6,10-Dimethylundeca-2,5,9-trien-4-one

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  • Identifiers

    CAS number
    116036-01-2

    Molecular formula
    C13H20O

    SMILES
    CC=CC(=O)C=C(C)CCC=C(C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 83.6%
    Floral 66.41%
    Sweet 64.83%
    Rose 59.62%
    Citrus 57.1%
    Woody 56.5%
    Herbal 56.12%
    Green 53.87%
    Fresh 48.96%
    Spicy 46.1%

     

    Flavor
    Sweet 56.33%
    Spicy 38.94%
    Herbal 35.75%
    Green 34.46%
    Dry 34.33%
    Citrus 32.61%
    Woody 30.85%
    Lemon 26.34%
    Mint 24.74%
    Floral 24.32%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.1

    pKa est.
    8.92 (weak base)

    Molecular weight
    192.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    254°C

    Flash point

    • 111.4 ˚C est.

  • Synonyms

    • 116036-01-2
    • 6,10-Dimethylundeca-2,5,9-trien-4-one
    • SCHEMBL11466433
    • DTXSID60709421
    • 6,10-dimethyl-4-oxo-2,5,9-undecatrien
    • 6,10-dimethyl-4-oxo-2,5,9-undecatriene
    • 116036-01-2

  • Applications

    6,10-Dimethylundeca-2,5,9-trien-4-one (CAS 116036-01-2) is a ketone with conjugated triene functionality that is used as a fragrance-related intermediate in perfumery and cosmetics, where it can serve as an odorant or a building block for aroma compounds; it may also be evaluated as a flavor precursor in flavor development programs. In industrial manufacturing, it is commonly employed as a reactive intermediate or starting material for the synthesis of more complex organic compounds. In household products, it can appear as a scent ingredient in cleaners and detergents. In research and development, it is used as a reference compound for exploring structure-odor relationships, with use governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 806.27
    methanol 674.39
    isopropanol 736.76
    water 0.19
    ethyl acetate 583.64
    n-propanol 628.87
    acetone 640.3
    n-butanol 759.75
    acetonitrile 472.27
    DMF 568.55
    toluene 403.28
    isobutanol 537.86
    1,4-dioxane 1165.73
    methyl acetate 393.4
    THF 1524.23
    2-butanone 582.14
    n-pentanol 526.39
    sec-butanol 687.97
    n-hexane 518.78
    ethylene glycol 55.61
    NMP 531.84
    cyclohexane 531.15
    DMSO 421.14
    n-butyl acetate 720.88
    n-octanol 374.99
    chloroform 1564.13
    n-propyl acetate 391.03
    acetic acid 351.32
    dichloromethane 999.22
    cyclohexanone 908.78
    propylene glycol 182.44
    isopropyl acetate 386.13
    DMAc 452.64
    2-ethoxyethanol 354.32
    isopentanol 624.5
    n-heptane 302.16
    ethyl formate 290.04
    1,2-dichloroethane 624.97
    n-hexanol 934.19
    2-methoxyethanol 546.05
    isobutyl acetate 295.0
    tetrachloromethane 249.09
    n-pentyl acetate 342.3
    transcutol 1404.04
    n-heptanol 350.3
    ethylbenzene 278.94
    MIBK 362.29
    2-propoxyethanol 744.39
    tert-butanol 916.24
    MTBE 786.83
    2-butoxyethanol 400.56
    propionic acid 316.7
    o-xylene 255.24
    formic acid 65.62
    diethyl ether 818.97
    m-xylene 313.01
    p-xylene 341.21
    chlorobenzene 423.39
    dimethyl carbonate 109.7
    n-octane 96.04
    formamide 84.61
    cyclopentanone 768.67
    2-pentanone 582.08
    anisole 373.88
    cyclopentyl methyl ether 758.53
    gamma-butyrolactone 643.91
    1-methoxy-2-propanol 518.47
    pyridine 691.58
    3-pentanone 367.46
    furfural 506.77
    n-dodecane 58.08
    diethylene glycol 300.71
    diisopropyl ether 293.99
    tert-amyl alcohol 752.52
    acetylacetone 416.04
    n-hexadecane 66.41
    acetophenone 299.56
    methyl propionate 316.82
    isopentyl acetate 596.61
    trichloroethylene 1120.46
    n-nonanol 320.53
    cyclohexanol 754.25
    benzyl alcohol 303.33
    2-ethylhexanol 546.52
    isooctanol 271.43
    dipropyl ether 639.45
    1,2-dichlorobenzene 357.57
    ethyl lactate 174.3
    propylene carbonate 443.55
    n-methylformamide 203.21
    2-pentanol 606.22
    n-pentane 313.02
    1-propoxy-2-propanol 689.95
    1-methoxy-2-propyl acetate 472.58
    2-(2-methoxypropoxy) propanol 398.59
    mesitylene 214.87
    ε-caprolactone 674.74
    p-cymene 216.05
    epichlorohydrin 805.45
    1,1,1-trichloroethane 785.2
    2-aminoethanol 192.23
    morpholine-4-carbaldehyde 554.01
    sulfolane 609.2
    2,2,4-trimethylpentane 108.64
    2-methyltetrahydrofuran 1177.81
    n-hexyl acetate 557.51
    isooctane 102.3
    2-(2-butoxyethoxy)ethanol 545.0
    sec-butyl acetate 293.12
    tert-butyl acetate 424.74
    decalin 177.77
    glycerin 162.94
    diglyme 816.94
    acrylic acid 195.88
    isopropyl myristate 239.43
    n-butyric acid 633.6
    acetyl acetate 280.53
    di(2-ethylhexyl) phthalate 199.27
    ethyl propionate 311.35
    nitromethane 379.38
    1,2-diethoxyethane 652.83
    benzonitrile 406.09
    trioctyl phosphate 152.71
    1-bromopropane 635.06
    gamma-valerolactone 812.68
    n-decanol 237.99
    triethyl phosphate 182.06
    4-methyl-2-pentanol 317.25
    propionitrile 431.72
    vinylene carbonate 356.52
    1,1,2-trichlorotrifluoroethane 458.06
    DMS 277.37
    cumene 210.38
    2-octanol 272.67
    2-hexanone 485.93
    octyl acetate 292.78
    limonene 366.09
    1,2-dimethoxyethane 761.44
    ethyl orthosilicate 194.84
    tributyl phosphate 189.5
    diacetone alcohol 421.29
    N,N-dimethylaniline 277.33
    acrylonitrile 326.02
    aniline 396.03
    1,3-propanediol 311.81
    bromobenzene 461.51
    dibromomethane 849.2
    1,1,2,2-tetrachloroethane 1043.74
    2-methyl-cyclohexyl acetate 361.42
    tetrabutyl urea 238.34
    diisobutyl methanol 283.43
    2-phenylethanol 398.41
    styrene 307.77
    dioctyl adipate 299.61
    dimethyl sulfate 135.63
    ethyl butyrate 430.92
    methyl lactate 151.73
    butyl lactate 267.64
    diethyl carbonate 272.49
    propanediol butyl ether 398.14
    triethyl orthoformate 307.17
    p-tert-butyltoluene 208.87
    methyl 4-tert-butylbenzoate 312.75
    morpholine 1326.84
    tert-butylamine 754.36
    n-dodecanol 188.12
    dimethoxymethane 422.2
    ethylene carbonate 327.96
    cyrene 289.1
    2-ethoxyethyl acetate 372.76
    2-ethylhexyl acetate 469.98
    1,2,4-trichlorobenzene 391.07
    4-methylpyridine 731.78
    dibutyl ether 530.81
    2,6-dimethyl-4-heptanol 283.43
    DEF 457.02
    dimethyl isosorbide 610.8
    tetrachloroethylene 588.19
    eugenol 293.64
    triacetin 361.69
    span 80 432.35
    1,4-butanediol 131.51
    1,1-dichloroethane 797.32
    2-methyl-1-pentanol 479.65
    methyl formate 149.31
    2-methyl-1-butanol 582.86
    n-decane 107.76
    butyronitrile 672.84
    3,7-dimethyl-1-octanol 361.76
    1-chlorooctane 298.07
    1-chlorotetradecane 122.73
    n-nonane 119.79
    undecane 75.28
    tert-butylcyclohexane 175.24
    cyclooctane 168.64
    cyclopentanol 571.61
    tetrahydropyran 1501.69
    tert-amyl methyl ether 544.36
    2,5,8-trioxanonane 549.31
    1-hexene 833.18
    2-isopropoxyethanol 306.42
    2,2,2-trifluoroethanol 80.08
    methyl butyrate 441.34

    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