7-((3,7-Dimethylocta-2,6-dienyl)oxy)-4-methyl-2-benzopyrone

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  • Identifiers

    CAS number
    50542-90-0

    Molecular formula
    C20H24O3

    SMILES
    CC1=CC(=O)OC2=C1C=CC(=C2)OCC=C(C)CCC=C(C)C

    Safety labels

  • Odor profile

    Fragrance
    Floral 61.27%
    Fruity 59.41%
    Sweet 39.44%
    Rose 33.48%
    Woody 31.13%
    Fresh 30.2%
    Spicy 29.12%
    Citrus 28.54%
    Powdery 28.39%
    Dry 27.66%

     

    Flavor
    Bitter 41.22%
    Herbal 31.32%
    Woody 30.62%
    Spicy 28.96%
    Spice 28.31%
    Floral 23.83%
    Balsam 23.77%
    Warm 21.07%
    Parsley 20.29%
    Lovage 20.12%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.6

    pKa est.
    8.49 (weak base)

    Molecular weight
    312.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    459°C

    Flash point

    • 188.93 ˚C est.

  • Synonyms

    • 7-[(3,7-Dimethylocta-2,6-dienyl)oxy]-4-methyl-2-benzopyrone
    • DTXSID8052140
    • 7-((3,7-Dimethylocta-2,6-dienyl)oxy)-4-methyl-2-benzopyrone
    • RefChem:544948
    • DTXCID9030709
    • 256-621-4
    • 50542-90-0
    • SCHEMBL14876469
    • PFCHESZMLIVMTC-UHFFFAOYSA-N
    • DB-242903
    • NS00012897
    • 7-[(3,7-Dimethylocta-2,6-dien-1-yl)oxy]-4-methyl-2H-1-benzopyran-2-one
    • 50542-90-0

  • Applications

    Chemical name: 7-((3,7-Dimethylocta-2,6-dienyl)oxy)-4-methyl-2-benzopyrone; CAS number: 50542-90-0. This chromone derivative bears a terpenoid-like alkenyl ether moiety and is primarily considered as a fragrance ingredient and fixative for perfumery, with potential use in cosmetics/personal care products and household air-freshener or cleaner formulations. It can also serve as an organic synthesis intermediate in pharmaceutical or specialty-chemical routes. In polymer/plastics and in coatings/inks formulations, it may be evaluated as a functional additive with possible antioxidant or stabilizing effects.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 36.94
    methanol 35.24
    isopropanol 22.08
    water 0.01
    ethyl acetate 52.67
    n-propanol 38.65
    acetone 58.37
    n-butanol 39.0
    acetonitrile 24.6
    DMF 84.33
    toluene 63.54
    isobutanol 30.9
    1,4-dioxane 169.25
    methyl acetate 55.4
    THF 306.09
    2-butanone 86.92
    n-pentanol 38.69
    sec-butanol 33.28
    n-hexane 2.0
    ethylene glycol 1.74
    NMP 100.91
    cyclohexane 4.26
    DMSO 83.01
    n-butyl acetate 48.34
    n-octanol 10.52
    chloroform 300.13
    n-propyl acetate 48.88
    acetic acid 46.07
    dichloromethane 326.55
    cyclohexanone 122.26
    propylene glycol 5.72
    isopropyl acetate 32.01
    DMAc 170.39
    2-ethoxyethanol 68.9
    isopentanol 37.03
    n-heptane 1.72
    ethyl formate 24.05
    1,2-dichloroethane 182.04
    n-hexanol 27.98
    2-methoxyethanol 83.62
    isobutyl acetate 41.35
    tetrachloromethane 11.06
    n-pentyl acetate 33.63
    transcutol 372.0
    n-heptanol 14.74
    ethylbenzene 22.43
    MIBK 35.77
    2-propoxyethanol 81.03
    tert-butanol 27.64
    MTBE 41.41
    2-butoxyethanol 46.76
    propionic acid 27.99
    o-xylene 23.82
    formic acid 9.78
    diethyl ether 56.91
    m-xylene 27.69
    p-xylene 32.48
    chlorobenzene 63.9
    dimethyl carbonate 19.2
    n-octane 0.74
    formamide 21.27
    cyclopentanone 118.57
    2-pentanone 55.0
    anisole 57.18
    cyclopentyl methyl ether 83.62
    gamma-butyrolactone 101.86
    1-methoxy-2-propanol 60.49
    pyridine 153.93
    3-pentanone 53.79
    furfural 95.83
    n-dodecane 0.72
    diethylene glycol 34.0
    diisopropyl ether 9.56
    tert-amyl alcohol 32.55
    acetylacetone 60.53
    n-hexadecane 0.88
    acetophenone 54.31
    methyl propionate 46.94
    isopentyl acetate 52.7
    trichloroethylene 303.63
    n-nonanol 12.67
    cyclohexanol 37.72
    benzyl alcohol 47.57
    2-ethylhexanol 19.62
    isooctanol 14.25
    dipropyl ether 28.96
    1,2-dichlorobenzene 51.03
    ethyl lactate 18.75
    propylene carbonate 46.94
    n-methylformamide 27.29
    2-pentanol 20.52
    n-pentane 1.33
    1-propoxy-2-propanol 51.63
    1-methoxy-2-propyl acetate 62.12
    2-(2-methoxypropoxy) propanol 62.43
    mesitylene 12.2
    ε-caprolactone 100.93
    p-cymene 12.63
    epichlorohydrin 257.39
    1,1,1-trichloroethane 72.83
    2-aminoethanol 10.86
    morpholine-4-carbaldehyde 129.79
    sulfolane 110.27
    2,2,4-trimethylpentane 1.61
    2-methyltetrahydrofuran 161.3
    n-hexyl acetate 39.08
    isooctane 0.9
    2-(2-butoxyethoxy)ethanol 83.15
    sec-butyl acetate 38.17
    tert-butyl acetate 38.28
    decalin 2.78
    glycerin 10.11
    diglyme 178.52
    acrylic acid 23.35
    isopropyl myristate 15.35
    n-butyric acid 48.35
    acetyl acetate 30.11
    di(2-ethylhexyl) phthalate 22.06
    ethyl propionate 36.62
    nitromethane 70.26
    1,2-diethoxyethane 101.2
    benzonitrile 40.84
    trioctyl phosphate 10.7
    1-bromopropane 75.94
    gamma-valerolactone 187.16
    n-decanol 8.89
    triethyl phosphate 23.3
    4-methyl-2-pentanol 13.63
    propionitrile 27.43
    vinylene carbonate 46.93
    1,1,2-trichlorotrifluoroethane 88.37
    DMS 41.67
    cumene 14.79
    2-octanol 8.64
    2-hexanone 58.11
    octyl acetate 20.44
    limonene 16.55
    1,2-dimethoxyethane 142.01
    ethyl orthosilicate 25.43
    tributyl phosphate 15.81
    diacetone alcohol 44.34
    N,N-dimethylaniline 38.13
    acrylonitrile 28.84
    aniline 62.02
    1,3-propanediol 26.8
    bromobenzene 64.49
    dibromomethane 164.37
    1,1,2,2-tetrachloroethane 231.45
    2-methyl-cyclohexyl acetate 45.31
    tetrabutyl urea 23.84
    diisobutyl methanol 11.37
    2-phenylethanol 48.4
    styrene 26.68
    dioctyl adipate 31.97
    dimethyl sulfate 26.85
    ethyl butyrate 37.9
    methyl lactate 16.95
    butyl lactate 27.37
    diethyl carbonate 25.44
    propanediol butyl ether 31.75
    triethyl orthoformate 36.32
    p-tert-butyltoluene 11.08
    methyl 4-tert-butylbenzoate 43.16
    morpholine 233.11
    tert-butylamine 14.77
    n-dodecanol 6.4
    dimethoxymethane 92.46
    ethylene carbonate 38.51
    cyrene 55.02
    2-ethoxyethyl acetate 68.19
    2-ethylhexyl acetate 44.55
    1,2,4-trichlorobenzene 71.07
    4-methylpyridine 122.34
    dibutyl ether 23.33
    2,6-dimethyl-4-heptanol 11.37
    DEF 67.35
    dimethyl isosorbide 114.57
    tetrachloroethylene 110.4
    eugenol 47.17
    triacetin 50.83
    span 80 44.34
    1,4-butanediol 9.74
    1,1-dichloroethane 101.94
    2-methyl-1-pentanol 43.53
    methyl formate 19.9
    2-methyl-1-butanol 38.73
    n-decane 1.3
    butyronitrile 32.94
    3,7-dimethyl-1-octanol 14.65
    1-chlorooctane 8.54
    1-chlorotetradecane 3.3
    n-nonane 1.03
    undecane 0.95
    tert-butylcyclohexane 2.46
    cyclooctane 1.07
    cyclopentanol 34.88
    tetrahydropyran 168.91
    tert-amyl methyl ether 33.79
    2,5,8-trioxanonane 118.63
    1-hexene 14.67
    2-isopropoxyethanol 52.84
    2,2,2-trifluoroethanol 10.47
    methyl butyrate 49.99

    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