(2S)-2,3-Dihydro-5,7-dimethoxy-6-methyl-2-phenyl-4H-1-benzopyran-4-one

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  • Identifiers

    CAS number
    128508-16-7

    Molecular formula
    C18H18O4

    SMILES
    CC1=C(C=C2C(=C1OC)C(=O)C[C@H](O2)C3=CC=CC=C3)OC

    Safety labels

  • Odor profile

    Fragrance
    Sweet 61.73%
    Spicy 49.38%
    Phenolic 41.36%
    Herbal 39.76%
    Vanilla 34.74%
    Powdery 31.76%
    Floral 29.02%
    Balsamic 27.99%
    Woody 27.86%
    Aromatic 27.28%

     

    Flavor
    Bitter 78.17%
    Herbal 26.68%
    Parsley 21.73%
    Lovage 21.45%
    Cedarleaf 20.31%
    Ripe apricot 19.84%
    Ethyl benzoate 19.58%
    Red fruit 19.43%
    Eugenol 19.18%
    Aniseed 19.08%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    7.27 (neutral)

    Molecular weight
    298.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    582°C

    Flash point

    • 178.06 ˚C est.

  • Synonyms

    • 128508-16-7
    • (2S)-2,3-Dihydro-5,7-dimethoxy-6-methyl-2-phenyl-4H-1-benzopyran-4-one
    • RefChem:206873
    • DTXSID701154811
    • (2S)-5,7-Dimethoxy-6-methyl-2-phenyl-2,3-dihydro-4H-1-benzopyran-4-one
    • 128508-16-7

  • Applications

    (2S)-2,3-Dihydro-5,7-dimethoxy-6-methyl-2-phenyl-4H-1-benzopyran-4-one (CAS 128508-16-7) is viewed as a synthetic intermediate and scaffold in pharmaceutical and medicinal chemistry research, where the chromanone core supports diversification to bioactive candidates. It is also considered as a fragrance and flavor intermediate, and may serve as a building block for cosmetic ingredients or fragrance formulations. In agricultural research, chromanone derivatives are explored as lead scaffolds for agrochemicals. Additionally, in polymer and coatings applications, it can be evaluated as a functional additive or a potential UV-stabilizing component in specialty formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 13.15
    methanol 17.03
    isopropanol 10.25
    water 0.02
    ethyl acetate 102.51
    n-propanol 13.02
    acetone 122.27
    n-butanol 13.23
    acetonitrile 107.61
    DMF 146.21
    toluene 63.71
    isobutanol 11.56
    1,4-dioxane 188.88
    methyl acetate 114.72
    THF 283.29
    2-butanone 88.3
    n-pentanol 13.1
    sec-butanol 9.38
    n-hexane 1.21
    ethylene glycol 8.77
    NMP 159.4
    cyclohexane 5.38
    DMSO 264.38
    n-butyl acetate 51.04
    n-octanol 9.27
    chloroform 514.15
    n-propyl acetate 53.19
    acetic acid 62.45
    dichloromethane 561.41
    cyclohexanone 151.81
    propylene glycol 6.16
    isopropyl acetate 51.34
    DMAc 213.48
    2-ethoxyethanol 47.68
    isopentanol 15.69
    n-heptane 1.74
    ethyl formate 70.69
    1,2-dichloroethane 354.32
    n-hexanol 15.21
    2-methoxyethanol 71.69
    isobutyl acetate 38.58
    tetrachloromethane 35.31
    n-pentyl acetate 28.91
    transcutol 115.95
    n-heptanol 9.23
    ethylbenzene 25.41
    MIBK 43.74
    2-propoxyethanol 58.1
    tert-butanol 18.75
    MTBE 24.13
    2-butoxyethanol 31.59
    propionic acid 33.54
    o-xylene 32.95
    formic acid 21.15
    diethyl ether 35.56
    m-xylene 32.09
    p-xylene 35.21
    chlorobenzene 126.32
    dimethyl carbonate 78.59
    n-octane 0.98
    formamide 48.44
    cyclopentanone 203.48
    2-pentanone 66.36
    anisole 65.97
    cyclopentyl methyl ether 72.33
    gamma-butyrolactone 236.68
    1-methoxy-2-propanol 41.86
    pyridine 173.85
    3-pentanone 66.04
    furfural 238.48
    n-dodecane 1.38
    diethylene glycol 57.76
    diisopropyl ether 11.23
    tert-amyl alcohol 13.36
    acetylacetone 140.48
    n-hexadecane 1.71
    acetophenone 72.12
    methyl propionate 85.02
    isopentyl acetate 48.81
    trichloroethylene 617.22
    n-nonanol 10.17
    cyclohexanol 24.81
    benzyl alcohol 48.21
    2-ethylhexanol 15.41
    isooctanol 9.62
    dipropyl ether 22.54
    1,2-dichlorobenzene 113.31
    ethyl lactate 31.71
    propylene carbonate 116.58
    n-methylformamide 66.94
    2-pentanol 8.19
    n-pentane 1.04
    1-propoxy-2-propanol 36.31
    1-methoxy-2-propyl acetate 68.6
    2-(2-methoxypropoxy) propanol 47.58
    mesitylene 18.3
    ε-caprolactone 108.19
    p-cymene 17.85
    epichlorohydrin 384.02
    1,1,1-trichloroethane 195.9
    2-aminoethanol 11.3
    morpholine-4-carbaldehyde 159.35
    sulfolane 246.91
    2,2,4-trimethylpentane 1.36
    2-methyltetrahydrofuran 114.48
    n-hexyl acetate 34.31
    isooctane 1.14
    2-(2-butoxyethoxy)ethanol 47.84
    sec-butyl acetate 37.07
    tert-butyl acetate 53.28
    decalin 3.99
    glycerin 19.29
    diglyme 122.76
    acrylic acid 45.9
    isopropyl myristate 20.35
    n-butyric acid 44.99
    acetyl acetate 98.79
    di(2-ethylhexyl) phthalate 26.77
    ethyl propionate 52.92
    nitromethane 225.4
    1,2-diethoxyethane 50.84
    benzonitrile 88.21
    trioctyl phosphate 15.62
    1-bromopropane 74.33
    gamma-valerolactone 224.08
    n-decanol 8.58
    triethyl phosphate 37.7
    4-methyl-2-pentanol 8.5
    propionitrile 57.27
    vinylene carbonate 134.33
    1,1,2-trichlorotrifluoroethane 180.31
    DMS 68.71
    cumene 17.59
    2-octanol 6.17
    2-hexanone 48.65
    octyl acetate 23.54
    limonene 21.74
    1,2-dimethoxyethane 110.66
    ethyl orthosilicate 32.2
    tributyl phosphate 22.73
    diacetone alcohol 51.19
    N,N-dimethylaniline 38.44
    acrylonitrile 99.91
    aniline 66.34
    1,3-propanediol 22.68
    bromobenzene 146.16
    dibromomethane 289.57
    1,1,2,2-tetrachloroethane 401.11
    2-methyl-cyclohexyl acetate 45.35
    tetrabutyl urea 32.06
    diisobutyl methanol 11.48
    2-phenylethanol 47.42
    styrene 35.6
    dioctyl adipate 36.2
    dimethyl sulfate 130.87
    ethyl butyrate 47.8
    methyl lactate 40.6
    butyl lactate 24.26
    diethyl carbonate 44.63
    propanediol butyl ether 20.87
    triethyl orthoformate 37.55
    p-tert-butyltoluene 15.57
    methyl 4-tert-butylbenzoate 51.22
    morpholine 141.49
    tert-butylamine 10.04
    n-dodecanol 7.36
    dimethoxymethane 127.97
    ethylene carbonate 105.26
    cyrene 65.02
    2-ethoxyethyl acetate 57.48
    2-ethylhexyl acetate 40.71
    1,2,4-trichlorobenzene 131.18
    4-methylpyridine 131.56
    dibutyl ether 18.36
    2,6-dimethyl-4-heptanol 11.48
    DEF 75.36
    dimethyl isosorbide 101.87
    tetrachloroethylene 224.86
    eugenol 49.71
    triacetin 55.52
    span 80 28.73
    1,4-butanediol 10.75
    1,1-dichloroethane 187.36
    2-methyl-1-pentanol 16.15
    methyl formate 85.49
    2-methyl-1-butanol 12.81
    n-decane 1.98
    butyronitrile 50.47
    3,7-dimethyl-1-octanol 12.97
    1-chlorooctane 11.34
    1-chlorotetradecane 6.26
    n-nonane 1.56
    undecane 1.6
    tert-butylcyclohexane 2.96
    cyclooctane 1.85
    cyclopentanol 30.67
    tetrahydropyran 107.56
    tert-amyl methyl ether 20.49
    2,5,8-trioxanonane 93.46
    1-hexene 6.25
    2-isopropoxyethanol 34.43
    2,2,2-trifluoroethanol 43.5
    methyl butyrate 65.09

    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