Oxypeucedanin

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  • Identifiers

    CAS number
    26091-73-6

    Molecular formula
    C16H14O5

    SMILES
    CC1([C@@H](O1)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 41.18%
    Sweet 39.98%
    Floral 31.78%
    Powdery 27.7%
    Vanilla 27.61%
    Creamy 27.03%
    Berry 25.25%
    Caramellic 23.28%
    Nutty 22.42%
    Roasted 22.23%

     

    Flavor
    Bitter 90.15%
    Cedarleaf 19.73%
    Parsley 19.47%
    Bland 19.33%
    Sweet-like 19.22%
    Ripe apricot 18.37%
    Naphthalic 18.35%
    Red fruit 18.19%
    Lovage 18.08%
    Eugenol 18.06%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    6.03 (neutral)

    Molecular weight
    286.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    438°C

    Flash point

    • 198.72 ˚C est.

  • Synonyms

    • 26091-73-6
    • (-)-Oxypeucedanin
    • 4-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one
    • S1Y67F37PI
    • CHEBI:69830
    • OXYPEUCEDANIN, (S)-
    • OXYPEUCEDANIN, (-)-
    • 4-{[(2S)-3,3-dimethyloxiran-2-yl]methoxy}-7H-furo[3,2-g][1]benzopyran-7-one
    • 4-(((2S)-3,3-DIMETHYL-2-OXIRANYL)METHOXY)-7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE
    • 7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE, 4-(((2S)-3,3-DIMETHYL-2-OXIRANYL)METHOXY)-
    • 4-(((2S)-3,3-dimethyloxiran-2-yl)methoxy)furo(3,2-g)chromen-7-one
    • 4-(((2S)-3,3-dimethyloxiran-2-yl)methoxy)-7H-furo(3,2-g)(1)benzopyran-7-one
    • RefChem:169067
    • (RS)-OXYPEUCEDANIN
    • 4-((3,3-Dimethyloxiran-2-yl)methoxy)-7H-furo(3,2-g)chromen-7-one
    • 4-((3,3-Dimethyloxiran-2-yl)methoxy)-7H-furo[3,2-g]chromen-7-one
    • 5-EPOXYISOPENTENYLOXYPSORALENE
    • 737-52-0
    • 737-52-0 26091-73-6
    • oxypeucedanin
    • QTAGQHZOLRFCBU-UHFFFAOYSA-N
    • CCRIS 5725
    • (S)-(-)-OXYPEUCEDANIN
    • 7H-Furo(3,2-g)(1)benzopyran-7-one, 4-((3,3-dimethyloxiranyl)methoxy)-, (S-)-
    • oxypeucedanine
    • UNII-S1Y67F37PI
    • CHEMBL510120
    • SCHEMBL29391465
    • DTXSID70948965
    • 7H-Furo[3,2-g][1]benzopyran-7-one, 4-[(3,3-dimethyloxiranyl)methoxy]-,(S)-
    • BDBM50361376
    • AKOS037515166
    • XO167943
    • C09282
    • Q27104977
    • 737-52-0

  • Applications

    Oxypeucedanin (CAS 26091-73-6) may be used as an intermediate for the synthesis of furanocoumarin derivatives and related natural product frameworks, supporting medicinal chemistry research and library development. In phytochemical analysis, it is often used as a reference standard or marker compound for quantifying and identifying furanocoumarins in plant samples. It may also serve as a starting point for the synthesis of derivatives based on oxypeucedanin to explore structure-property relationships in academic and industrial research. Additionally, oxypeucedanin is explored in photochemical and photopharmacology studies to understand the behavior of furanocoumarins under light, informing analytical method development and material science applications. Its use and handling are subject to local regulations and applicable formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 23.74
    methanol 22.55
    isopropanol 19.52
    water 0.03
    ethyl acetate 40.06
    n-propanol 21.05
    acetone 95.19
    n-butanol 17.24
    acetonitrile 55.44
    DMF 165.69
    toluene 7.83
    isobutanol 17.98
    1,4-dioxane 88.45
    methyl acetate 71.77
    THF 133.1
    2-butanone 92.59
    n-pentanol 14.37
    sec-butanol 21.23
    n-hexane 0.22
    ethylene glycol 19.23
    NMP 107.02
    cyclohexane 0.5
    DMSO 271.88
    n-butyl acetate 27.89
    n-octanol 4.61
    chloroform 90.73
    n-propyl acetate 33.36
    acetic acid 66.01
    dichloromethane 84.64
    cyclohexanone 77.44
    propylene glycol 28.0
    isopropyl acetate 29.54
    DMAc 287.53
    2-ethoxyethanol 85.3
    isopentanol 20.08
    n-heptane 0.27
    ethyl formate 26.12
    1,2-dichloroethane 49.49
    n-hexanol 10.22
    2-methoxyethanol 138.15
    isobutyl acetate 26.43
    tetrachloromethane 3.59
    n-pentyl acetate 13.63
    transcutol 265.17
    n-heptanol 5.15
    ethylbenzene 4.28
    MIBK 29.67
    2-propoxyethanol 72.2
    tert-butanol 24.03
    MTBE 24.23
    2-butoxyethanol 31.61
    propionic acid 37.97
    o-xylene 5.99
    formic acid 27.57
    diethyl ether 18.35
    m-xylene 5.28
    p-xylene 7.08
    chlorobenzene 15.51
    dimethyl carbonate 36.46
    n-octane 0.14
    formamide 57.25
    cyclopentanone 93.48
    2-pentanone 46.84
    anisole 26.35
    cyclopentyl methyl ether 30.79
    gamma-butyrolactone 95.2
    1-methoxy-2-propanol 101.52
    pyridine 59.93
    3-pentanone 38.01
    furfural 81.74
    n-dodecane 0.29
    diethylene glycol 90.72
    diisopropyl ether 5.28
    tert-amyl alcohol 25.02
    acetylacetone 69.84
    n-hexadecane 0.35
    acetophenone 34.69
    methyl propionate 47.58
    isopentyl acetate 30.72
    trichloroethylene 122.07
    n-nonanol 5.65
    cyclohexanol 19.94
    benzyl alcohol 29.94
    2-ethylhexanol 8.09
    isooctanol 5.87
    dipropyl ether 10.61
    1,2-dichlorobenzene 15.42
    ethyl lactate 32.82
    propylene carbonate 45.97
    n-methylformamide 57.71
    2-pentanol 11.31
    n-pentane 0.2
    1-propoxy-2-propanol 50.73
    1-methoxy-2-propyl acetate 60.58
    2-(2-methoxypropoxy) propanol 66.04
    mesitylene 2.94
    ε-caprolactone 63.47
    p-cymene 4.69
    epichlorohydrin 146.5
    1,1,1-trichloroethane 30.71
    2-aminoethanol 27.92
    morpholine-4-carbaldehyde 144.56
    sulfolane 119.76
    2,2,4-trimethylpentane 0.54
    2-methyltetrahydrofuran 59.7
    n-hexyl acetate 18.11
    isooctane 0.3
    2-(2-butoxyethoxy)ethanol 71.45
    sec-butyl acetate 25.46
    tert-butyl acetate 31.15
    decalin 0.59
    glycerin 59.73
    diglyme 129.78
    acrylic acid 46.56
    isopropyl myristate 10.08
    n-butyric acid 38.67
    acetyl acetate 29.68
    di(2-ethylhexyl) phthalate 15.56
    ethyl propionate 30.11
    nitromethane 146.75
    1,2-diethoxyethane 47.3
    benzonitrile 27.53
    trioctyl phosphate 8.93
    1-bromopropane 14.97
    gamma-valerolactone 152.11
    n-decanol 4.77
    triethyl phosphate 20.38
    4-methyl-2-pentanol 9.59
    propionitrile 34.6
    vinylene carbonate 46.41
    1,1,2-trichlorotrifluoroethane 117.89
    DMS 44.04
    cumene 3.6
    2-octanol 3.42
    2-hexanone 35.03
    octyl acetate 13.19
    limonene 6.4
    1,2-dimethoxyethane 116.13
    ethyl orthosilicate 17.53
    tributyl phosphate 14.32
    diacetone alcohol 56.81
    N,N-dimethylaniline 17.42
    acrylonitrile 53.33
    aniline 23.21
    1,3-propanediol 44.18
    bromobenzene 13.1
    dibromomethane 36.51
    1,1,2,2-tetrachloroethane 90.72
    2-methyl-cyclohexyl acetate 26.17
    tetrabutyl urea 18.99
    diisobutyl methanol 6.42
    2-phenylethanol 24.65
    styrene 5.79
    dioctyl adipate 21.22
    dimethyl sulfate 66.21
    ethyl butyrate 24.01
    methyl lactate 52.47
    butyl lactate 22.32
    diethyl carbonate 22.03
    propanediol butyl ether 33.91
    triethyl orthoformate 23.11
    p-tert-butyltoluene 4.36
    methyl 4-tert-butylbenzoate 27.99
    morpholine 118.64
    tert-butylamine 8.78
    n-dodecanol 3.98
    dimethoxymethane 91.42
    ethylene carbonate 39.02
    cyrene 57.88
    2-ethoxyethyl acetate 38.51
    2-ethylhexyl acetate 22.81
    1,2,4-trichlorobenzene 25.73
    4-methylpyridine 47.38
    dibutyl ether 8.24
    2,6-dimethyl-4-heptanol 6.42
    DEF 53.67
    dimethyl isosorbide 79.78
    tetrachloroethylene 36.17
    eugenol 31.1
    triacetin 45.11
    span 80 33.24
    1,4-butanediol 20.36
    1,1-dichloroethane 37.99
    2-methyl-1-pentanol 17.18
    methyl formate 42.56
    2-methyl-1-butanol 19.61
    n-decane 0.35
    butyronitrile 25.13
    3,7-dimethyl-1-octanol 8.5
    1-chlorooctane 2.37
    1-chlorotetradecane 1.47
    n-nonane 0.24
    undecane 0.32
    tert-butylcyclohexane 0.49
    cyclooctane 0.18
    cyclopentanol 24.03
    tetrahydropyran 44.65
    tert-amyl methyl ether 20.71
    2,5,8-trioxanonane 102.42
    1-hexene 1.63
    2-isopropoxyethanol 54.97
    2,2,2-trifluoroethanol 32.02
    methyl butyrate 37.73

    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