Methyl (2E,4Z,6E,8E,10E)-4,8-dimethyl-12-oxo-2,4,6,8,10-dodecapentaenoate

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  • Identifiers

    CAS number
    201996-40-9

    Molecular formula
    C15H18O3

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

    Safety labels

  • Odor profile

    Fragrance
    Sweet 69.24%
    Fruity 55.12%
    Spicy 46.18%
    Citrus 43.16%
    Green 37.76%
    Cinnamon 37.08%
    Fatty 37.02%
    Oily 34.25%
    Fresh 33.81%
    Tropical 33.52%

     

    Flavor
    Spicy 26.39%
    Sweet 23.53%
    Oriental 23.25%
    Ocimene 20.96%
    Mouldy 20.89%
    Nitrile 20.89%
    Filbert 20.38%
    Basil 20.26%
    Matches 20.03%
    Pumpkin 19.79%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    8.05 (weak base)

    Molecular weight
    246.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    372°C

    Flash point

    • 175.36 ˚C est.

  • Synonyms

    • 201996-40-9
    • Methyl (2E,4Z,6E,8E,10E)-4,8-dimethyl-12-oxo-2,4,6,8,10-dodecapentaenoate
    • RefChem:352956
    • DTXSID501147482
    • methyl (2E,4Z,6E,8E,10E)-4,8-dimethyl-12-oxododeca-2,4,6,8,10-pentaenoate
    • 201996-40-9

  • Applications

    Chemical name: Methyl (2E,4Z,6E,8E,10E)-4,8-dimethyl-12-oxo-2,4,6,8,10-dodecapentaenoate; CAS number: 201996-40-9 is primarily used as a reactive polyene building block in organic synthesis, enabling construction of aroma- and flavor-related compounds through conjugated-diene chemistry; it may serve as an intermediate in the synthesis of carotenoid-like structures and other specialty fragrance ingredients, and can be evaluated for use in cosmetics/personal care as a fragrance precursor; it is also considered a niche specialty chemical for coatings and inks as a dye/pigment precursor or as a polymerizable building block in certain plastics applications, with use governed by formulation constraints and local regulatory requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 73.88
    methanol 89.44
    isopropanol 36.5
    water 0.03
    ethyl acetate 83.53
    n-propanol 46.95
    acetone 51.3
    n-butanol 35.05
    acetonitrile 52.78
    DMF 64.74
    toluene 41.65
    isobutanol 22.13
    1,4-dioxane 151.42
    methyl acetate 77.44
    THF 225.68
    2-butanone 90.02
    n-pentanol 37.57
    sec-butanol 41.8
    n-hexane 0.9
    ethylene glycol 6.89
    NMP 58.05
    cyclohexane 1.88
    DMSO 109.26
    n-butyl acetate 39.99
    n-octanol 9.37
    chloroform 215.0
    n-propyl acetate 48.62
    acetic acid 39.33
    dichloromethane 244.19
    cyclohexanone 81.98
    propylene glycol 23.18
    isopropyl acetate 37.06
    DMAc 162.43
    2-ethoxyethanol 104.45
    isopentanol 28.04
    n-heptane 0.8
    ethyl formate 34.19
    1,2-dichloroethane 128.53
    n-hexanol 27.89
    2-methoxyethanol 122.92
    isobutyl acetate 27.73
    tetrachloromethane 9.56
    n-pentyl acetate 18.19
    transcutol 271.69
    n-heptanol 10.75
    ethylbenzene 26.45
    MIBK 35.39
    2-propoxyethanol 73.53
    tert-butanol 50.44
    MTBE 41.59
    2-butoxyethanol 37.86
    propionic acid 31.08
    o-xylene 24.56
    formic acid 16.96
    diethyl ether 48.82
    m-xylene 19.93
    p-xylene 28.21
    chlorobenzene 42.21
    dimethyl carbonate 19.89
    n-octane 0.51
    formamide 40.55
    cyclopentanone 89.05
    2-pentanone 49.54
    anisole 77.07
    cyclopentyl methyl ether 52.34
    gamma-butyrolactone 94.4
    1-methoxy-2-propanol 82.85
    pyridine 137.88
    3-pentanone 40.85
    furfural 101.55
    n-dodecane 0.58
    diethylene glycol 48.16
    diisopropyl ether 7.91
    tert-amyl alcohol 45.12
    acetylacetone 62.36
    n-hexadecane 0.67
    acetophenone 67.61
    methyl propionate 56.16
    isopentyl acetate 38.35
    trichloroethylene 232.15
    n-nonanol 10.16
    cyclohexanol 27.17
    benzyl alcohol 57.0
    2-ethylhexanol 17.72
    isooctanol 9.98
    dipropyl ether 21.02
    1,2-dichlorobenzene 40.41
    ethyl lactate 24.83
    propylene carbonate 45.66
    n-methylformamide 36.7
    2-pentanol 20.62
    n-pentane 0.57
    1-propoxy-2-propanol 45.21
    1-methoxy-2-propyl acetate 56.09
    2-(2-methoxypropoxy) propanol 56.53
    mesitylene 9.93
    ε-caprolactone 70.59
    p-cymene 11.03
    epichlorohydrin 196.21
    1,1,1-trichloroethane 63.92
    2-aminoethanol 26.05
    morpholine-4-carbaldehyde 100.21
    sulfolane 100.06
    2,2,4-trimethylpentane 1.26
    2-methyltetrahydrofuran 114.82
    n-hexyl acetate 26.43
    isooctane 0.69
    2-(2-butoxyethoxy)ethanol 67.62
    sec-butyl acetate 36.2
    tert-butyl acetate 42.96
    decalin 2.75
    glycerin 27.63
    diglyme 151.1
    acrylic acid 24.27
    isopropyl myristate 12.18
    n-butyric acid 42.4
    acetyl acetate 37.5
    di(2-ethylhexyl) phthalate 16.65
    ethyl propionate 46.12
    nitromethane 84.77
    1,2-diethoxyethane 66.88
    benzonitrile 44.81
    trioctyl phosphate 8.17
    1-bromopropane 52.28
    gamma-valerolactone 127.01
    n-decanol 7.68
    triethyl phosphate 22.71
    4-methyl-2-pentanol 12.34
    propionitrile 45.14
    vinylene carbonate 42.12
    1,1,2-trichlorotrifluoroethane 94.42
    DMS 30.55
    cumene 15.56
    2-octanol 6.38
    2-hexanone 51.48
    octyl acetate 14.49
    limonene 14.61
    1,2-dimethoxyethane 149.89
    ethyl orthosilicate 22.26
    tributyl phosphate 11.73
    diacetone alcohol 57.88
    N,N-dimethylaniline 47.94
    acrylonitrile 55.03
    aniline 49.37
    1,3-propanediol 38.55
    bromobenzene 44.14
    dibromomethane 126.38
    1,1,2,2-tetrachloroethane 175.1
    2-methyl-cyclohexyl acetate 37.36
    tetrabutyl urea 18.85
    diisobutyl methanol 10.28
    2-phenylethanol 43.03
    styrene 35.52
    dioctyl adipate 24.95
    dimethyl sulfate 32.67
    ethyl butyrate 40.73
    methyl lactate 23.99
    butyl lactate 19.09
    diethyl carbonate 28.81
    propanediol butyl ether 30.28
    triethyl orthoformate 29.98
    p-tert-butyltoluene 10.24
    methyl 4-tert-butylbenzoate 40.44
    morpholine 189.25
    tert-butylamine 21.97
    n-dodecanol 5.84
    dimethoxymethane 79.45
    ethylene carbonate 31.71
    cyrene 56.98
    2-ethoxyethyl acetate 41.2
    2-ethylhexyl acetate 30.91
    1,2,4-trichlorobenzene 54.59
    4-methylpyridine 105.65
    dibutyl ether 17.24
    2,6-dimethyl-4-heptanol 10.28
    DEF 59.99
    dimethyl isosorbide 104.05
    tetrachloroethylene 83.82
    eugenol 44.78
    triacetin 39.7
    span 80 33.59
    1,4-butanediol 17.52
    1,1-dichloroethane 83.52
    2-methyl-1-pentanol 34.83
    methyl formate 26.23
    2-methyl-1-butanol 27.45
    n-decane 0.96
    butyronitrile 42.37
    3,7-dimethyl-1-octanol 13.59
    1-chlorooctane 6.78
    1-chlorotetradecane 2.78
    n-nonane 0.78
    undecane 0.72
    tert-butylcyclohexane 2.54
    cyclooctane 0.59
    cyclopentanol 25.62
    tetrahydropyran 112.44
    tert-amyl methyl ether 35.99
    2,5,8-trioxanonane 105.66
    1-hexene 10.06
    2-isopropoxyethanol 59.61
    2,2,2-trifluoroethanol 10.62
    methyl butyrate 59.16

    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