7-[[(2E,4R,6R)-6-(I(2)-D-Glucopyranosyloxy)-4,7-dihydroxy-3,7-dimethyl-2-octen-1-yl]oxy]-2H-1-benzopyran-2-one

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  • Identifiers

    CAS number
    169626-23-7

    Molecular formula
    C25H34O11

    SMILES
    CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C(CC(C(C)(C)O)OC3C(C(C(C(O3)CO)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 54.35%
    Sweet 42.73%
    Vanilla 31.67%
    Milky 28.73%
    Creamy 26.59%
    Savory 21.37%
    Cooling 19.29%
    Powdery 19.22%
    Dairy 17.84%
    Bitter 17.36%

     

    Flavor
    Bitter 69.96%
    Odorless 33.25%
    Bland 27.46%
    Sweet-like 24.31%
    Mild 21.27%
    Cedarleaf 19.5%
    Parsley 18.75%
    Ethyl benzoate 18.53%
    Heather 18.46%
    Very slight 18.45%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.2

    pKa est.
    7.6 (neutral)

    Molecular weight
    510.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    3204°C

    Flash point

    • 264.67 ˚C est.

  • Synonyms

    • DTXSID201109811
    • 169626-23-7
    • 7-[[(2E,4R,6R)-6-(I(2)-D-Glucopyranosyloxy)-4,7-dihydroxy-3,7-dimethyl-2-octen-1-yl]oxy]-2H-1-benzopyran-2-one
    • 169626-23-7

  • Applications

    Chemical name: 7-[[(2E,4R,6R)-6-(I(2)-D-Glucopyranosyloxy)-4,7-dihydroxy-3,7-dimethyl-2-octen-1-yl]oxy]-2H-1-benzopyran-2-one; CAS number: 169626-23-7 may be used as a glycosylated coumarin derivative with potential applications as a fragrance ingredient and fixative in perfumery, as a flavor/aroma precursor in food-related formulations, in cosmetics and personal care products for scent delivery, as a fragrance additive in household products such as cleaners and air fresheners, and as a chemical intermediate in pharmaceutical synthesis.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8.2
    methanol 30.61
    isopropanol 3.35
    water 0.65
    ethyl acetate 0.94
    n-propanol 6.22
    acetone 12.51
    n-butanol 3.32
    acetonitrile 1.46
    DMF 72.43
    toluene 0.35
    isobutanol 1.9
    1,4-dioxane 21.07
    methyl acetate 2.45
    THF 53.3
    2-butanone 5.5
    n-pentanol 2.04
    sec-butanol 2.49
    n-hexane 0.02
    ethylene glycol 14.31
    NMP 44.69
    cyclohexane 0.07
    DMSO 220.61
    n-butyl acetate 0.23
    n-octanol 1.42
    chloroform 0.52
    n-propyl acetate 0.44
    acetic acid 40.9
    dichloromethane 0.8
    cyclohexanone 7.6
    propylene glycol 17.02
    isopropyl acetate 0.55
    DMAc 73.87
    2-ethoxyethanol 29.86
    isopentanol 1.5
    n-heptane 0.05
    ethyl formate 2.06
    1,2-dichloroethane 0.77
    n-hexanol 0.65
    2-methoxyethanol 75.2
    isobutyl acetate 0.23
    tetrachloromethane 0.1
    n-pentyl acetate 0.92
    transcutol 40.58
    n-heptanol 1.38
    ethylbenzene 0.13
    MIBK 0.95
    2-propoxyethanol 10.12
    tert-butanol 1.99
    MTBE 0.79
    2-butoxyethanol 9.04
    propionic acid 5.4
    o-xylene 0.24
    formic acid 53.72
    diethyl ether 1.12
    m-xylene 0.18
    p-xylene 0.16
    chlorobenzene 0.16
    dimethyl carbonate 2.99
    n-octane 0.04
    formamide 49.26
    cyclopentanone 17.72
    2-pentanone 2.63
    anisole 0.95
    cyclopentyl methyl ether 2.87
    gamma-butyrolactone 14.3
    1-methoxy-2-propanol 29.87
    pyridine 5.95
    3-pentanone 1.64
    furfural 13.8
    n-dodecane 0.03
    diethylene glycol 17.18
    diisopropyl ether 0.14
    tert-amyl alcohol 1.7
    acetylacetone 5.85
    n-hexadecane 0.03
    acetophenone 1.26
    methyl propionate 2.17
    isopentyl acetate 0.26
    trichloroethylene 1.35
    n-nonanol 1.46
    cyclohexanol 2.08
    benzyl alcohol 2.27
    2-ethylhexanol 0.28
    isooctanol 0.85
    dipropyl ether 0.64
    1,2-dichlorobenzene 0.14
    ethyl lactate 1.47
    propylene carbonate 2.08
    n-methylformamide 26.65
    2-pentanol 1.04
    n-pentane 0.03
    1-propoxy-2-propanol 4.2
    1-methoxy-2-propyl acetate 1.24
    2-(2-methoxypropoxy) propanol 7.54
    mesitylene 0.1
    ε-caprolactone 5.03
    p-cymene 0.09
    epichlorohydrin 14.27
    1,1,1-trichloroethane 0.19
    2-aminoethanol 19.25
    morpholine-4-carbaldehyde 57.71
    sulfolane 41.38
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 6.28
    n-hexyl acetate 1.36
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 14.18
    sec-butyl acetate 0.23
    tert-butyl acetate 0.74
    decalin 0.02
    glycerin 45.09
    diglyme 26.56
    acrylic acid 9.04
    isopropyl myristate 0.42
    n-butyric acid 3.91
    acetyl acetate 0.8
    di(2-ethylhexyl) phthalate 0.83
    ethyl propionate 0.44
    nitromethane 39.95
    1,2-diethoxyethane 3.04
    benzonitrile 0.55
    trioctyl phosphate 0.6
    1-bromopropane 0.23
    gamma-valerolactone 51.78
    n-decanol 0.88
    triethyl phosphate 0.31
    4-methyl-2-pentanol 0.38
    propionitrile 0.87
    vinylene carbonate 2.1
    1,1,2-trichlorotrifluoroethane 21.19
    DMS 0.92
    cumene 0.08
    2-octanol 0.65
    2-hexanone 1.15
    octyl acetate 0.89
    limonene 0.15
    1,2-dimethoxyethane 24.15
    ethyl orthosilicate 0.35
    tributyl phosphate 0.48
    diacetone alcohol 4.71
    N,N-dimethylaniline 0.83
    acrylonitrile 1.8
    aniline 1.34
    1,3-propanediol 22.96
    bromobenzene 0.1
    dibromomethane 0.33
    1,1,2,2-tetrachloroethane 1.29
    2-methyl-cyclohexyl acetate 0.45
    tetrabutyl urea 1.37
    diisobutyl methanol 0.18
    2-phenylethanol 0.84
    styrene 0.14
    dioctyl adipate 1.2
    dimethyl sulfate 7.03
    ethyl butyrate 0.29
    methyl lactate 6.8
    butyl lactate 1.78
    diethyl carbonate 0.18
    propanediol butyl ether 11.79
    triethyl orthoformate 0.57
    p-tert-butyltoluene 0.09
    methyl 4-tert-butylbenzoate 2.42
    morpholine 32.34
    tert-butylamine 0.38
    n-dodecanol 0.53
    dimethoxymethane 25.96
    ethylene carbonate 1.47
    cyrene 12.49
    2-ethoxyethyl acetate 2.46
    2-ethylhexyl acetate 0.18
    1,2,4-trichlorobenzene 0.28
    4-methylpyridine 2.19
    dibutyl ether 0.74
    2,6-dimethyl-4-heptanol 0.18
    DEF 5.71
    dimethyl isosorbide 8.2
    tetrachloroethylene 0.94
    eugenol 3.18
    triacetin 2.61
    span 80 6.23
    1,4-butanediol 7.8
    1,1-dichloroethane 0.27
    2-methyl-1-pentanol 1.05
    methyl formate 17.23
    2-methyl-1-butanol 1.64
    n-decane 0.06
    butyronitrile 0.76
    3,7-dimethyl-1-octanol 0.63
    1-chlorooctane 0.23
    1-chlorotetradecane 0.08
    n-nonane 0.05
    undecane 0.04
    tert-butylcyclohexane 0.01
    cyclooctane 0.03
    cyclopentanol 5.16
    tetrahydropyran 6.47
    tert-amyl methyl ether 0.83
    2,5,8-trioxanonane 18.98
    1-hexene 0.09
    2-isopropoxyethanol 8.83
    2,2,2-trifluoroethanol 8.89
    methyl butyrate 0.81

    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