(2S)-2,3-Dihydro-5-hydroxy-7-methoxy-2-(2,4,6-trimethoxyphenyl)-4H-1-benzopyran-4-one

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  • Identifiers

    CAS number
    151171-28-7

    Molecular formula
    C19H20O7

    SMILES
    COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=C(C=C(C=C3OC)OC)OC)O

    Safety labels

  • Odor profile

    Fragrance
    Sweet 64.15%
    Spicy 45.53%
    Vanilla 42.72%
    Phenolic 41.54%
    Powdery 31.87%
    Woody 31.58%
    Balsamic 31.1%
    Creamy 27.07%
    Herbal 25.83%
    Floral 25.74%

     

    Flavor
    Bitter 82.97%
    Bland 25.72%
    Parsley 21.68%
    Cedarleaf 20.53%
    Sweet-like 19.87%
    Lovage 19.82%
    Ripe apricot 19.46%
    Red fruit 19.16%
    Eugenol 18.92%
    Carrot 18.88%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    7.12 (neutral)

    Molecular weight
    360.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    927°C

    Flash point

    • 197.72 ˚C est.

  • Synonyms

    • 151171-28-7
    • (2S)-2,3-Dihydro-5-hydroxy-7-methoxy-2-(2,4,6-trimethoxyphenyl)-4H-1-benzopyran-4-one
    • RefChem:206875
    • CHEMBL508961
    • DTXSID001127023
    • (2S)-5-Hydroxy-7-methoxy-2-(2,4,6-trimethoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one
    • 151171-28-7

  • Applications

    (2S)-2,3-Dihydro-5-hydroxy-7-methoxy-2-(2,4,6-trimethoxyphenyl)-4H-1-benzopyran-4-one, CAS 151171-28-7, is a chromone/benzopyranone derivative primarily regarded as an intermediate in pharmaceutical and specialty chemical syntheses; it also provides a scaffold for flavone/chromone derivatives used in medicinal chemistry research; in addition, it may serve as a building block in cosmetic and personal care formulations; it offers potential as a precursor for dye or pigment-related materials and for polymer or coating formulations; and it is evaluated in the context of research and development of specialty chemicals, including agrochemical research as an intermediate for pesticide-related studies.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.86
    methanol 6.72
    isopropanol 2.82
    water 0.02
    ethyl acetate 32.14
    n-propanol 3.73
    acetone 73.32
    n-butanol 2.83
    acetonitrile 40.37
    DMF 161.25
    toluene 4.95
    isobutanol 3.35
    1,4-dioxane 65.12
    methyl acetate 49.85
    THF 132.97
    2-butanone 36.42
    n-pentanol 3.32
    sec-butanol 2.25
    n-hexane 0.16
    ethylene glycol 5.78
    NMP 175.42
    cyclohexane 0.44
    DMSO 354.72
    n-butyl acetate 14.97
    n-octanol 3.36
    chloroform 64.73
    n-propyl acetate 18.35
    acetic acid 39.39
    dichloromethane 69.17
    cyclohexanone 52.41
    propylene glycol 4.31
    isopropyl acetate 15.32
    DMAc 225.93
    2-ethoxyethanol 23.53
    isopentanol 3.43
    n-heptane 0.28
    ethyl formate 27.08
    1,2-dichloroethane 45.87
    n-hexanol 2.79
    2-methoxyethanol 40.09
    isobutyl acetate 12.58
    tetrachloromethane 5.71
    n-pentyl acetate 8.94
    transcutol 43.08
    n-heptanol 2.55
    ethylbenzene 2.69
    MIBK 12.57
    2-propoxyethanol 28.42
    tert-butanol 6.32
    MTBE 5.3
    2-butoxyethanol 13.6
    propionic acid 16.71
    o-xylene 3.92
    formic acid 21.25
    diethyl ether 5.66
    m-xylene 3.28
    p-xylene 5.23
    chlorobenzene 14.67
    dimethyl carbonate 45.87
    n-octane 0.16
    formamide 39.77
    cyclopentanone 107.8
    2-pentanone 22.24
    anisole 12.61
    cyclopentyl methyl ether 19.57
    gamma-butyrolactone 160.43
    1-methoxy-2-propanol 24.05
    pyridine 40.25
    3-pentanone 22.07
    furfural 107.87
    n-dodecane 0.26
    diethylene glycol 38.08
    diisopropyl ether 1.83
    tert-amyl alcohol 3.98
    acetylacetone 74.39
    n-hexadecane 0.32
    acetophenone 22.2
    methyl propionate 37.27
    isopentyl acetate 13.75
    trichloroethylene 110.8
    n-nonanol 3.67
    cyclohexanol 5.46
    benzyl alcohol 12.59
    2-ethylhexanol 3.27
    isooctanol 2.65
    dipropyl ether 6.11
    1,2-dichlorobenzene 17.9
    ethyl lactate 15.67
    propylene carbonate 58.11
    n-methylformamide 50.45
    2-pentanol 1.61
    n-pentane 0.12
    1-propoxy-2-propanol 17.26
    1-methoxy-2-propyl acetate 32.16
    2-(2-methoxypropoxy) propanol 24.44
    mesitylene 2.22
    ε-caprolactone 44.08
    p-cymene 3.12
    epichlorohydrin 136.15
    1,1,1-trichloroethane 35.02
    2-aminoethanol 6.47
    morpholine-4-carbaldehyde 120.33
    sulfolane 198.13
    2,2,4-trimethylpentane 0.16
    2-methyltetrahydrofuran 32.72
    n-hexyl acetate 11.55
    isooctane 0.12
    2-(2-butoxyethoxy)ethanol 23.49
    sec-butyl acetate 10.1
    tert-butyl acetate 17.04
    decalin 0.42
    glycerin 16.69
    diglyme 54.69
    acrylic acid 26.28
    isopropyl myristate 6.13
    n-butyric acid 16.72
    acetyl acetate 42.62
    di(2-ethylhexyl) phthalate 9.95
    ethyl propionate 18.22
    nitromethane 219.17
    1,2-diethoxyethane 14.22
    benzonitrile 21.54
    trioctyl phosphate 6.25
    1-bromopropane 7.92
    gamma-valerolactone 133.93
    n-decanol 2.92
    triethyl phosphate 14.66
    4-methyl-2-pentanol 1.8
    propionitrile 19.21
    vinylene carbonate 54.58
    1,1,2-trichlorotrifluoroethane 110.04
    DMS 27.89
    cumene 2.26
    2-octanol 1.66
    2-hexanone 16.53
    octyl acetate 7.95
    limonene 3.87
    1,2-dimethoxyethane 55.95
    ethyl orthosilicate 11.35
    tributyl phosphate 8.68
    diacetone alcohol 23.38
    N,N-dimethylaniline 9.39
    acrylonitrile 38.35
    aniline 10.15
    1,3-propanediol 9.78
    bromobenzene 14.09
    dibromomethane 28.85
    1,1,2,2-tetrachloroethane 78.57
    2-methyl-cyclohexyl acetate 16.13
    tetrabutyl urea 13.69
    diisobutyl methanol 2.6
    2-phenylethanol 11.89
    styrene 3.63
    dioctyl adipate 13.74
    dimethyl sulfate 114.33
    ethyl butyrate 16.17
    methyl lactate 29.98
    butyl lactate 10.11
    diethyl carbonate 15.56
    propanediol butyl ether 11.15
    triethyl orthoformate 13.41
    p-tert-butyltoluene 2.7
    methyl 4-tert-butylbenzoate 19.89
    morpholine 54.09
    tert-butylamine 1.98
    n-dodecanol 2.37
    dimethoxymethane 71.28
    ethylene carbonate 44.66
    cyrene 40.82
    2-ethoxyethyl acetate 21.5
    2-ethylhexyl acetate 11.04
    1,2,4-trichlorobenzene 25.36
    4-methylpyridine 29.92
    dibutyl ether 4.5
    2,6-dimethyl-4-heptanol 2.6
    DEF 35.63
    dimethyl isosorbide 53.88
    tetrachloroethylene 43.9
    eugenol 18.96
    triacetin 26.77
    span 80 14.8
    1,4-butanediol 5.21
    1,1-dichloroethane 26.76
    2-methyl-1-pentanol 3.55
    methyl formate 62.45
    2-methyl-1-butanol 3.09
    n-decane 0.37
    butyronitrile 11.8
    3,7-dimethyl-1-octanol 3.88
    1-chlorooctane 2.18
    1-chlorotetradecane 1.24
    n-nonane 0.29
    undecane 0.3
    tert-butylcyclohexane 0.33
    cyclooctane 0.18
    cyclopentanol 10.18
    tetrahydropyran 20.78
    tert-amyl methyl ether 4.61
    2,5,8-trioxanonane 45.91
    1-hexene 0.82
    2-isopropoxyethanol 15.85
    2,2,2-trifluoroethanol 35.53
    methyl butyrate 23.56

    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