(3R)-3,4-Dihydro-3-(2,3,4-trimethoxyphenyl)-2H-1-benzopyran-7-ol

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  • Identifiers

    CAS number
    136027-12-8

    Molecular formula
    C18H20O5

    SMILES
    COC1=C(C(=C(C=C1)[C@H]2CC3=C(C=C(C=C3)O)OC2)OC)OC

    Safety labels

  • Odor profile

    Fragrance
    Spicy 62.22%
    Phenolic 60.83%
    Vanilla 53.65%
    Sweet 52.7%
    Smoky 45.26%
    Balsamic 36.3%
    Powdery 32.47%
    Woody 30.59%
    Clove 29.31%
    Creamy 27.09%

     

    Flavor
    Bitter 77.46%
    Parsley 22.77%
    Spice 22.68%
    Eugenol 22.42%
    Cedarleaf 20.75%
    Bland 20.47%
    Lovage 20.18%
    Sweet-like 19.89%
    Allspice 19.84%
    Carrot 19.81%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    8.48 (weak base)

    Molecular weight
    316.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    632°C

    Flash point

    • 179.01 ˚C est.

  • Synonyms

    • 136027-12-8
    • (3R)-3,4-Dihydro-3-(2,3,4-trimethoxyphenyl)-2H-1-benzopyran-7-ol
    • RefChem:208047
    • DTXSID901170350
    • (3R)-3-(2,3,4-TRIMETHOXYPHENYL)-3,4-DIHYDRO-2H-1-BENZOPYRAN-7-OL
    • 136027-12-8

  • Applications

    (3R)-3,4-Dihydro-3-(2,3,4-trimethoxyphenyl)-2H-1-benzopyran-7-ol (CAS 136027-12-8) may be used as an intermediate or building block in pharmaceutical synthesis, serving as a scaffold for medicinal chemistry investigations and lead optimization. It can also be evaluated in fragrance chemistry as a potential odor precursor or building block for fragrance notes. Furthermore, the compound may function as a component in colorants or fluorescent materials for coatings, inks, or optoelectronic applications. It is considered in polymer and materials research to introduce chromophore functionality into polymers. Finally, researchers may explore its use as an intermediate in agrochemical synthesis or other industrial compounds. Note: applications depend on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 13.28
    methanol 13.53
    isopropanol 10.75
    water 0.02
    ethyl acetate 52.23
    n-propanol 14.15
    acetone 68.55
    n-butanol 12.69
    acetonitrile 44.94
    DMF 79.48
    toluene 15.61
    isobutanol 10.75
    1,4-dioxane 102.94
    methyl acetate 52.14
    THF 161.99
    2-butanone 51.34
    n-pentanol 14.84
    sec-butanol 10.33
    n-hexane 0.78
    ethylene glycol 8.64
    NMP 48.34
    cyclohexane 2.85
    DMSO 194.51
    n-butyl acetate 30.71
    n-octanol 11.67
    chloroform 146.51
    n-propyl acetate 39.38
    acetic acid 44.19
    dichloromethane 179.35
    cyclohexanone 76.36
    propylene glycol 5.27
    isopropyl acetate 31.86
    DMAc 83.98
    2-ethoxyethanol 55.83
    isopentanol 13.91
    n-heptane 1.91
    ethyl formate 39.57
    1,2-dichloroethane 120.2
    n-hexanol 16.15
    2-methoxyethanol 68.31
    isobutyl acetate 25.48
    tetrachloromethane 17.01
    n-pentyl acetate 26.26
    transcutol 78.38
    n-heptanol 12.29
    ethylbenzene 9.7
    MIBK 29.32
    2-propoxyethanol 53.0
    tert-butanol 17.72
    MTBE 17.4
    2-butoxyethanol 34.74
    propionic acid 23.76
    o-xylene 11.81
    formic acid 17.79
    diethyl ether 24.41
    m-xylene 10.89
    p-xylene 12.71
    chlorobenzene 35.97
    dimethyl carbonate 38.98
    n-octane 1.44
    formamide 39.59
    cyclopentanone 105.03
    2-pentanone 42.22
    anisole 27.77
    cyclopentyl methyl ether 36.39
    gamma-butyrolactone 118.41
    1-methoxy-2-propanol 40.57
    pyridine 68.54
    3-pentanone 35.46
    furfural 106.1
    n-dodecane 1.57
    diethylene glycol 53.83
    diisopropyl ether 7.87
    tert-amyl alcohol 13.4
    acetylacetone 78.56
    n-hexadecane 1.87
    acetophenone 38.06
    methyl propionate 42.65
    isopentyl acetate 31.12
    trichloroethylene 207.35
    n-nonanol 12.99
    cyclohexanol 16.94
    benzyl alcohol 25.51
    2-ethylhexanol 14.15
    isooctanol 12.06
    dipropyl ether 17.53
    1,2-dichlorobenzene 40.35
    ethyl lactate 23.95
    propylene carbonate 54.94
    n-methylformamide 41.88
    2-pentanol 8.55
    n-pentane 0.88
    1-propoxy-2-propanol 33.51
    1-methoxy-2-propyl acetate 46.0
    2-(2-methoxypropoxy) propanol 33.78
    mesitylene 7.58
    ε-caprolactone 61.09
    p-cymene 10.13
    epichlorohydrin 187.8
    1,1,1-trichloroethane 65.78
    2-aminoethanol 11.59
    morpholine-4-carbaldehyde 79.17
    sulfolane 142.28
    2,2,4-trimethylpentane 1.07
    2-methyltetrahydrofuran 56.35
    n-hexyl acetate 27.88
    isooctane 0.87
    2-(2-butoxyethoxy)ethanol 41.73
    sec-butyl acetate 23.24
    tert-butyl acetate 34.04
    decalin 1.98
    glycerin 16.28
    diglyme 99.9
    acrylic acid 29.09
    isopropyl myristate 15.16
    n-butyric acid 30.69
    acetyl acetate 48.54
    di(2-ethylhexyl) phthalate 17.68
    ethyl propionate 32.7
    nitromethane 123.08
    1,2-diethoxyethane 38.9
    benzonitrile 37.13
    trioctyl phosphate 13.31
    1-bromopropane 28.71
    gamma-valerolactone 118.92
    n-decanol 10.45
    triethyl phosphate 22.51
    4-methyl-2-pentanol 7.81
    propionitrile 32.78
    vinylene carbonate 60.94
    1,1,2-trichlorotrifluoroethane 101.69
    DMS 38.84
    cumene 7.87
    2-octanol 8.51
    2-hexanone 36.44
    octyl acetate 18.47
    limonene 12.51
    1,2-dimethoxyethane 96.32
    ethyl orthosilicate 20.23
    tributyl phosphate 16.35
    diacetone alcohol 37.85
    N,N-dimethylaniline 17.83
    acrylonitrile 50.47
    aniline 22.61
    1,3-propanediol 22.54
    bromobenzene 37.07
    dibromomethane 90.12
    1,1,2,2-tetrachloroethane 133.57
    2-methyl-cyclohexyl acetate 29.54
    tetrabutyl urea 21.71
    diisobutyl methanol 9.98
    2-phenylethanol 29.79
    styrene 11.05
    dioctyl adipate 25.95
    dimethyl sulfate 64.3
    ethyl butyrate 29.15
    methyl lactate 26.27
    butyl lactate 21.15
    diethyl carbonate 25.63
    propanediol butyl ether 21.74
    triethyl orthoformate 24.97
    p-tert-butyltoluene 8.98
    methyl 4-tert-butylbenzoate 35.7
    morpholine 85.89
    tert-butylamine 8.28
    n-dodecanol 8.42
    dimethoxymethane 86.25
    ethylene carbonate 51.65
    cyrene 44.26
    2-ethoxyethyl acetate 47.7
    2-ethylhexyl acetate 24.45
    1,2,4-trichlorobenzene 45.86
    4-methylpyridine 45.47
    dibutyl ether 16.34
    2,6-dimethyl-4-heptanol 9.98
    DEF 45.87
    dimethyl isosorbide 66.87
    tetrachloroethylene 89.35
    eugenol 35.26
    triacetin 42.34
    span 80 23.26
    1,4-butanediol 12.43
    1,1-dichloroethane 59.96
    2-methyl-1-pentanol 14.78
    methyl formate 51.47
    2-methyl-1-butanol 12.0
    n-decane 2.5
    butyronitrile 28.5
    3,7-dimethyl-1-octanol 12.36
    1-chlorooctane 10.55
    1-chlorotetradecane 4.95
    n-nonane 2.03
    undecane 1.95
    tert-butylcyclohexane 1.52
    cyclooctane 1.37
    cyclopentanol 20.85
    tetrahydropyran 55.08
    tert-amyl methyl ether 14.51
    2,5,8-trioxanonane 67.61
    1-hexene 3.51
    2-isopropoxyethanol 38.51
    2,2,2-trifluoroethanol 30.73
    methyl butyrate 42.12

    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