(4E)-4-Methyl-6-[(2-oxo-2H-1-benzopyran-7-yl)oxy]-4-hexenal

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  • Identifiers

    CAS number
    15334-19-7

    Molecular formula
    C16H16O4

    SMILES
    C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/CCC=O

    Safety labels

  • Odor profile

    Fragrance
    Sweet 53.72%
    Floral 47.86%
    Fruity 43.79%
    Spicy 32.39%
    Caramellic 29.08%
    Balsamic 27.99%
    Woody 27.99%
    Vanilla 27.21%
    Powdery 27.1%
    Nutty 25.25%

     

    Flavor
    Sweet 41.47%
    Spicy 36.7%
    Balsam 34.6%
    Floral 33.88%
    Spice 31.44%
    Cinnamon 30.78%
    Woody 30.25%
    Oily 27.94%
    Herbal 27.89%
    Bitter 23.32%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    8.05 (weak base)

    Molecular weight
    272.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    459°C

    Melting point expt.

    • 104.6 °C

    Flash point

    • 197.66 ˚C est.

  • Synonyms

    • (4E)-4-Methyl-6-[(2-oxo-2H-1-benzopyran-7-yl)oxy]-4-hexenal
    • 15334-19-7
    • (4E)-4-Methyl-6-((2-oxo-2H-1-benzopyran-7-yl)oxy)-4-hexenal
    • RefChem:209091
    • Marminal
    • SCHEMBL29999425
    • CHEBI:174584
    • DTXSID001188710
    • (E)-4-methyl-6-(2-oxochromen-7-yl)oxyhex-4-enal
    • (4E)-4-Methyl-6-[(2-oxo-2H-1-benzopyran-7-yl)oxy]hex-4-enal
    • 4-Methyl-6-[(2-oxo-2H-1-benzopyran-7-yl)oxy]-4-hexenal, 9CI
    • 15334-19-7

  • Applications

    Practically, (4E)-4-Methyl-6-[(2-oxo-2H-1-benzopyran-7-yl)oxy]-4-hexenal is used primarily as a fragrance ingredient/odorant in the perfumery industry, and as a synthetic intermediate for the production of other fragrance compounds. It may be used in cosmetics and personal care as a fragrance additive, and can be included in household and cleaning product formulations to impart a distinct aroma. In industrial manufacturing, the compound is commonly employed as an intermediate for the synthesis of fragrance chemicals and related specialty products. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 15.58
    methanol 23.41
    isopropanol 10.63
    water 0.01
    ethyl acetate 18.11
    n-propanol 13.54
    acetone 44.23
    n-butanol 10.99
    acetonitrile 34.1
    DMF 61.11
    toluene 9.84
    isobutanol 8.57
    1,4-dioxane 69.0
    methyl acetate 34.66
    THF 135.95
    2-butanone 47.89
    n-pentanol 10.92
    sec-butanol 9.24
    n-hexane 0.1
    ethylene glycol 5.16
    NMP 27.85
    cyclohexane 0.23
    DMSO 225.93
    n-butyl acetate 11.7
    n-octanol 1.68
    chloroform 57.72
    n-propyl acetate 15.6
    acetic acid 39.8
    dichloromethane 98.55
    cyclohexanone 44.27
    propylene glycol 7.7
    isopropyl acetate 10.69
    DMAc 136.56
    2-ethoxyethanol 52.55
    isopentanol 10.98
    n-heptane 0.16
    ethyl formate 12.83
    1,2-dichloroethane 69.54
    n-hexanol 5.27
    2-methoxyethanol 73.58
    isobutyl acetate 10.01
    tetrachloromethane 1.47
    n-pentyl acetate 5.1
    transcutol 222.17
    n-heptanol 2.57
    ethylbenzene 4.08
    MIBK 12.72
    2-propoxyethanol 33.02
    tert-butanol 13.5
    MTBE 9.6
    2-butoxyethanol 14.19
    propionic acid 16.78
    o-xylene 4.88
    formic acid 15.22
    diethyl ether 9.88
    m-xylene 4.43
    p-xylene 6.52
    chlorobenzene 13.58
    dimethyl carbonate 13.15
    n-octane 0.09
    formamide 36.84
    cyclopentanone 48.27
    2-pentanone 19.34
    anisole 19.78
    cyclopentyl methyl ether 16.76
    gamma-butyrolactone 48.88
    1-methoxy-2-propanol 39.74
    pyridine 67.72
    3-pentanone 18.17
    furfural 53.97
    n-dodecane 0.15
    diethylene glycol 33.46
    diisopropyl ether 1.91
    tert-amyl alcohol 9.7
    acetylacetone 35.41
    n-hexadecane 0.17
    acetophenone 21.43
    methyl propionate 17.89
    isopentyl acetate 13.2
    trichloroethylene 108.58
    n-nonanol 2.21
    cyclohexanol 9.81
    benzyl alcohol 20.61
    2-ethylhexanol 3.95
    isooctanol 2.68
    dipropyl ether 6.02
    1,2-dichlorobenzene 12.19
    ethyl lactate 9.65
    propylene carbonate 19.38
    n-methylformamide 26.7
    2-pentanol 4.87
    n-pentane 0.08
    1-propoxy-2-propanol 18.44
    1-methoxy-2-propyl acetate 22.89
    2-(2-methoxypropoxy) propanol 31.3
    mesitylene 2.2
    ε-caprolactone 30.19
    p-cymene 2.92
    epichlorohydrin 125.88
    1,1,1-trichloroethane 16.2
    2-aminoethanol 12.19
    morpholine-4-carbaldehyde 67.16
    sulfolane 56.15
    2,2,4-trimethylpentane 0.19
    2-methyltetrahydrofuran 37.65
    n-hexyl acetate 6.51
    isooctane 0.11
    2-(2-butoxyethoxy)ethanol 37.44
    sec-butyl acetate 10.12
    tert-butyl acetate 12.95
    decalin 0.33
    glycerin 16.69
    diglyme 97.75
    acrylic acid 18.88
    isopropyl myristate 4.15
    n-butyric acid 17.52
    acetyl acetate 14.74
    di(2-ethylhexyl) phthalate 7.36
    ethyl propionate 12.62
    nitromethane 90.29
    1,2-diethoxyethane 36.75
    benzonitrile 19.77
    trioctyl phosphate 3.29
    1-bromopropane 13.37
    gamma-valerolactone 78.94
    n-decanol 1.93
    triethyl phosphate 9.64
    4-methyl-2-pentanol 3.72
    propionitrile 20.28
    vinylene carbonate 19.85
    1,1,2-trichlorotrifluoroethane 49.99
    DMS 15.89
    cumene 2.91
    2-octanol 1.29
    2-hexanone 19.5
    octyl acetate 4.78
    limonene 3.34
    1,2-dimethoxyethane 85.79
    ethyl orthosilicate 8.76
    tributyl phosphate 5.81
    diacetone alcohol 22.28
    N,N-dimethylaniline 12.21
    acrylonitrile 32.9
    aniline 19.78
    1,3-propanediol 23.02
    bromobenzene 11.94
    dibromomethane 35.18
    1,1,2,2-tetrachloroethane 71.61
    2-methyl-cyclohexyl acetate 12.98
    tetrabutyl urea 9.13
    diisobutyl methanol 3.39
    2-phenylethanol 14.23
    styrene 6.37
    dioctyl adipate 10.29
    dimethyl sulfate 22.2
    ethyl butyrate 12.41
    methyl lactate 12.27
    butyl lactate 7.5
    diethyl carbonate 10.73
    propanediol butyl ether 10.95
    triethyl orthoformate 11.83
    p-tert-butyltoluene 2.43
    methyl 4-tert-butylbenzoate 14.71
    morpholine 87.73
    tert-butylamine 4.53
    n-dodecanol 1.68
    dimethoxymethane 55.41
    ethylene carbonate 16.29
    cyrene 24.08
    2-ethoxyethyl acetate 17.8
    2-ethylhexyl acetate 9.73
    1,2,4-trichlorobenzene 18.97
    4-methylpyridine 41.26
    dibutyl ether 5.26
    2,6-dimethyl-4-heptanol 3.39
    DEF 25.18
    dimethyl isosorbide 50.15
    tetrachloroethylene 30.28
    eugenol 17.97
    triacetin 18.22
    span 80 14.53
    1,4-butanediol 9.56
    1,1-dichloroethane 27.33
    2-methyl-1-pentanol 11.55
    methyl formate 19.54
    2-methyl-1-butanol 9.34
    n-decane 0.19
    butyronitrile 15.18
    3,7-dimethyl-1-octanol 3.42
    1-chlorooctane 1.19
    1-chlorotetradecane 0.76
    n-nonane 0.14
    undecane 0.17
    tert-butylcyclohexane 0.29
    cyclooctane 0.08
    cyclopentanol 10.85
    tetrahydropyran 35.78
    tert-amyl methyl ether 7.15
    2,5,8-trioxanonane 70.18
    1-hexene 1.27
    2-isopropoxyethanol 27.99
    2,2,2-trifluoroethanol 10.43
    methyl butyrate 17.78

    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