6,8,8-Trimethylnona-2,5-dien-4-one

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  • Identifiers

    CAS number
    96097-18-6

    Molecular formula
    C12H20O

    SMILES
    C/C=C/C(=O)/C=C(\C)/CC(C)(C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 79.95%
    Woody 64.26%
    Floral 61.65%
    Rose 59.26%
    Sweet 54.33%
    Green 53.54%
    Herbal 53.11%
    Apple 48.58%
    Mint 45.93%
    Tobacco 43.7%

     

    Flavor
    Sweet 54.07%
    Green 49.54%
    Woody 39.61%
    Herbal 36.03%
    Dry 35.32%
    Spicy 30.2%
    Citrus 28.27%
    Berry 27.14%
    Lavender 27.12%
    Fruity 26.44%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    8.4 (weak base)

    Molecular weight
    180.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    230°C

    Flash point

    • 91.98 ˚C est.

  • Synonyms

    • 6,8,8-Trimethylnona-2,5-dien-4-one
    • EINECS 306-097-9
    • 96097-18-6
    • RefChem:306276
    • 306-097-9
    • RRGOJMZSOZFVKM-LQPGMRSMSA-N
    • 96097-18-6

  • Applications

    6,8,8-Trimethylnona-2,5-dien-4-one (CAS 96097-18-6) is primarily used as an intermediate in fragrance chemistry, serving as a building block for the synthesis of more complex aroma compounds; it can function as an odorant or fragrance component in perfumery and cosmetic formulations; evaluated for potential use in household products as a fragrance ingredient; provides a starting point for the industrial synthesis of aroma chemicals and related materials. Its exact use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 938.23
    methanol 982.65
    isopropanol 743.3
    water 0.99
    ethyl acetate 834.77
    n-propanol 815.32
    acetone 811.15
    n-butanol 939.41
    acetonitrile 514.61
    DMF 1033.87
    toluene 588.23
    isobutanol 715.68
    1,4-dioxane 1244.9
    methyl acetate 687.78
    THF 2336.11
    2-butanone 814.68
    n-pentanol 585.54
    sec-butanol 777.96
    n-hexane 620.63
    ethylene glycol 151.61
    NMP 1486.74
    cyclohexane 755.66
    DMSO 515.22
    n-butyl acetate 1160.83
    n-octanol 650.07
    chloroform 1987.61
    n-propyl acetate 526.3
    acetic acid 877.99
    dichloromethane 1338.68
    cyclohexanone 1549.88
    propylene glycol 320.9
    isopropyl acetate 639.7
    DMAc 858.1
    2-ethoxyethanol 448.07
    isopentanol 844.32
    n-heptane 535.29
    ethyl formate 553.28
    1,2-dichloroethane 911.24
    n-hexanol 1684.05
    2-methoxyethanol 839.57
    isobutyl acetate 439.67
    tetrachloromethane 420.87
    n-pentyl acetate 560.15
    transcutol 1773.37
    n-heptanol 579.73
    ethylbenzene 407.14
    MIBK 646.39
    2-propoxyethanol 1385.07
    tert-butanol 1040.89
    MTBE 1073.85
    2-butoxyethanol 602.87
    propionic acid 696.16
    o-xylene 440.38
    formic acid 245.77
    diethyl ether 944.56
    m-xylene 559.06
    p-xylene 466.89
    chlorobenzene 702.44
    dimethyl carbonate 304.74
    n-octane 168.4
    formamide 204.58
    cyclopentanone 1438.13
    2-pentanone 847.91
    anisole 540.27
    cyclopentyl methyl ether 1428.95
    gamma-butyrolactone 1421.04
    1-methoxy-2-propanol 808.33
    pyridine 865.0
    3-pentanone 629.42
    furfural 1066.33
    n-dodecane 116.12
    diethylene glycol 638.24
    diisopropyl ether 471.13
    tert-amyl alcohol 969.23
    acetylacetone 762.15
    n-hexadecane 128.2
    acetophenone 468.75
    methyl propionate 645.68
    isopentyl acetate 1095.4
    trichloroethylene 1649.45
    n-nonanol 524.08
    cyclohexanol 1153.44
    benzyl alcohol 395.2
    2-ethylhexanol 986.91
    isooctanol 445.4
    dipropyl ether 870.67
    1,2-dichlorobenzene 637.38
    ethyl lactate 291.82
    propylene carbonate 1064.25
    n-methylformamide 480.93
    2-pentanol 754.68
    n-pentane 476.69
    1-propoxy-2-propanol 1094.24
    1-methoxy-2-propyl acetate 1026.49
    2-(2-methoxypropoxy) propanol 623.85
    mesitylene 412.89
    ε-caprolactone 1384.15
    p-cymene 413.12
    epichlorohydrin 1391.97
    1,1,1-trichloroethane 1257.61
    2-aminoethanol 353.14
    morpholine-4-carbaldehyde 1225.27
    sulfolane 1397.65
    2,2,4-trimethylpentane 228.76
    2-methyltetrahydrofuran 1838.0
    n-hexyl acetate 1074.69
    isooctane 225.99
    2-(2-butoxyethoxy)ethanol 826.72
    sec-butyl acetate 427.31
    tert-butyl acetate 891.13
    decalin 334.36
    glycerin 350.43
    diglyme 1088.46
    acrylic acid 529.39
    isopropyl myristate 409.66
    n-butyric acid 1093.6
    acetyl acetate 589.85
    di(2-ethylhexyl) phthalate 358.72
    ethyl propionate 499.0
    nitromethane 802.7
    1,2-diethoxyethane 745.72
    benzonitrile 575.25
    trioctyl phosphate 298.96
    1-bromopropane 903.84
    gamma-valerolactone 1654.28
    n-decanol 379.87
    triethyl phosphate 330.59
    4-methyl-2-pentanol 528.42
    propionitrile 534.83
    vinylene carbonate 814.8
    1,1,2-trichlorotrifluoroethane 956.12
    DMS 622.79
    cumene 321.79
    2-octanol 410.08
    2-hexanone 585.78
    octyl acetate 525.14
    limonene 755.74
    1,2-dimethoxyethane 863.04
    ethyl orthosilicate 345.33
    tributyl phosphate 384.11
    diacetone alcohol 832.83
    N,N-dimethylaniline 431.76
    acrylonitrile 509.53
    aniline 529.33
    1,3-propanediol 507.64
    bromobenzene 714.56
    dibromomethane 1115.58
    1,1,2,2-tetrachloroethane 1478.48
    2-methyl-cyclohexyl acetate 697.04
    tetrabutyl urea 443.31
    diisobutyl methanol 498.49
    2-phenylethanol 673.25
    styrene 404.93
    dioctyl adipate 493.44
    dimethyl sulfate 405.95
    ethyl butyrate 650.69
    methyl lactate 377.97
    butyl lactate 504.09
    diethyl carbonate 441.96
    propanediol butyl ether 658.09
    triethyl orthoformate 516.75
    p-tert-butyltoluene 423.31
    methyl 4-tert-butylbenzoate 595.75
    morpholine 1513.17
    tert-butylamine 871.04
    n-dodecanol 297.36
    dimethoxymethane 763.2
    ethylene carbonate 719.43
    cyrene 493.17
    2-ethoxyethyl acetate 606.14
    2-ethylhexyl acetate 874.08
    1,2,4-trichlorobenzene 717.76
    4-methylpyridine 1045.06
    dibutyl ether 725.76
    2,6-dimethyl-4-heptanol 498.49
    DEF 859.26
    dimethyl isosorbide 1117.06
    tetrachloroethylene 929.23
    eugenol 495.87
    triacetin 673.72
    span 80 694.03
    1,4-butanediol 201.2
    1,1-dichloroethane 1084.7
    2-methyl-1-pentanol 572.93
    methyl formate 456.87
    2-methyl-1-butanol 818.69
    n-decane 195.79
    butyronitrile 792.21
    3,7-dimethyl-1-octanol 659.11
    1-chlorooctane 527.03
    1-chlorotetradecane 230.53
    n-nonane 222.41
    undecane 143.57
    tert-butylcyclohexane 325.11
    cyclooctane 346.41
    cyclopentanol 934.6
    tetrahydropyran 1741.52
    tert-amyl methyl ether 899.6
    2,5,8-trioxanonane 756.89
    1-hexene 897.12
    2-isopropoxyethanol 387.5
    2,2,2-trifluoroethanol 287.56
    methyl butyrate 670.38

    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