Byakangelicol

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  • Identifiers

    CAS number
    26091-79-2

    Molecular formula
    C17H16O6

    SMILES
    CC1([C@H](O1)COC2=C3C(=C(C4=C2OC(=O)C=C4)OC)C=CO3)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 50.13%
    Sweet 32.45%
    Berry 30.26%
    Vanilla 28.29%
    Powdery 27.34%
    Floral 27.02%
    Caramellic 24.65%
    Creamy 24.42%
    Burnt 22.45%
    Roasted 21.93%

     

    Flavor
    Bitter 90.38%
    Bland 23.08%
    Parsley 20.28%
    Cedarleaf 19.87%
    Sweet-like 19.69%
    Eugenol 18.75%
    Ripe apricot 18.47%
    Carrot 18.46%
    Red fruit 18.28%
    Lovage 18.09%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    6.69 (neutral)

    Molecular weight
    316.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    517°C

    Flash point

    • 197.21 ˚C est.

  • Synonyms

    • Byakangelicol
    • 26091-79-2
    • 9-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-4-methoxyfuro[3,2-g]chromen-7-one
    • DTXSID70180727
    • 9-(((2R)-3,3-dimethyloxiran-2-yl)methoxy)-4-methoxyfuro(3,2-g)chromen-7-one
    • RefChem:122438
    • DTXCID10103218
    • 866-350-9
    • CHEMBL1934196
    • (R)-9-((3,3-Dimethyl-2-oxiranyl)methoxy)-4-methoxyfuro(3,2-g)chromen-7-one
    • 9-{[(2R)-3,3-dimethyloxiran-2-yl]methoxy}-4-methoxy-7H-furo[3,2-g]chromen-7-one
    • orb1300269
    • SCHEMBL28985145
    • SCHEMBL30117221
    • CHEBI:80800
    • 9-[(3,3-Dimethyl-2-oxiranyl)methoxy]-4-methoxy-7H-furo[3,2-g]chromen-7-one #
    • ORBITTMJKIGFNH-LLVKDONJSA-N
    • HY-N0074
    • BDBM50361389
    • AKOS037514577
    • EBC-615840
    • FB74110
    • AC-33999
    • BS-16330
    • DA-51494
    • CS-0007116
    • C16925
    • Q27149843
    • 7H-Furo(3,2-g)(1)benzopyran-7-one, 9-((3,3-dimethyloxiranyl)methoxy)-4-methoxy-, (R)-
    • 9-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-4-methoxy-furo[3,2-g]chromen-7-one
    • 9-{[(2R)-3,3-Dimethyloxiran-2-yl]methoxy}-4-methoxy-7H-furo[3,2-g][1]benzopyran-7-one
    • 26091-79-2

  • Applications

    Byakangelicol (CAS 26091-79-2) is a furanocoumarin primarily used as an intermediate in the synthesis of related furanocoumarin derivatives, supporting pharmaceutical and agrochemical programs. It is commonly used as an analytical reference standard for the detection and quantification of furanocoumarins in natural product extracts. It may be considered a precursor for fragrance and cosmetic formulations linked to the coumarin family, subject to applicable regulatory limits. In polymer and coating applications, it is of interest for photochemical studies and can act as a photosensitizer or research substrate for UV-curable systems. As a building block for UV-active materials, it can be explored in specialty plastics and coatings research under appropriate safety and regulatory controls.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 12.35
    methanol 11.92
    isopropanol 8.39
    water 0.03
    ethyl acetate 39.15
    n-propanol 11.02
    acetone 51.11
    n-butanol 10.07
    acetonitrile 41.63
    DMF 92.55
    toluene 9.66
    isobutanol 9.83
    1,4-dioxane 37.87
    methyl acetate 56.29
    THF 87.73
    2-butanone 54.38
    n-pentanol 8.33
    sec-butanol 11.19
    n-hexane 0.22
    ethylene glycol 12.09
    NMP 127.16
    cyclohexane 0.66
    DMSO 128.78
    n-butyl acetate 23.47
    n-octanol 3.55
    chloroform 117.37
    n-propyl acetate 28.57
    acetic acid 74.07
    dichloromethane 142.52
    cyclohexanone 64.26
    propylene glycol 12.24
    isopropyl acetate 26.39
    DMAc 181.68
    2-ethoxyethanol 40.96
    isopentanol 11.9
    n-heptane 0.36
    ethyl formate 24.95
    1,2-dichloroethane 65.73
    n-hexanol 7.99
    2-methoxyethanol 64.57
    isobutyl acetate 19.55
    tetrachloromethane 6.05
    n-pentyl acetate 13.57
    transcutol 109.81
    n-heptanol 4.61
    ethylbenzene 4.73
    MIBK 21.04
    2-propoxyethanol 44.46
    tert-butanol 11.86
    MTBE 14.29
    2-butoxyethanol 22.36
    propionic acid 34.77
    o-xylene 6.78
    formic acid 32.02
    diethyl ether 11.95
    m-xylene 6.21
    p-xylene 7.3
    chlorobenzene 21.22
    dimethyl carbonate 37.28
    n-octane 0.16
    formamide 57.58
    cyclopentanone 85.06
    2-pentanone 33.28
    anisole 19.92
    cyclopentyl methyl ether 27.53
    gamma-butyrolactone 106.11
    1-methoxy-2-propanol 43.47
    pyridine 54.11
    3-pentanone 31.64
    furfural 88.93
    n-dodecane 0.25
    diethylene glycol 50.35
    diisopropyl ether 3.97
    tert-amyl alcohol 15.7
    acetylacetone 55.05
    n-hexadecane 0.29
    acetophenone 30.91
    methyl propionate 45.5
    isopentyl acetate 23.89
    trichloroethylene 166.85
    n-nonanol 4.47
    cyclohexanol 15.73
    benzyl alcohol 23.14
    2-ethylhexanol 7.02
    isooctanol 4.83
    dipropyl ether 7.97
    1,2-dichlorobenzene 21.47
    ethyl lactate 26.44
    propylene carbonate 56.42
    n-methylformamide 41.59
    2-pentanol 7.25
    n-pentane 0.25
    1-propoxy-2-propanol 31.56
    1-methoxy-2-propyl acetate 44.7
    2-(2-methoxypropoxy) propanol 41.0
    mesitylene 3.18
    ε-caprolactone 60.24
    p-cymene 5.19
    epichlorohydrin 129.35
    1,1,1-trichloroethane 39.4
    2-aminoethanol 14.78
    morpholine-4-carbaldehyde 110.58
    sulfolane 127.42
    2,2,4-trimethylpentane 0.54
    2-methyltetrahydrofuran 46.97
    n-hexyl acetate 15.44
    isooctane 0.25
    2-(2-butoxyethoxy)ethanol 39.73
    sec-butyl acetate 20.52
    tert-butyl acetate 24.82
    decalin 0.62
    glycerin 32.07
    diglyme 75.43
    acrylic acid 47.63
    isopropyl myristate 7.57
    n-butyric acid 33.29
    acetyl acetate 36.6
    di(2-ethylhexyl) phthalate 13.52
    ethyl propionate 27.96
    nitromethane 143.51
    1,2-diethoxyethane 23.59
    benzonitrile 26.96
    trioctyl phosphate 7.81
    1-bromopropane 19.15
    gamma-valerolactone 120.94
    n-decanol 3.54
    triethyl phosphate 18.64
    4-methyl-2-pentanol 6.07
    propionitrile 28.68
    vinylene carbonate 56.04
    1,1,2-trichlorotrifluoroethane 117.22
    DMS 37.41
    cumene 3.76
    2-octanol 2.87
    2-hexanone 24.51
    octyl acetate 10.25
    limonene 6.58
    1,2-dimethoxyethane 56.16
    ethyl orthosilicate 15.48
    tributyl phosphate 11.55
    diacetone alcohol 39.15
    N,N-dimethylaniline 14.6
    acrylonitrile 48.57
    aniline 21.75
    1,3-propanediol 21.54
    bromobenzene 19.91
    dibromomethane 60.86
    1,1,2,2-tetrachloroethane 99.75
    2-methyl-cyclohexyl acetate 23.54
    tetrabutyl urea 15.39
    diisobutyl methanol 4.78
    2-phenylethanol 22.14
    styrene 6.13
    dioctyl adipate 17.1
    dimethyl sulfate 76.76
    ethyl butyrate 21.29
    methyl lactate 42.28
    butyl lactate 18.12
    diethyl carbonate 19.93
    propanediol butyl ether 19.74
    triethyl orthoformate 18.37
    p-tert-butyltoluene 4.45
    methyl 4-tert-butylbenzoate 26.22
    morpholine 55.88
    tert-butylamine 5.32
    n-dodecanol 2.81
    dimethoxymethane 54.22
    ethylene carbonate 43.85
    cyrene 49.06
    2-ethoxyethyl acetate 31.7
    2-ethylhexyl acetate 18.92
    1,2,4-trichlorobenzene 33.44
    4-methylpyridine 46.24
    dibutyl ether 5.3
    2,6-dimethyl-4-heptanol 4.78
    DEF 46.59
    dimethyl isosorbide 61.42
    tetrachloroethylene 51.12
    eugenol 27.42
    triacetin 36.24
    span 80 22.32
    1,4-butanediol 10.69
    1,1-dichloroethane 46.63
    2-methyl-1-pentanol 11.18
    methyl formate 37.27
    2-methyl-1-butanol 12.24
    n-decane 0.32
    butyronitrile 20.34
    3,7-dimethyl-1-octanol 5.94
    1-chlorooctane 2.24
    1-chlorotetradecane 1.24
    n-nonane 0.23
    undecane 0.28
    tert-butylcyclohexane 0.48
    cyclooctane 0.25
    cyclopentanol 18.19
    tetrahydropyran 26.39
    tert-amyl methyl ether 14.7
    2,5,8-trioxanonane 57.83
    1-hexene 1.58
    2-isopropoxyethanol 29.92
    2,2,2-trifluoroethanol 39.73
    methyl butyrate 34.75

    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