4-Oxohept-2-enal

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  • Identifiers

    CAS number
    55764-42-6

    Molecular formula
    C7H10O2

    SMILES
    CCCC(=O)C=CC=O

    Safety labels

  • Odor profile

    Fragrance
    Pungent 55.98%
    Sweet 53.46%
    Caramellic 52.72%
    Spicy 50.95%
    Green 47.01%
    Metallic 45.04%
    Nutty 43.32%
    Earthy 42.81%
    Buttery 41.08%
    Herbal 40.69%

     

    Flavor
    Sweet 39.1%
    Caramel 37.9%
    Pungent 30.08%
    Fruity 27.31%
    Butter 26.42%
    Nutty 26.24%
    Ethereal 25.84%
    Buttery 25.11%
    Creamy 24.43%
    Brown 24.0%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.5

    pKa est.
    7.69 (neutral)

    Molecular weight
    126.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    219°C

    Flash point

    • 78.01 ˚C est.

  • Synonyms

    • 4-Oxohept-2-enal
    • 55764-42-6
    • SCHEMBL10709205
    • SCHEMBL11841987
    • DTXSID60707083
    • 55764-42-6

  • Applications

    4-Oxohept-2-enal (CAS 55764-42-6) is regarded as a synthetic chemical intermediate with practical applications across several sectors: as an odorant and building block for aroma compounds in the perfumery industry; evaluated for use in flavor applications at controlled levels; in cosmetics and personal care as a fragrance intermediate; as a building block for the synthesis of intermediates in pharmaceutical and agricultural industries; in polymers, coatings, and inks as a reactive aldehyde building block for resin systems, coatings formulations, and ink chemistries within formulation limits; and used in research and development to access new intermediates, subject to local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 764.22
    methanol 1215.79
    isopropanol 423.23
    water 2.29
    ethyl acetate 742.68
    n-propanol 452.36
    acetone 2189.2
    n-butanol 413.86
    acetonitrile 1354.23
    DMF 2667.92
    toluene 269.86
    isobutanol 307.73
    1,4-dioxane 750.44
    methyl acetate 950.89
    THF 1280.06
    2-butanone 1198.66
    n-pentanol 299.43
    sec-butanol 364.51
    n-hexane 66.62
    ethylene glycol 220.33
    NMP 2359.45
    cyclohexane 65.64
    DMSO 3847.21
    n-butyl acetate 680.98
    n-octanol 152.97
    chloroform 1202.42
    n-propyl acetate 547.2
    acetic acid 1095.98
    dichloromethane 1752.46
    cyclohexanone 1397.76
    propylene glycol 205.78
    isopropyl acetate 317.82
    DMAc 1422.1
    2-ethoxyethanol 494.54
    isopentanol 357.93
    n-heptane 29.32
    ethyl formate 605.75
    1,2-dichloroethane 1260.47
    n-hexanol 292.39
    2-methoxyethanol 906.67
    isobutyl acetate 259.19
    tetrachloromethane 193.19
    n-pentyl acetate 296.84
    transcutol 2423.08
    n-heptanol 102.7
    ethylbenzene 199.5
    MIBK 349.35
    2-propoxyethanol 507.46
    tert-butanol 476.63
    MTBE 412.43
    2-butoxyethanol 247.24
    propionic acid 673.51
    o-xylene 201.94
    formic acid 481.56
    diethyl ether 444.27
    m-xylene 202.13
    p-xylene 247.85
    chlorobenzene 600.57
    dimethyl carbonate 292.82
    n-octane 11.58
    formamide 851.91
    cyclopentanone 1855.2
    2-pentanone 796.57
    anisole 430.3
    cyclopentyl methyl ether 588.22
    gamma-butyrolactone 1937.72
    1-methoxy-2-propanol 571.54
    pyridine 1093.57
    3-pentanone 567.57
    furfural 1519.31
    n-dodecane 10.12
    diethylene glycol 439.94
    diisopropyl ether 106.62
    tert-amyl alcohol 406.71
    acetylacetone 846.11
    n-hexadecane 12.04
    acetophenone 512.34
    methyl propionate 649.31
    isopentyl acetate 481.48
    trichloroethylene 2397.1
    n-nonanol 120.29
    cyclohexanol 390.79
    benzyl alcohol 355.72
    2-ethylhexanol 190.23
    isooctanol 88.35
    dipropyl ether 209.92
    1,2-dichlorobenzene 549.94
    ethyl lactate 217.71
    propylene carbonate 886.2
    n-methylformamide 1283.05
    2-pentanol 266.55
    n-pentane 43.94
    1-propoxy-2-propanol 379.47
    1-methoxy-2-propyl acetate 457.5
    2-(2-methoxypropoxy) propanol 359.38
    mesitylene 119.8
    ε-caprolactone 991.03
    p-cymene 112.18
    epichlorohydrin 1665.09
    1,1,1-trichloroethane 848.6
    2-aminoethanol 330.59
    morpholine-4-carbaldehyde 1274.38
    sulfolane 2560.54
    2,2,4-trimethylpentane 27.05
    2-methyltetrahydrofuran 1069.73
    n-hexyl acetate 470.3
    isooctane 19.21
    2-(2-butoxyethoxy)ethanol 494.22
    sec-butyl acetate 278.29
    tert-butyl acetate 352.48
    decalin 48.51
    glycerin 292.08
    diglyme 917.62
    acrylic acid 718.04
    isopropyl myristate 139.96
    n-butyric acid 676.35
    acetyl acetate 403.55
    di(2-ethylhexyl) phthalate 154.65
    ethyl propionate 404.47
    nitromethane 2478.88
    1,2-diethoxyethane 558.47
    benzonitrile 648.29
    trioctyl phosphate 101.04
    1-bromopropane 582.1
    gamma-valerolactone 1536.35
    n-decanol 85.94
    triethyl phosphate 166.82
    4-methyl-2-pentanol 141.05
    propionitrile 680.09
    vinylene carbonate 775.39
    1,1,2-trichlorotrifluoroethane 972.47
    DMS 465.99
    cumene 124.93
    2-octanol 87.23
    2-hexanone 607.62
    octyl acetate 185.79
    limonene 168.22
    1,2-dimethoxyethane 857.92
    ethyl orthosilicate 151.05
    tributyl phosphate 165.83
    diacetone alcohol 468.74
    N,N-dimethylaniline 278.04
    acrylonitrile 1147.68
    aniline 417.97
    1,3-propanediol 412.71
    bromobenzene 609.61
    dibromomethane 1069.05
    1,1,2,2-tetrachloroethane 1479.18
    2-methyl-cyclohexyl acetate 281.94
    tetrabutyl urea 225.1
    diisobutyl methanol 107.15
    2-phenylethanol 308.01
    styrene 293.08
    dioctyl adipate 241.09
    dimethyl sulfate 628.42
    ethyl butyrate 378.55
    methyl lactate 296.15
    butyl lactate 279.02
    diethyl carbonate 257.18
    propanediol butyl ether 363.07
    triethyl orthoformate 206.82
    p-tert-butyltoluene 99.83
    methyl 4-tert-butylbenzoate 289.32
    morpholine 972.53
    tert-butylamine 280.7
    n-dodecanol 64.8
    dimethoxymethane 685.26
    ethylene carbonate 557.32
    cyrene 348.34
    2-ethoxyethyl acetate 471.12
    2-ethylhexyl acetate 373.51
    1,2,4-trichlorobenzene 621.7
    4-methylpyridine 1143.22
    dibutyl ether 242.3
    2,6-dimethyl-4-heptanol 107.15
    DEF 998.94
    dimethyl isosorbide 593.12
    tetrachloroethylene 940.6
    eugenol 314.46
    triacetin 446.41
    span 80 278.07
    1,4-butanediol 184.86
    1,1-dichloroethane 1026.18
    2-methyl-1-pentanol 293.86
    methyl formate 964.66
    2-methyl-1-butanol 344.25
    n-decane 17.65
    butyronitrile 670.45
    3,7-dimethyl-1-octanol 175.42
    1-chlorooctane 113.3
    1-chlorotetradecane 39.64
    n-nonane 18.51
    undecane 12.87
    tert-butylcyclohexane 41.53
    cyclooctane 20.87
    cyclopentanol 526.13
    tetrahydropyran 784.92
    tert-amyl methyl ether 306.08
    2,5,8-trioxanonane 575.51
    1-hexene 245.27
    2-isopropoxyethanol 326.8
    2,2,2-trifluoroethanol 342.19
    methyl butyrate 652.01

    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