Octa-3,5-dien-2-one

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  • Identifiers

    CAS number
    78468-46-9

    Molecular formula
    C8H12O

    SMILES
    CCC=CC=CC(=O)C

    Safety labels

    Irritant
    Irritant

    Retention indicies (RI)

    • Carbowax: 1514.0

  • Odor profile

    Green 86.34%
    Fruity 82.73%
    Fatty 71.4%
    Herbal 63.2%
    Earthy 60.99%
    Spicy 59.06%
    Sweet 54.55%
    Vegetable 52.75%
    Oily 52.32%
    Nutty 52.2%

    Scent© AI

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    8.89 (weak base)

    Molecular weight
    124.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    187°C

    Flash point est.
    60.18 ˚C

    Solubility expt.

    • insoluble in water; soluble in fats
    • Miscible at room temperature (in ethanol)

  • Synonyms

    • Octa-3,5-dien-2-one
    • 3,5-Octadien-2-one
    • DTXSID70865527
    • 30086-02-3
    • 3,5-octadienone
    • (E,Z)-3,5-octadien-2-one
    • octadien-2-one
    • 3,5-octadiene-2-one
    • 3,5-OCTANDIENONE
    • (Z,Z)-3,5-octadien-2-one
    • DTXCID10813926
    • LWRKMRFJEUFXIB-UHFFFAOYSA-N
    • 108793-59-5
    • 78468-46-9
    • NS00123332
    • 829-161-2

  • Applications

    Octa-3,5-dien-2-one (CAS 78468-46-9) is used primarily in fragrance and flavor applications at trace levels to impart fresh green/leafy, cucumber-like and subtly fruity facets, refreshing aldehydic, citrus, and herbal accords in fine fragrance, home care, and candles; in flavor creation it enhances authenticity in vegetable, green-tea, melon/apple, tropical, and dairy profiles and helps balance or mask fatty/oxidized notes; in analytics it serves as a GC–MS/HPLC reference standard to study lipid-oxidation volatiles, monitor process-related impurities in edible oils/foods, and assess off-odors from packaging and environmental VOCs; in synthesis and research, as a conjugated enone (Michael acceptor) it is a useful intermediate for conjugate additions, selective reductions, epoxidations, and pericyclic/photochemical transformations, and a model substrate for E/Z isomerization and structure–odor relationship studies.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1299.16
    methanol 1441.19
    isopropanol 913.84
    water 1.55
    ethyl acetate 721.4
    n-propanol 978.88
    acetone 1498.57
    n-butanol 951.47
    acetonitrile 824.91
    DMF 1686.38
    toluene 444.06
    isobutanol 698.12
    1,4-dioxane 1184.33
    methyl acetate 734.77
    THF 1573.1
    2-butanone 1016.15
    n-pentanol 641.29
    sec-butanol 827.63
    n-hexane 432.64
    ethylene glycol 336.37
    NMP 1481.65
    cyclohexane 309.13
    DMSO 1659.06
    n-butyl acetate 613.93
    n-octanol 321.05
    chloroform 1909.93
    n-propyl acetate 446.99
    acetic acid 956.82
    dichloromethane 1368.07
    cyclohexanone 1280.7
    propylene glycol 489.83
    isopropyl acetate 427.57
    DMAc 1233.44
    2-ethoxyethanol 585.02
    isopentanol 746.01
    n-heptane 130.47
    ethyl formate 366.22
    1,2-dichloroethane 903.11
    n-hexanol 797.78
    2-methoxyethanol 1051.28
    isobutyl acetate 305.02
    tetrachloromethane 390.36
    n-pentyl acetate 330.63
    transcutol 2556.39
    n-heptanol 252.32
    ethylbenzene 263.75
    MIBK 418.29
    2-propoxyethanol 909.52
    tert-butanol 1106.44
    MTBE 919.34
    2-butoxyethanol 395.35
    propionic acid 773.81
    o-xylene 274.92
    formic acid 287.04
    diethyl ether 977.03
    m-xylene 292.81
    p-xylene 297.11
    chlorobenzene 544.32
    dimethyl carbonate 224.43
    n-octane 39.07
    formamide 354.91
    cyclopentanone 1360.03
    2-pentanone 833.93
    anisole 467.2
    cyclopentyl methyl ether 908.55
    gamma-butyrolactone 1193.07
    1-methoxy-2-propanol 838.27
    pyridine 1063.59
    3-pentanone 616.06
    furfural 831.08
    n-dodecane 28.61
    diethylene glycol 618.52
    diisopropyl ether 252.47
    tert-amyl alcohol 959.43
    acetylacetone 710.81
    n-hexadecane 31.92
    acetophenone 399.11
    methyl propionate 594.7
    isopentyl acetate 529.48
    trichloroethylene 1576.39
    n-nonanol 257.23
    cyclohexanol 877.24
    benzyl alcohol 375.34
    2-ethylhexanol 438.28
    isooctanol 200.52
    dipropyl ether 451.33
    1,2-dichlorobenzene 454.95
    ethyl lactate 225.12
    propylene carbonate 587.89
    n-methylformamide 642.61
    2-pentanol 666.71
    n-pentane 240.98
    1-propoxy-2-propanol 649.89
    1-methoxy-2-propyl acetate 518.18
    2-(2-methoxypropoxy) propanol 479.36
    mesitylene 183.42
    ε-caprolactone 878.68
    p-cymene 148.33
    epichlorohydrin 1059.69
    1,1,1-trichloroethane 998.39
    2-aminoethanol 616.63
    morpholine-4-carbaldehyde 1059.04
    sulfolane 1481.46
    2,2,4-trimethylpentane 96.4
    2-methyltetrahydrofuran 1367.53
    n-hexyl acetate 559.8
    isooctane 68.88
    2-(2-butoxyethoxy)ethanol 645.54
    sec-butyl acetate 309.46
    tert-butyl acetate 499.37
    decalin 141.07
    glycerin 546.76
    diglyme 995.93
    acrylic acid 643.92
    isopropyl myristate 187.67
    n-butyric acid 903.72
    acetyl acetate 395.46
    di(2-ethylhexyl) phthalate 199.45
    ethyl propionate 394.24
    nitromethane 1074.32
    1,2-diethoxyethane 729.47
    benzonitrile 510.39
    trioctyl phosphate 135.2
    1-bromopropane 803.12
    gamma-valerolactone 1170.58
    n-decanol 182.02
    triethyl phosphate 174.22
    4-methyl-2-pentanol 317.08
    propionitrile 682.79
    vinylene carbonate 503.69
    1,1,2-trichlorotrifluoroethane 963.62
    DMS 404.4
    cumene 172.26
    2-octanol 189.93
    2-hexanone 622.86
    octyl acetate 240.91
    limonene 274.22
    1,2-dimethoxyethane 960.87
    ethyl orthosilicate 183.99
    tributyl phosphate 191.41
    diacetone alcohol 600.89
    N,N-dimethylaniline 331.8
    acrylonitrile 720.14
    aniline 608.31
    1,3-propanediol 633.09
    bromobenzene 567.69
    dibromomethane 1116.88
    1,1,2,2-tetrachloroethane 1470.53
    2-methyl-cyclohexyl acetate 327.23
    tetrabutyl urea 244.11
    diisobutyl methanol 216.27
    2-phenylethanol 402.41
    styrene 358.16
    dioctyl adipate 285.17
    dimethyl sulfate 399.86
    ethyl butyrate 364.07
    methyl lactate 318.45
    butyl lactate 291.62
    diethyl carbonate 235.97
    propanediol butyl ether 517.53
    triethyl orthoformate 256.53
    p-tert-butyltoluene 147.15
    methyl 4-tert-butylbenzoate 323.93
    morpholine 1487.93
    tert-butylamine 778.4
    n-dodecanol 134.91
    dimethoxymethane 667.25
    ethylene carbonate 421.77
    cyrene 374.83
    2-ethoxyethyl acetate 424.29
    2-ethylhexyl acetate 419.67
    1,2,4-trichlorobenzene 543.41
    4-methylpyridine 1036.6
    dibutyl ether 428.93
    2,6-dimethyl-4-heptanol 216.27
    DEF 917.81
    dimethyl isosorbide 635.3
    tetrachloroethylene 934.79
    eugenol 335.34
    triacetin 468.75
    span 80 456.57
    1,4-butanediol 274.53
    1,1-dichloroethane 1025.15
    2-methyl-1-pentanol 560.75
    methyl formate 413.86
    2-methyl-1-butanol 763.07
    n-decane 51.82
    butyronitrile 718.06
    3,7-dimethyl-1-octanol 331.51
    1-chlorooctane 221.76
    1-chlorotetradecane 77.33
    n-nonane 56.3
    undecane 36.89
    tert-butylcyclohexane 134.14
    cyclooctane 96.08
    cyclopentanol 826.28
    tetrahydropyran 1398.15
    tert-amyl methyl ether 658.09
    2,5,8-trioxanonane 685.19
    1-hexene 889.83
    2-isopropoxyethanol 445.36
    2,2,2-trifluoroethanol 245.41
    methyl butyrate 532.97

    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

Botanical

Name CAS Botanical Proportion
Lemon balm (Finland) 8014-71-9 Melissa officinalis L., fam. Lamiaceae (Labiatae) 0.4%