Phellopterin

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  • Identifiers

    CAS number
    2543-94-4

    Molecular formula
    C17H16O5

    SMILES
    CC(=CCOC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 50.18%
    Spicy 32.86%
    Sweet 31.76%
    Herbal 28.99%
    Floral 27.03%
    Berry 26.67%
    Woody 25.65%
    Caramellic 25.21%
    Dry 24.33%
    Phenolic 24.09%

     

    Flavor
    Bitter 79.42%
    Parsley 21.46%
    Cedarleaf 19.6%
    Lovage 19.6%
    Eugenol 19.23%
    Ripe apricot 19.07%
    Red fruit 18.64%
    Carrot 18.64%
    Heather 18.57%
    Ethyl benzoate 18.52%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    7.42 (neutral)

    Molecular weight
    300.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    484°C

    Flash point

    • 208.73 ˚C est.

  • Synonyms

    • Phellopterin
    • 2543-94-4
    • 4-methoxy-9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one
    • M7UP6XJ2AA
    • DTXSID30180086
    • NSC-152469
    • 4-METHOXY-9-[(3-METHYLBUT-2-EN-1-YL)OXY]-7H-FURO[3,2-G]CHROMEN-7-ONE
    • 4-methoxy-9-(3-methylbut-2-enoxy)furo(3,2-g)chromen-7-one
    • 4-methoxy-9-((3-methylbut-2-en-1-yl)oxy)-7H-furo(3,2-g)chromen-7-one
    • 4-Methoxy-9-((3-Methylbut-2-En-1-Yl)Oxy)-7H-Furo[3,2-G]Chromen-7-One
    • 4-Methoxy-9-((3-methyl-2-buten-1-yl)oxy)-7H-furo(3,2-g)(1)benzopyran-7-one
    • 4-Methoxy-9-[(3-methyl-2-buten-1-yl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one
    • RefChem:860507
    • DTXCID40102577
    • 110-046-4
    • Phelloptorin
    • MLS000574895
    • SMR000156210
    • Phelloterin
    • 7H-Furo(3,2-g)(1)benzopyran-7-one, 4-methoxy-9-((3-methyl-2-butenyl)oxy)-
    • 7H-Furo[3,2-g][1]benzopyran-7-one, 4-methoxy-9-[(3-methyl-2-butenyl)oxy]-
    • BMLZFLQMBMYVHG-UHFFFAOYSA-N
    • MFCD00022251
    • NSC 152469
    • Phellopterin (Standard)
    • UNII-M7UP6XJ2AA
    • cid_98608
    • CHEMBL452751
    • orb1303552
    • SCHEMBL2468854
    • BDBM81058
    • CHEBI:80887
    • HY-N2110R
    • HMS2203M11
    • HMS3356N05
    • HY-N2110
    • NSC152469
    • AKOS024465013
    • EBC-616711
    • FP74418
    • NCGC00247535-01
    • DA-66657
    • MS-24326
    • CS-0018631
    • NS00094667
    • C17047
    • AE-641/05533037
    • AK-693/21141028
    • Q3742334
    • B2703-464838
    • 4-methoxy-9-(3-methylbut-2-enoxy)-7-furo[3,2-g][1]benzopyranone
    • 4-Methoxy-9-[(3-methyl-2-butenyl)oxy]-7H-furo[3,2-g]chromen-7-one #
    • 4-Methoxy-9-[(3-methylbut-2-en-1-yl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one
    • 7H-Furo[3,2-g][1]benzopyran-7-one, 4-methoxy-9-[(3-methyl-2-buten-1-yl)oxy]-
    • 2543-94-4

  • Applications

    Phellopterin, CAS 2543-94-4, is primarily used as an intermediate and building block for the synthesis of furanocoumarin derivatives in pharmaceutical and natural product chemistry research; it serves as an intermediate in synthetic routes to related furanocoumarins. In analytical chemistry, it is frequently employed as a reference standard to develop and validate LC/UV and LC-MS methods for organic heterocycles and natural products. Additionally, it is studied for its photochemical and photophysical properties, supporting assessments of light-driven behavior and potential use in photoactive materials or light-activated processes. These applications reflect its role as a synthetic intermediate, analytical reference material, and a research reagent with relevance to natural products and materials science, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 17.27
    methanol 15.28
    isopropanol 12.94
    water 0.02
    ethyl acetate 64.4
    n-propanol 17.45
    acetone 82.87
    n-butanol 18.97
    acetonitrile 53.55
    DMF 189.93
    toluene 37.31
    isobutanol 18.19
    1,4-dioxane 55.56
    methyl acetate 84.31
    THF 155.78
    2-butanone 82.07
    n-pentanol 17.08
    sec-butanol 19.55
    n-hexane 1.05
    ethylene glycol 10.55
    NMP 262.53
    cyclohexane 2.67
    DMSO 170.1
    n-butyl acetate 46.81
    n-octanol 8.27
    chloroform 300.87
    n-propyl acetate 46.36
    acetic acid 93.84
    dichloromethane 343.18
    cyclohexanone 121.01
    propylene glycol 12.98
    isopropyl acetate 43.01
    DMAc 260.24
    2-ethoxyethanol 48.57
    isopentanol 24.87
    n-heptane 1.12
    ethyl formate 42.09
    1,2-dichloroethane 197.85
    n-hexanol 19.62
    2-methoxyethanol 73.43
    isobutyl acetate 33.57
    tetrachloromethane 21.75
    n-pentyl acetate 31.54
    transcutol 157.66
    n-heptanol 11.2
    ethylbenzene 18.68
    MIBK 40.19
    2-propoxyethanol 60.18
    tert-butanol 21.39
    MTBE 26.61
    2-butoxyethanol 37.86
    propionic acid 53.14
    o-xylene 24.58
    formic acid 30.01
    diethyl ether 24.9
    m-xylene 23.94
    p-xylene 25.49
    chlorobenzene 72.74
    dimethyl carbonate 69.41
    n-octane 0.6
    formamide 60.97
    cyclopentanone 177.77
    2-pentanone 61.13
    anisole 45.29
    cyclopentyl methyl ether 64.33
    gamma-butyrolactone 203.63
    1-methoxy-2-propanol 52.76
    pyridine 124.19
    3-pentanone 58.15
    furfural 174.66
    n-dodecane 0.74
    diethylene glycol 56.41
    diisopropyl ether 9.0
    tert-amyl alcohol 28.81
    acetylacetone 91.39
    n-hexadecane 0.87
    acetophenone 64.5
    methyl propionate 78.44
    isopentyl acetate 47.99
    trichloroethylene 433.21
    n-nonanol 9.55
    cyclohexanol 34.73
    benzyl alcohol 51.83
    2-ethylhexanol 17.32
    isooctanol 11.58
    dipropyl ether 14.88
    1,2-dichlorobenzene 72.16
    ethyl lactate 38.11
    propylene carbonate 106.14
    n-methylformamide 66.44
    2-pentanol 15.07
    n-pentane 1.12
    1-propoxy-2-propanol 41.73
    1-methoxy-2-propyl acetate 68.13
    2-(2-methoxypropoxy) propanol 59.79
    mesitylene 11.88
    ε-caprolactone 102.69
    p-cymene 15.03
    epichlorohydrin 269.25
    1,1,1-trichloroethane 119.73
    2-aminoethanol 16.33
    morpholine-4-carbaldehyde 174.52
    sulfolane 248.58
    2,2,4-trimethylpentane 2.01
    2-methyltetrahydrofuran 90.81
    n-hexyl acetate 33.46
    isooctane 0.99
    2-(2-butoxyethoxy)ethanol 58.07
    sec-butyl acetate 35.31
    tert-butyl acetate 45.31
    decalin 2.79
    glycerin 33.14
    diglyme 112.16
    acrylic acid 71.02
    isopropyl myristate 15.72
    n-butyric acid 58.43
    acetyl acetate 61.76
    di(2-ethylhexyl) phthalate 27.24
    ethyl propionate 46.24
    nitromethane 189.5
    1,2-diethoxyethane 39.92
    benzonitrile 63.33
    trioctyl phosphate 16.56
    1-bromopropane 60.82
    gamma-valerolactone 184.63
    n-decanol 7.8
    triethyl phosphate 33.01
    4-methyl-2-pentanol 13.11
    propionitrile 42.59
    vinylene carbonate 109.37
    1,1,2-trichlorotrifluoroethane 219.21
    DMS 69.98
    cumene 13.2
    2-octanol 7.76
    2-hexanone 43.14
    octyl acetate 21.64
    limonene 19.69
    1,2-dimethoxyethane 75.2
    ethyl orthosilicate 28.27
    tributyl phosphate 22.26
    diacetone alcohol 60.2
    N,N-dimethylaniline 33.54
    acrylonitrile 73.56
    aniline 60.74
    1,3-propanediol 26.03
    bromobenzene 74.58
    dibromomethane 177.77
    1,1,2,2-tetrachloroethane 273.83
    2-methyl-cyclohexyl acetate 43.87
    tetrabutyl urea 30.2
    diisobutyl methanol 10.65
    2-phenylethanol 46.73
    styrene 25.31
    dioctyl adipate 32.21
    dimethyl sulfate 140.08
    ethyl butyrate 38.4
    methyl lactate 58.65
    butyl lactate 32.89
    diethyl carbonate 34.84
    propanediol butyl ether 31.06
    triethyl orthoformate 31.48
    p-tert-butyltoluene 12.57
    methyl 4-tert-butylbenzoate 51.69
    morpholine 82.73
    tert-butylamine 11.82
    n-dodecanol 6.4
    dimethoxymethane 88.78
    ethylene carbonate 78.61
    cyrene 74.68
    2-ethoxyethyl acetate 55.7
    2-ethylhexyl acetate 41.08
    1,2,4-trichlorobenzene 96.35
    4-methylpyridine 114.36
    dibutyl ether 11.94
    2,6-dimethyl-4-heptanol 10.65
    DEF 87.59
    dimethyl isosorbide 98.4
    tetrachloroethylene 158.62
    eugenol 51.73
    triacetin 58.77
    span 80 37.91
    1,4-butanediol 12.7
    1,1-dichloroethane 121.65
    2-methyl-1-pentanol 25.37
    methyl formate 66.1
    2-methyl-1-butanol 27.36
    n-decane 1.02
    butyronitrile 35.45
    3,7-dimethyl-1-octanol 13.49
    1-chlorooctane 7.06
    1-chlorotetradecane 3.62
    n-nonane 0.79
    undecane 0.85
    tert-butylcyclohexane 2.11
    cyclooctane 0.92
    cyclopentanol 37.99
    tetrahydropyran 53.04
    tert-amyl methyl ether 29.83
    2,5,8-trioxanonane 86.15
    1-hexene 7.06
    2-isopropoxyethanol 39.49
    2,2,2-trifluoroethanol 51.49
    methyl butyrate 57.76

    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