6,7-Dibenzyloxycoumarin

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  • Identifiers

    CAS number
    909-84-2

    Molecular formula
    C23H18O4

    SMILES
    C1=CC=C(C=C1)COC2=C(C=C3C(=C2)C=CC(=O)O3)OCC4=CC=CC=C4

    Safety labels

  • Odor profile

    Fragrance
    Floral 52.72%
    Fruity 51.15%
    Balsamic 46.22%
    Sweet 42.94%
    Spicy 37.99%
    Vanilla 33.63%
    Powdery 33.07%
    Aromatic 27.41%
    Phenolic 27.04%
    Honey 26.17%

     

    Flavor
    Sweet 70.4%
    Bitter 59.43%
    Balsam 56.38%
    Floral 38.53%
    Herbal 37.63%
    Balsamic 34.5%
    Fruity 33.03%
    Powdery 32.73%
    Tonka 31.4%
    Almond 30.86%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.8

    pKa est.
    7.34 (neutral)

    Molecular weight
    358.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    595°C

    Flash point

    • 214.19 ˚C est.

  • Synonyms

    • 909-84-2
    • Esculetin dibenzyl ether
    • 6,7-Dibenzyloxycoumarin
    • 6,7-bis(benzyloxy)coumarin
    • Esculetin dibenzylether
    • 6,7-bis(benzyloxy)-2H-chromen-2-one
    • 6,7-bis(phenylmethoxy)chromen-2-one
    • MFCD00016975
    • 6,7-Bis(phenylmethoxy)-2H-1-benzopyran-2-one
    • EINECS 213-003-9
    • 6,7-bis-(Benzyloxy)coumarin
    • 6,7-Bis(phenylmethoxy)-2-benzopyrone
    • A6DJ7GXA5B
    • 6,7-di(benzyloxy)coumarin
    • 2H-1-Benzopyran-2-one, 6,7-bis(phenylmethoxy)-
    • 6,7-dibenzyloxychromen-2-one
    • orb1992612
    • Coumarin, 6,7-bis(benzyloxy)-
    • DTXSID70238313
    • GTUPSBQDBMSQTH-UHFFFAOYSA-N
    • MSK164140
    • AKOS027382591
    • FE67357
    • AS-57976
    • SY234305
    • DB-242698
    • 6,7-Bis(benzyloxy)-2H-1-benzopyran-2-one
    • B5251
    • NS00039382
    • ST50331492
    • T71446
    • 909-84-2

  • Applications

    6,7-Dibenzyloxycoumarin (CAS 909-84-2) is primarily used as an organic synthesis intermediate, often serving as a protected scaffold for the 6- and 7-hydroxy groups of coumarin to enable selective derivatization and later debenzylation to access hydroxycoumarin motifs. It functions as a building block in pharmaceutical and fine-chemical synthesis, and in fragrance and cosmetics chemistry it can be converted to hydroxycoumarin precursors used in aroma compound synthesis. In dye and photonics applications, it provides a precursor to coumarin-based dyes and fluorescent probes used for analytical labeling and as components in optoelectronic materials. In coatings, inks and polymer formulations, it can act as a chromophore or UV-visible component for UV-curable formulations and pigment/ink systems. Overall, the main use is as an intermediate in synthetic workflows with downstream relevance to cosmetics, fragrances, dyes and materials, subject to formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.6
    methanol 2.42
    isopropanol 2.4
    water 0.02
    ethyl acetate 13.65
    n-propanol 3.25
    acetone 17.28
    n-butanol 3.02
    acetonitrile 11.35
    DMF 18.54
    toluene 17.28
    isobutanol 2.48
    1,4-dioxane 29.72
    methyl acetate 19.42
    THF 121.52
    2-butanone 20.16
    n-pentanol 3.84
    sec-butanol 3.89
    n-hexane 0.5
    ethylene glycol 1.09
    NMP 10.95
    cyclohexane 0.68
    DMSO 62.59
    n-butyl acetate 8.04
    n-octanol 1.77
    chloroform 84.02
    n-propyl acetate 9.11
    acetic acid 18.12
    dichloromethane 135.52
    cyclohexanone 21.79
    propylene glycol 1.56
    isopropyl acetate 10.19
    DMAc 47.9
    2-ethoxyethanol 11.01
    isopentanol 3.78
    n-heptane 0.96
    ethyl formate 8.85
    1,2-dichloroethane 72.82
    n-hexanol 3.16
    2-methoxyethanol 12.14
    isobutyl acetate 6.28
    tetrachloromethane 3.03
    n-pentyl acetate 7.09
    transcutol 69.77
    n-heptanol 2.25
    ethylbenzene 6.73
    MIBK 10.17
    2-propoxyethanol 11.6
    tert-butanol 4.02
    MTBE 7.6
    2-butoxyethanol 7.86
    propionic acid 8.96
    o-xylene 6.56
    formic acid 4.96
    diethyl ether 10.26
    m-xylene 6.49
    p-xylene 7.41
    chlorobenzene 16.3
    dimethyl carbonate 13.34
    n-octane 0.48
    formamide 13.26
    cyclopentanone 35.33
    2-pentanone 12.05
    anisole 13.63
    cyclopentyl methyl ether 17.35
    gamma-butyrolactone 43.61
    1-methoxy-2-propanol 9.33
    pyridine 45.38
    3-pentanone 13.26
    furfural 35.14
    n-dodecane 0.42
    diethylene glycol 7.77
    diisopropyl ether 3.24
    tert-amyl alcohol 5.05
    acetylacetone 27.95
    n-hexadecane 0.48
    acetophenone 13.78
    methyl propionate 12.57
    isopentyl acetate 9.49
    trichloroethylene 128.76
    n-nonanol 2.32
    cyclohexanol 4.51
    benzyl alcohol 9.87
    2-ethylhexanol 3.31
    isooctanol 2.53
    dipropyl ether 9.38
    1,2-dichlorobenzene 15.38
    ethyl lactate 5.96
    propylene carbonate 17.82
    n-methylformamide 8.58
    2-pentanol 2.99
    n-pentane 0.41
    1-propoxy-2-propanol 9.23
    1-methoxy-2-propyl acetate 17.27
    2-(2-methoxypropoxy) propanol 14.88
    mesitylene 3.08
    ε-caprolactone 18.85
    p-cymene 3.92
    epichlorohydrin 104.61
    1,1,1-trichloroethane 23.42
    2-aminoethanol 2.09
    morpholine-4-carbaldehyde 21.93
    sulfolane 42.95
    2,2,4-trimethylpentane 0.54
    2-methyltetrahydrofuran 28.13
    n-hexyl acetate 6.98
    isooctane 0.29
    2-(2-butoxyethoxy)ethanol 17.07
    sec-butyl acetate 7.76
    tert-butyl acetate 12.8
    decalin 0.82
    glycerin 3.45
    diglyme 47.7
    acrylic acid 11.61
    isopropyl myristate 4.59
    n-butyric acid 10.0
    acetyl acetate 14.62
    di(2-ethylhexyl) phthalate 5.07
    ethyl propionate 9.54
    nitromethane 45.52
    1,2-diethoxyethane 25.26
    benzonitrile 11.88
    trioctyl phosphate 2.9
    1-bromopropane 19.91
    gamma-valerolactone 40.33
    n-decanol 1.94
    triethyl phosphate 8.0
    4-methyl-2-pentanol 2.76
    propionitrile 9.76
    vinylene carbonate 18.57
    1,1,2-trichlorotrifluoroethane 32.77
    DMS 14.06
    cumene 4.02
    2-octanol 1.63
    2-hexanone 10.33
    octyl acetate 4.68
    limonene 4.4
    1,2-dimethoxyethane 30.58
    ethyl orthosilicate 7.82
    tributyl phosphate 4.62
    diacetone alcohol 13.8
    N,N-dimethylaniline 8.9
    acrylonitrile 15.38
    aniline 12.84
    1,3-propanediol 4.04
    bromobenzene 18.5
    dibromomethane 57.11
    1,1,2,2-tetrachloroethane 79.02
    2-methyl-cyclohexyl acetate 9.27
    tetrabutyl urea 6.02
    diisobutyl methanol 3.77
    2-phenylethanol 8.41
    styrene 7.57
    dioctyl adipate 9.17
    dimethyl sulfate 21.79
    ethyl butyrate 9.74
    methyl lactate 6.88
    butyl lactate 6.31
    diethyl carbonate 8.74
    propanediol butyl ether 4.96
    triethyl orthoformate 9.67
    p-tert-butyltoluene 3.5
    methyl 4-tert-butylbenzoate 13.63
    morpholine 25.11
    tert-butylamine 2.36
    n-dodecanol 1.72
    dimethoxymethane 25.04
    ethylene carbonate 13.39
    cyrene 12.75
    2-ethoxyethyl acetate 16.74
    2-ethylhexyl acetate 7.49
    1,2,4-trichlorobenzene 20.24
    4-methylpyridine 23.39
    dibutyl ether 7.43
    2,6-dimethyl-4-heptanol 3.77
    DEF 13.28
    dimethyl isosorbide 34.52
    tetrachloroethylene 42.71
    eugenol 11.79
    triacetin 14.98
    span 80 8.93
    1,4-butanediol 2.04
    1,1-dichloroethane 28.95
    2-methyl-1-pentanol 5.08
    methyl formate 10.41
    2-methyl-1-butanol 3.77
    n-decane 0.67
    butyronitrile 7.42
    3,7-dimethyl-1-octanol 3.2
    1-chlorooctane 2.51
    1-chlorotetradecane 1.31
    n-nonane 0.53
    undecane 0.52
    tert-butylcyclohexane 0.67
    cyclooctane 0.33
    cyclopentanol 5.49
    tetrahydropyran 22.23
    tert-amyl methyl ether 7.71
    2,5,8-trioxanonane 33.34
    1-hexene 2.94
    2-isopropoxyethanol 8.75
    2,2,2-trifluoroethanol 7.84
    methyl butyrate 10.84

    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