(+/-)-[R-(E)]-5-Isopropyl-8-methylnona-6,8-dien-2-one

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  • Identifiers

    CAS number
    54868-48-3

    Molecular formula
    C13H22O

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

  • Odor profile

    Fragrance
    Fruity 71.54%
    Woody 62.31%
    Floral 55.21%
    Citrus 43.68%
    Sweet 39.65%
    Fresh 38.85%
    Herbal 37.48%
    Rose 36.97%
    Dry 35.82%
    Berry 35.56%

     

    Flavor
    Floral 43.61%
    Woody 40.14%
    Herbal 37.46%
    Citrus 32.64%
    Spicy 27.92%
    Herb 27.37%
    Fruity 26.82%
    Wood 25.62%
    Fresh 25.61%
    Lavender 22.32%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    8.49 (weak base)

    Molecular weight
    194.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point

    • 238.00 °C. @ 760.00 mm Hg

    Flash point

    • 96.23 ˚C est.

  • Synonyms

    • (E)-5-Isopropyl-8-methylnona-6,8-dien-2-one
    • 54868-48-3
    • (+/-)-[R-(E)]-5-Isopropyl-8-methylnona-6,8-dien-2-one
    • 6,8-Nonadien-2-one, 8-methyl-5-(1-methylethyl)-, (E)-
    • 8-Methyl-5-isopropyl-6,8-nonadiene-2-one
    • (+/-)-(R-(E))-5-ISOPROPYL-8-METHYLNONA-6,8-DIEN-2-ONE
    • EINECS 259-381-9
    • (6E)-8-methyl-5-propan-2-ylnona-6,8-dien-2-one
    • 8-methyl-5-(propan-2-yl)nona-6,8-dien-2-one
    • (.+/-.)-Solanone
    • (6E)-5-Isopropyl-8-methyl-6,8-nonadien-2-one
    • SCHEMBL3505826
    • (+/-)-(R-(E))-5-ISOPROPYL-8-METHYLNONA-6,8-DIEN-2-ONE [FHFI]
    • CHEBI:229038
    • DTXSID601227063
    • DB-247233
    • NS00089519
    • (6E)-8-Methyl-5-(1-methylethyl)-6,8-nonadien-2-one
    • 8-Methyl-5-(1-methylethyl)-(E)-6,8-Nonadien-2-one

  • Applications

    (+/-)-[R-(E)]-5-Isopropyl-8-methylnona-6,8-dien-2-one, CAS 54868-48-3, is primarily used as a fragrance ingredient in perfumery, where it can function as an odorant and/or a fragrance fixative; it is also often evaluated as a synthetic intermediate for the preparation of more complex aroma compounds; in cosmetics and personal care, household products such as cleaners and detergents, and in coatings and inks, it can be used to contribute to or adjust scent profiles; additionally it may serve as a fragrance-related additive in polymer/plastic formulations to enable fragrance release in end products.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1147.7
    methanol 804.46
    isopropanol 1084.41
    water 0.54
    ethyl acetate 680.38
    n-propanol 818.23
    acetone 664.88
    n-butanol 852.9
    acetonitrile 420.88
    DMF 476.1
    toluene 390.3
    isobutanol 641.94
    1,4-dioxane 1348.77
    methyl acetate 491.23
    THF 1688.99
    2-butanone 604.21
    n-pentanol 604.48
    sec-butanol 809.84
    n-hexane 206.44
    ethylene glycol 95.55
    NMP 423.62
    cyclohexane 244.76
    DMSO 425.75
    n-butyl acetate 692.3
    n-octanol 404.17
    chloroform 1357.18
    n-propyl acetate 391.38
    acetic acid 388.4
    dichloromethane 929.66
    cyclohexanone 798.79
    propylene glycol 321.97
    isopropyl acetate 462.61
    DMAc 489.4
    2-ethoxyethanol 525.07
    isopentanol 763.35
    n-heptane 169.03
    ethyl formate 313.77
    1,2-dichloroethane 485.08
    n-hexanol 978.1
    2-methoxyethanol 763.5
    isobutyl acetate 304.57
    tetrachloromethane 223.62
    n-pentyl acetate 346.52
    transcutol 1885.65
    n-heptanol 365.6
    ethylbenzene 260.48
    MIBK 378.41
    2-propoxyethanol 904.86
    tert-butanol 1295.55
    MTBE 852.97
    2-butoxyethanol 477.63
    propionic acid 358.63
    o-xylene 257.42
    formic acid 82.13
    diethyl ether 712.03
    m-xylene 303.44
    p-xylene 310.89
    chlorobenzene 360.11
    dimethyl carbonate 110.87
    n-octane 59.39
    formamide 112.13
    cyclopentanone 690.37
    2-pentanone 563.52
    anisole 428.35
    cyclopentyl methyl ether 689.0
    gamma-butyrolactone 605.82
    1-methoxy-2-propanol 752.28
    pyridine 654.78
    3-pentanone 322.74
    furfural 527.35
    n-dodecane 42.91
    diethylene glycol 422.85
    diisopropyl ether 250.3
    tert-amyl alcohol 876.62
    acetylacetone 460.82
    n-hexadecane 48.21
    acetophenone 310.62
    methyl propionate 347.32
    isopentyl acetate 619.08
    trichloroethylene 911.78
    n-nonanol 337.8
    cyclohexanol 725.77
    benzyl alcohol 353.74
    2-ethylhexanol 539.28
    isooctanol 288.1
    dipropyl ether 526.22
    1,2-dichlorobenzene 294.06
    ethyl lactate 187.81
    propylene carbonate 421.43
    n-methylformamide 202.45
    2-pentanol 642.53
    n-pentane 167.12
    1-propoxy-2-propanol 800.13
    1-methoxy-2-propyl acetate 562.07
    2-(2-methoxypropoxy) propanol 476.15
    mesitylene 186.72
    ε-caprolactone 695.21
    p-cymene 202.69
    epichlorohydrin 805.14
    1,1,1-trichloroethane 661.99
    2-aminoethanol 308.26
    morpholine-4-carbaldehyde 673.49
    sulfolane 514.05
    2,2,4-trimethylpentane 81.49
    2-methyltetrahydrofuran 1285.65
    n-hexyl acetate 572.05
    isooctane 78.77
    2-(2-butoxyethoxy)ethanol 673.06
    sec-butyl acetate 320.03
    tert-butyl acetate 486.04
    decalin 119.02
    glycerin 268.35
    diglyme 931.95
    acrylic acid 208.44
    isopropyl myristate 236.98
    n-butyric acid 669.74
    acetyl acetate 323.62
    di(2-ethylhexyl) phthalate 225.72
    ethyl propionate 311.02
    nitromethane 405.72
    1,2-diethoxyethane 726.49
    benzonitrile 417.85
    trioctyl phosphate 156.3
    1-bromopropane 516.19
    gamma-valerolactone 901.54
    n-decanol 251.71
    triethyl phosphate 176.13
    4-methyl-2-pentanol 377.05
    propionitrile 398.59
    vinylene carbonate 350.41
    1,1,2-trichlorotrifluoroethane 476.06
    DMS 282.16
    cumene 192.38
    2-octanol 283.3
    2-hexanone 439.28
    octyl acetate 293.52
    limonene 340.87
    1,2-dimethoxyethane 802.06
    ethyl orthosilicate 188.54
    tributyl phosphate 191.07
    diacetone alcohol 537.42
    N,N-dimethylaniline 286.4
    acrylonitrile 324.56
    aniline 424.96
    1,3-propanediol 480.25
    bromobenzene 386.8
    dibromomethane 705.02
    1,1,2,2-tetrachloroethane 798.02
    2-methyl-cyclohexyl acetate 370.53
    tetrabutyl urea 226.0
    diisobutyl methanol 292.09
    2-phenylethanol 443.25
    styrene 295.95
    dioctyl adipate 314.44
    dimethyl sulfate 128.56
    ethyl butyrate 419.93
    methyl lactate 186.79
    butyl lactate 300.84
    diethyl carbonate 260.84
    propanediol butyl ether 550.43
    triethyl orthoformate 302.33
    p-tert-butyltoluene 211.86
    methyl 4-tert-butylbenzoate 332.05
    morpholine 1522.95
    tert-butylamine 859.12
    n-dodecanol 197.47
    dimethoxymethane 414.78
    ethylene carbonate 317.24
    cyrene 332.84
    2-ethoxyethyl acetate 433.15
    2-ethylhexyl acetate 479.12
    1,2,4-trichlorobenzene 369.25
    4-methylpyridine 734.63
    dibutyl ether 458.86
    2,6-dimethyl-4-heptanol 292.09
    DEF 411.89
    dimethyl isosorbide 715.85
    tetrachloroethylene 462.28
    eugenol 316.19
    triacetin 424.53
    span 80 501.04
    1,4-butanediol 195.49
    1,1-dichloroethane 723.72
    2-methyl-1-pentanol 510.85
    methyl formate 144.32
    2-methyl-1-butanol 632.4
    n-decane 78.43
    butyronitrile 591.7
    3,7-dimethyl-1-octanol 403.15
    1-chlorooctane 232.07
    1-chlorotetradecane 99.99
    n-nonane 80.71
    undecane 55.2
    tert-butylcyclohexane 126.36
    cyclooctane 87.83
    cyclopentanol 615.44
    tetrahydropyran 1499.72
    tert-amyl methyl ether 530.01
    2,5,8-trioxanonane 663.92
    1-hexene 508.04
    2-isopropoxyethanol 414.04
    2,2,2-trifluoroethanol 88.25
    methyl butyrate 403.31

    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