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

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  • Identifiers

    CAS number
    31298-69-8

    Molecular formula
    C12H14O4

    SMILES
    CC1([C@@H](C(=O)C2=C(O1)C=CC(=C2)OC)O)C

    Safety labels

  • Odor profile

    Fragrance
    Sweet 78.06%
    Vanilla 58.71%
    Powdery 44.68%
    Creamy 42.08%
    Phenolic 41.09%
    Caramellic 40.18%
    Woody 34.15%
    Floral 32.32%
    Hay 31.34%
    Spicy 29.75%

     

    Flavor
    Bitter 74.15%
    Sweet 34.74%
    Woody 28.36%
    Vanilla 27.37%
    Powdery 23.63%
    Spice 21.86%
    Parsley 20.9%
    Eugenol 20.9%
    Ripe apricot 19.93%
    Heliotropin 19.85%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    8.2 (weak base)

    Molecular weight
    222.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    394°C

    Flash point

    • 142.2 ˚C est.

  • Synonyms

    • 31298-69-8
    • DTXSID801151703
    • (3S)-2,3-Dihydro-3-hydroxy-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one
    • (3S)-3-Hydroxy-6-methoxy-2,2-dimethyl-2,3-dihydro-4H-1-benzopyran-4-one
    • 31298-69-8

  • Applications

    The compound (3S)-2,3-Dihydro-3-hydroxy-6-methoxy-2,2-dimethyl-4H-1-benzopyran-4-one (CAS 31298-69-8) is primarily used as an intermediate and building block in organic synthesis, supporting pharmaceutical and agrochemical research where it provides a chromanone-like scaffold for derivative libraries; it can also serve as a chiral building block for enantioselective synthesis in medicinal chemistry programs. Beyond that, it may be explored as a fragrance-related scaffold in perfumery and cosmetics, potentially functioning as a fragrance component or scent fixative. In coatings and polymer formulations, the chromanone framework may be employed as a functional building block for specialty materials. As a research chemical, it is commonly used in academic and industrial settings for synthesis planning and method development.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 51.87
    methanol 87.2
    isopropanol 38.92
    water 0.78
    ethyl acetate 163.04
    n-propanol 38.32
    acetone 343.02
    n-butanol 32.63
    acetonitrile 246.83
    DMF 680.54
    toluene 34.92
    isobutanol 28.78
    1,4-dioxane 260.5
    methyl acetate 222.33
    THF 454.49
    2-butanone 193.73
    n-pentanol 30.22
    sec-butanol 40.12
    n-hexane 1.76
    ethylene glycol 48.9
    NMP 453.69
    cyclohexane 4.18
    DMSO 928.96
    n-butyl acetate 105.98
    n-octanol 25.93
    chloroform 302.9
    n-propyl acetate 118.82
    acetic acid 216.26
    dichloromethane 407.12
    cyclohexanone 215.72
    propylene glycol 35.93
    isopropyl acetate 97.09
    DMAc 514.05
    2-ethoxyethanol 160.52
    isopentanol 39.68
    n-heptane 2.65
    ethyl formate 137.72
    1,2-dichloroethane 280.77
    n-hexanol 37.68
    2-methoxyethanol 240.09
    isobutyl acetate 60.84
    tetrachloromethane 33.92
    n-pentyl acetate 56.15
    transcutol 478.3
    n-heptanol 22.19
    ethylbenzene 32.59
    MIBK 82.22
    2-propoxyethanol 129.85
    tert-butanol 86.48
    MTBE 85.55
    2-butoxyethanol 69.03
    propionic acid 97.72
    o-xylene 38.89
    formic acid 158.55
    diethyl ether 82.27
    m-xylene 33.97
    p-xylene 43.55
    chlorobenzene 95.92
    dimethyl carbonate 152.24
    n-octane 1.55
    formamide 388.17
    cyclopentanone 371.59
    2-pentanone 133.42
    anisole 134.59
    cyclopentyl methyl ether 126.96
    gamma-butyrolactone 494.44
    1-methoxy-2-propanol 154.08
    pyridine 178.48
    3-pentanone 115.18
    furfural 440.73
    n-dodecane 1.85
    diethylene glycol 157.24
    diisopropyl ether 26.05
    tert-amyl alcohol 68.61
    acetylacetone 272.29
    n-hexadecane 2.2
    acetophenone 154.63
    methyl propionate 159.45
    isopentyl acetate 89.83
    trichloroethylene 532.41
    n-nonanol 25.52
    cyclohexanol 47.96
    benzyl alcohol 90.93
    2-ethylhexanol 31.11
    isooctanol 21.42
    dipropyl ether 40.94
    1,2-dichlorobenzene 113.31
    ethyl lactate 79.82
    propylene carbonate 234.95
    n-methylformamide 298.98
    2-pentanol 29.07
    n-pentane 1.66
    1-propoxy-2-propanol 87.26
    1-methoxy-2-propyl acetate 133.22
    2-(2-methoxypropoxy) propanol 112.62
    mesitylene 24.38
    ε-caprolactone 210.79
    p-cymene 25.68
    epichlorohydrin 507.51
    1,1,1-trichloroethane 168.5
    2-aminoethanol 50.7
    morpholine-4-carbaldehyde 469.14
    sulfolane 578.43
    2,2,4-trimethylpentane 2.98
    2-methyltetrahydrofuran 201.45
    n-hexyl acetate 85.06
    isooctane 2.08
    2-(2-butoxyethoxy)ethanol 124.1
    sec-butyl acetate 74.91
    tert-butyl acetate 118.47
    decalin 4.97
    glycerin 94.48
    diglyme 314.48
    acrylic acid 130.36
    isopropyl myristate 35.57
    n-butyric acid 91.7
    acetyl acetate 160.56
    di(2-ethylhexyl) phthalate 41.1
    ethyl propionate 109.43
    nitromethane 714.07
    1,2-diethoxyethane 120.33
    benzonitrile 120.48
    trioctyl phosphate 28.48
    1-bromopropane 65.61
    gamma-valerolactone 414.58
    n-decanol 19.58
    triethyl phosphate 62.27
    4-methyl-2-pentanol 25.36
    propionitrile 103.84
    vinylene carbonate 228.85
    1,1,2-trichlorotrifluoroethane 307.76
    DMS 141.95
    cumene 24.86
    2-octanol 16.88
    2-hexanone 102.15
    octyl acetate 45.34
    limonene 32.83
    1,2-dimethoxyethane 324.99
    ethyl orthosilicate 53.77
    tributyl phosphate 41.35
    diacetone alcohol 134.06
    N,N-dimethylaniline 87.58
    acrylonitrile 188.36
    aniline 78.23
    1,3-propanediol 71.63
    bromobenzene 91.73
    dibromomethane 204.73
    1,1,2,2-tetrachloroethane 331.57
    2-methyl-cyclohexyl acetate 72.9
    tetrabutyl urea 55.1
    diisobutyl methanol 22.95
    2-phenylethanol 77.82
    styrene 43.38
    dioctyl adipate 63.61
    dimethyl sulfate 319.22
    ethyl butyrate 87.89
    methyl lactate 109.87
    butyl lactate 54.87
    diethyl carbonate 81.53
    propanediol butyl ether 73.89
    triethyl orthoformate 66.78
    p-tert-butyltoluene 24.9
    methyl 4-tert-butylbenzoate 100.2
    morpholine 251.62
    tert-butylamine 37.17
    n-dodecanol 15.57
    dimethoxymethane 298.2
    ethylene carbonate 185.0
    cyrene 141.71
    2-ethoxyethyl acetate 112.51
    2-ethylhexyl acetate 69.23
    1,2,4-trichlorobenzene 137.45
    4-methylpyridine 180.55
    dibutyl ether 37.41
    2,6-dimethyl-4-heptanol 22.95
    DEF 195.44
    dimethyl isosorbide 217.94
    tetrachloroethylene 199.58
    eugenol 90.21
    triacetin 134.03
    span 80 68.52
    1,4-butanediol 33.02
    1,1-dichloroethane 171.11
    2-methyl-1-pentanol 36.25
    methyl formate 321.03
    2-methyl-1-butanol 34.83
    n-decane 2.98
    butyronitrile 82.04
    3,7-dimethyl-1-octanol 31.22
    1-chlorooctane 18.01
    1-chlorotetradecane 8.07
    n-nonane 2.48
    undecane 2.27
    tert-butylcyclohexane 4.48
    cyclooctane 2.04
    cyclopentanol 63.92
    tetrahydropyran 129.86
    tert-amyl methyl ether 69.8
    2,5,8-trioxanonane 211.4
    1-hexene 10.04
    2-isopropoxyethanol 101.73
    2,2,2-trifluoroethanol 147.56
    methyl butyrate 139.61

    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