3-Ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl acetate

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  • Identifiers

    CAS number
    79507-89-4

    Molecular formula
    C12H18O3

    SMILES
    CC(=C)C(=O)C(C=C)C(C)(C)OC(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 64.7%
    Woody 43.94%
    Floral 41.52%
    Herbal 34.13%
    Berry 31.14%
    Fresh 31.08%
    Dry 30.95%
    Mint 27.01%
    Citrus 26.93%
    Grape 26.71%

     

    Flavor
    Fruity 40.55%
    Bitter 25.72%
    Bergamot 24.02%
    Berry 23.99%
    Light 21.29%
    Broom 20.82%
    Heather 20.67%
    Genet 20.18%
    Ocimene 19.99%
    Mouldy 19.93%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    7.85 (neutral)

    Molecular weight
    210.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    239°C

    Flash point

    • 91.94 ˚C est.

  • Synonyms

    • 3-Ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl acetate
    • DTXSID801187766
    • 79507-89-4
    • 4-[1-(Acetyloxy)-1-methylethyl]-2-methyl-1,5-hexadien-3-one
    • 79507-89-4

  • Applications

    3-Ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl acetate (CAS 79507-89-4) is primarily encountered as an aroma chemical intermediate and reactive monomer for specialty formulations. In perfumery and cosmetics, it may function as a fragrance ingredient or precursor, contributing to complex scent profiles and enabling controlled fragrance release. In polymer-related applications, the vinyl and acetate functionalities suggest it can act as a monomer or co-monomer for vinyl polymers, as well as a reactive diluent or crosslinking component in coatings and inks. It may also find use in niche adhesives where functionalized esters improve adhesion or cure chemistry. Additionally, as an industrial intermediate, it can participate in multi-step syntheses to access more complex specialty chemicals, subject to formulation limits and regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 912.9
    methanol 1246.73
    isopropanol 920.37
    water 7.56
    ethyl acetate 1416.59
    n-propanol 940.27
    acetone 1814.56
    n-butanol 937.74
    acetonitrile 1183.89
    DMF 2686.26
    toluene 1365.64
    isobutanol 892.88
    1,4-dioxane 1556.0
    methyl acetate 1573.79
    THF 2986.84
    2-butanone 1736.17
    n-pentanol 672.02
    sec-butanol 1118.5
    n-hexane 359.74
    ethylene glycol 202.34
    NMP 3186.62
    cyclohexane 429.54
    DMSO 1197.7
    n-butyl acetate 585.61
    n-octanol 326.0
    chloroform 2426.65
    n-propyl acetate 596.15
    acetic acid 1110.73
    dichloromethane 1974.56
    cyclohexanone 2499.21
    propylene glycol 339.86
    isopropyl acetate 823.01
    DMAc 3098.02
    2-ethoxyethanol 733.18
    isopentanol 846.83
    n-heptane 93.91
    ethyl formate 891.74
    1,2-dichloroethane 1428.15
    n-hexanol 842.49
    2-methoxyethanol 1287.76
    isobutyl acetate 396.58
    tetrachloromethane 484.13
    n-pentyl acetate 411.3
    transcutol 944.97
    n-heptanol 253.06
    ethylbenzene 664.05
    MIBK 768.46
    2-propoxyethanol 987.6
    tert-butanol 1172.67
    MTBE 1428.51
    2-butoxyethanol 338.03
    propionic acid 999.49
    o-xylene 809.63
    formic acid 525.17
    diethyl ether 1468.48
    m-xylene 914.31
    p-xylene 716.9
    chlorobenzene 1086.13
    dimethyl carbonate 553.12
    n-octane 43.64
    formamide 484.46
    cyclopentanone 2441.58
    2-pentanone 1466.9
    anisole 773.93
    cyclopentyl methyl ether 2150.22
    gamma-butyrolactone 2426.07
    1-methoxy-2-propanol 1038.5
    pyridine 1511.15
    3-pentanone 1330.26
    furfural 1478.46
    n-dodecane 26.49
    diethylene glycol 558.5
    diisopropyl ether 419.69
    tert-amyl alcohol 1287.96
    acetylacetone 1195.96
    n-hexadecane 30.99
    acetophenone 729.52
    methyl propionate 1348.28
    isopentyl acetate 504.25
    trichloroethylene 2457.2
    n-nonanol 253.09
    cyclohexanol 1486.11
    benzyl alcohol 627.18
    2-ethylhexanol 404.96
    isooctanol 195.86
    dipropyl ether 377.2
    1,2-dichlorobenzene 767.04
    ethyl lactate 280.15
    propylene carbonate 1150.41
    n-methylformamide 1254.4
    2-pentanol 783.97
    n-pentane 273.33
    1-propoxy-2-propanol 509.45
    1-methoxy-2-propyl acetate 585.94
    2-(2-methoxypropoxy) propanol 328.82
    mesitylene 448.12
    ε-caprolactone 2000.02
    p-cymene 198.89
    epichlorohydrin 2242.91
    1,1,1-trichloroethane 1604.78
    2-aminoethanol 408.81
    morpholine-4-carbaldehyde 1802.94
    sulfolane 2141.5
    2,2,4-trimethylpentane 145.49
    2-methyltetrahydrofuran 2708.2
    n-hexyl acetate 737.85
    isooctane 74.74
    2-(2-butoxyethoxy)ethanol 388.34
    sec-butyl acetate 484.81
    tert-butyl acetate 786.46
    decalin 205.78
    glycerin 424.58
    diglyme 744.54
    acrylic acid 760.85
    isopropyl myristate 182.07
    n-butyric acid 1156.31
    acetyl acetate 750.06
    di(2-ethylhexyl) phthalate 189.45
    ethyl propionate 689.82
    nitromethane 1954.44
    1,2-diethoxyethane 369.77
    benzonitrile 743.87
    trioctyl phosphate 139.03
    1-bromopropane 1222.94
    gamma-valerolactone 2444.02
    n-decanol 162.13
    triethyl phosphate 201.48
    4-methyl-2-pentanol 395.73
    propionitrile 954.29
    vinylene carbonate 997.3
    1,1,2-trichlorotrifluoroethane 1173.33
    DMS 584.72
    cumene 368.03
    2-octanol 222.38
    2-hexanone 764.56
    octyl acetate 254.75
    limonene 340.54
    1,2-dimethoxyethane 1182.97
    ethyl orthosilicate 195.42
    tributyl phosphate 183.54
    diacetone alcohol 771.72
    N,N-dimethylaniline 540.65
    acrylonitrile 1030.4
    aniline 1063.54
    1,3-propanediol 617.88
    bromobenzene 1092.4
    dibromomethane 1494.36
    1,1,2,2-tetrachloroethane 2005.88
    2-methyl-cyclohexyl acetate 352.42
    tetrabutyl urea 240.67
    diisobutyl methanol 153.11
    2-phenylethanol 541.0
    styrene 699.53
    dioctyl adipate 233.24
    dimethyl sulfate 906.56
    ethyl butyrate 384.77
    methyl lactate 508.44
    butyl lactate 270.46
    diethyl carbonate 240.07
    propanediol butyl ether 343.75
    triethyl orthoformate 250.86
    p-tert-butyltoluene 191.7
    methyl 4-tert-butylbenzoate 408.39
    morpholine 2070.15
    tert-butylamine 696.1
    n-dodecanol 110.48
    dimethoxymethane 1354.22
    ethylene carbonate 897.13
    cyrene 471.12
    2-ethoxyethyl acetate 468.15
    2-ethylhexyl acetate 445.32
    1,2,4-trichlorobenzene 927.01
    4-methylpyridine 2219.47
    dibutyl ether 318.67
    2,6-dimethyl-4-heptanol 153.11
    DEF 1749.82
    dimethyl isosorbide 590.69
    tetrachloroethylene 1306.2
    eugenol 323.45
    triacetin 458.4
    span 80 290.88
    1,4-butanediol 278.69
    1,1-dichloroethane 1773.47
    2-methyl-1-pentanol 680.02
    methyl formate 1102.88
    2-methyl-1-butanol 1004.2
    n-decane 57.91
    butyronitrile 1005.56
    3,7-dimethyl-1-octanol 259.66
    1-chlorooctane 269.07
    1-chlorotetradecane 72.4
    n-nonane 65.91
    undecane 36.85
    tert-butylcyclohexane 169.24
    cyclooctane 147.44
    cyclopentanol 1385.88
    tetrahydropyran 2428.66
    tert-amyl methyl ether 1274.85
    2,5,8-trioxanonane 434.14
    1-hexene 840.57
    2-isopropoxyethanol 498.86
    2,2,2-trifluoroethanol 486.01
    methyl butyrate 874.84

    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