    Fragrance
    Green 87.95%
    Fruity 82.39%
    Spicy 73.49%
    Sweet 70.63%
    Fatty 63.91%
    Pungent 58.46%
    Aldehydic 56.03%
    Vegetable 51.79%
    Herbal 49.98%
    Cinnamon 49.28%

     

    Flavor
    Sweet 70.34%
    Green 64.69%
    Spicy 50.43%
    Floral 46.46%
    Citrus 43.69%
    Cinnamon 37.7%
    Almond 36.69%
    Nutty 33.63%
    Cherry 31.29%
    Pungent 29.39%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    7.56 (neutral)

    Molecular weight
    96.13 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    162°C

    Flash point

    • 49.28 ˚C est.

  • Synonyms

    • 2,4-Hexadienal, (E,Z)-
    • RefChem:443895
    • 2,4-Hexadienal, (2E,4Z)-
    • (2E,4Z)-hexa-2,4-dienal
    • 53398-76-8
    • (E,Z)-2,4-Hexadienal
    • PZH36QTK6N
    • trans,cis-2,4-Hexandienal
    • NSC-16184
    • NSC-68096
    • UNII-PZH36QTK6N
    • SCHEMBL229192
    • Hexa-trans-2-cis-4-dien-1-al
    • DTXSID70886050
    • TRANS,CIS-2,4-HEXADIENAL
    • TRANS-2,CIS-4-HEXADIENAL
    • NSC16184
    • NSC68096
    • HEXADIENAL, 2,4-(TRANS, CIS)
    • InChI=1/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3/b3-2-,5-4
    • 53398-76-8

  • Applications

    2,4-hexadienal, (E,Z)- (CAS 53398-76-8) is an unsaturated aldehyde with conjugated double bonds, broadly used as an odorant and fragrance ingredient in perfumery and as a flavor precursor in flavor chemistry. In practical applications, it is typically used as an odorant in cosmetics and personal care products, as a fragrance additive in household and cleaning products, and as an intermediate in industrial manufacturing of fragrance- and flavor-related chemicals; it may also serve as a fragrance additive in coatings and inks.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1073.73
    methanol 759.36
    isopropanol 719.71
    water 0.74
    ethyl acetate 1252.98
    n-propanol 726.01
    acetone 1874.89
    n-butanol 702.78
    acetonitrile 1025.15
    DMF 1731.08
    toluene 256.32
    isobutanol 497.66
    1,4-dioxane 1083.23
    methyl acetate 1029.23
    THF 1987.64
    2-butanone 1229.28
    n-pentanol 400.54
    sec-butanol 568.32
    n-hexane 126.55
    ethylene glycol 198.14
    NMP 1677.87
    cyclohexane 162.78
    DMSO 2258.33
    n-butyl acetate 817.87
    n-octanol 221.91
    chloroform 1561.1
    n-propyl acetate 548.02
    acetic acid 1010.68
    dichloromethane 2075.22
    cyclohexanone 1379.56
    propylene glycol 249.81
    isopropyl acetate 514.28
    DMAc 780.15
    2-ethoxyethanol 446.0
    isopentanol 483.61
    n-heptane 111.49
    ethyl formate 547.19
    1,2-dichloroethane 1381.05
    n-hexanol 558.01
    2-methoxyethanol 904.87
    isobutyl acetate 294.96
    tetrachloromethane 261.8
    n-pentyl acetate 315.61
    transcutol 2168.01
    n-heptanol 180.25
    ethylbenzene 151.99
    MIBK 424.3
    2-propoxyethanol 724.96
    tert-butanol 701.13
    MTBE 589.27
    2-butoxyethanol 328.02
    propionic acid 784.58
    o-xylene 158.98
    formic acid 196.47
    diethyl ether 878.94
    m-xylene 189.28
    p-xylene 179.14
    chlorobenzene 481.22
    dimethyl carbonate 282.71
    n-octane 34.79
    formamide 356.07
    cyclopentanone 1987.2
    2-pentanone 1009.8
    anisole 356.59
    cyclopentyl methyl ether 858.41
    gamma-butyrolactone 2057.26
    1-methoxy-2-propanol 698.74
    pyridine 987.19
    3-pentanone 665.82
    furfural 1056.88
    n-dodecane 27.88
    diethylene glycol 489.01
    diisopropyl ether 201.94
    tert-amyl alcohol 528.1
    acetylacetone 919.32
    n-hexadecane 31.55
    acetophenone 328.33
    methyl propionate 851.52
    isopentyl acetate 545.33
    trichloroethylene 2254.92
    n-nonanol 182.85
    cyclohexanol 562.25
    benzyl alcohol 240.21
    2-ethylhexanol 307.53
    isooctanol 143.83
    dipropyl ether 473.73
    1,2-dichlorobenzene 407.79
    ethyl lactate 210.72
    propylene carbonate 880.31
    n-methylformamide 812.03
    2-pentanol 476.98
    n-pentane 123.45
    1-propoxy-2-propanol 566.66
    1-methoxy-2-propyl acetate 565.06
    2-(2-methoxypropoxy) propanol 373.3
    mesitylene 127.11
    ε-caprolactone 976.5
    p-cymene 128.81
    epichlorohydrin 1692.4
    1,1,1-trichloroethane 1064.58
    2-aminoethanol 351.72
    morpholine-4-carbaldehyde 1035.95
    sulfolane 2243.5
    2,2,4-trimethylpentane 47.98
    2-methyltetrahydrofuran 1577.6
    n-hexyl acetate 500.71
    isooctane 46.06
    2-(2-butoxyethoxy)ethanol 523.15
    sec-butyl acetate 318.44
    tert-butyl acetate 496.27
    decalin 69.94
    glycerin 295.78
    diglyme 916.89
    acrylic acid 616.83
    isopropyl myristate 182.93
    n-butyric acid 1014.44
    acetyl acetate 516.62
    di(2-ethylhexyl) phthalate 154.02
    ethyl propionate 470.52
    nitromethane 1757.62
    1,2-diethoxyethane 681.95
    benzonitrile 417.47
    trioctyl phosphate 127.48
    1-bromopropane 865.61
    gamma-valerolactone 1551.55
    n-decanol 140.95
    triethyl phosphate 173.95
    4-methyl-2-pentanol 214.45
    propionitrile 676.4
    vinylene carbonate 671.82
    1,1,2-trichlorotrifluoroethane 861.2
    DMS 413.38
    cumene 104.67
    2-octanol 139.71
    2-hexanone 583.87
    octyl acetate 228.15
    limonene 229.66
    1,2-dimethoxyethane 800.1
    ethyl orthosilicate 166.75
    tributyl phosphate 167.93
    diacetone alcohol 566.55
    N,N-dimethylaniline 213.63
    acrylonitrile 834.36
    aniline 342.59
    1,3-propanediol 505.72
    bromobenzene 535.22
    dibromomethane 1325.7
    1,1,2,2-tetrachloroethane 1419.38
    2-methyl-cyclohexyl acetate 304.55
    tetrabutyl urea 218.14
    diisobutyl methanol 186.24
    2-phenylethanol 294.72
    styrene 218.11
    dioctyl adipate 265.17
    dimethyl sulfate 471.18
    ethyl butyrate 511.08
    methyl lactate 298.13
    butyl lactate 238.94
    diethyl carbonate 303.31
    propanediol butyl ether 355.74
    triethyl orthoformate 281.16
    p-tert-butyltoluene 122.64
    methyl 4-tert-butylbenzoate 278.31
    morpholine 1331.99
    tert-butylamine 442.78
    n-dodecanol 111.49
    dimethoxymethane 779.24
    ethylene carbonate 526.49
    cyrene 295.87
    2-ethoxyethyl acetate 457.26
    2-ethylhexyl acetate 409.52
    1,2,4-trichlorobenzene 454.99
    4-methylpyridine 795.99
    dibutyl ether 351.77
    2,6-dimethyl-4-heptanol 186.24
    DEF 914.75
    dimethyl isosorbide 633.0
    tetrachloroethylene 884.92
    eugenol 287.4
    triacetin 418.43
    span 80 353.09
    1,4-butanediol 180.02
    1,1-dichloroethane 1313.28
    2-methyl-1-pentanol 324.85
    methyl formate 626.37
    2-methyl-1-butanol 466.69
    n-decane 44.63
    butyronitrile 737.77
    3,7-dimethyl-1-octanol 227.66
    1-chlorooctane 185.39
    1-chlorotetradecane 74.59
    n-nonane 47.05
    undecane 34.72
    tert-butylcyclohexane 67.73
    cyclooctane 50.58
    cyclopentanol 761.18
    tetrahydropyran 1360.11
    tert-amyl methyl ether 409.64
    2,5,8-trioxanonane 613.59
    1-hexene 390.17
    2-isopropoxyethanol 335.94
    2,2,2-trifluoroethanol 247.77
    methyl butyrate 656.49

    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