Notopterol

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  • Identifiers

    CAS number
    88206-46-6

    Molecular formula
    C21H22O5

    SMILES
    CC(=CC(C/C(=C/COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/C)O)C

    Safety labels

  • Odor profile

    Fragrance
    Floral 41.89%
    Fruity 40.32%
    Sweet 38.28%
    Spicy 26.1%
    Balsamic 24.36%
    Berry 24.15%
    Woody 23.26%
    Grape 22.87%
    Powdery 22.36%
    Dry 22.35%

     

    Flavor
    Bitter 65.33%
    Odorless 20.6%
    Heather 19.36%
    Parsley 19.35%
    Lovage 19.01%
    Broom 18.91%
    Genet 18.85%
    Cedarleaf 18.78%
    Ethyl benzoate 18.64%
    Leaves 18.27%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.5

    pKa est.
    8.38 (weak base)

    Molecular weight
    354.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    570°C

    Flash point

    • 240.1 ˚C est.

  • Synonyms

    • Notopterol
    • 88206-46-6
    • DTXSID101318526
    • 4-[(2E)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one
    • 4-((2E)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy)furo(3,2-g)chromen-7-one
    • RefChem:166850
    • DTXCID001748334
    • (E)-4-((5-Hydroxy-3,7-dimethylocta-2,6-dien-1-yl)oxy)-7H-furo[3,2-g]chromen-7-one
    • MFCD23701669
    • CHEMBL258939
    • 7H-Furo(3,2-g)(1)benzopyran-7-one, 4-((5-hydroxy-3,7-dimethyl-2,6-octadienyl)oxy)-, (E)-
    • Notopterol (Standard)
    • orb1300216
    • SCHEMBL28964767
    • CHEBI:81136
    • HY-N0564R
    • HY-N0564
    • BDBM50375219
    • s9203
    • AKOS016010745
    • CCG-268084
    • EBC-521170
    • FN73906
    • (E)-4-[(5-Hydroxy-3,7-dimethyl-2,6-octadien-1-yl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one
    • AC-34568
    • AS-56212
    • DA-66199
    • CS-0009104
    • C17499
    • Q27155093
    • 4-[(2E)-5-hydroxy-3,7-dimethyl-octa-2,6-dienoxy]furo[3,2-g]chromen-7-one
    • 4-{[(2E)-5-Hydroxy-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one
    • 4-{[(2E)-5-HYDROXY-3,7-DIMETHYLOCTA-2,6-DIEN-1-YL]OXY}-7H-FURO[3,2-G]CHROMEN-7-ONE
    • 88206-46-6

  • Applications

    Notopterol (CAS 88206-46-6) is a natural product in the furanocoumarin class derived from Notopterygium, primarily used as an intermediate and building block for the synthesis of more complex coumarin derivatives in chemical research and manufacturing. It is employed as an analytical reference and standard to support method development and the determination and quantification of related compounds in natural product analyses. In pharmaceutical and biomedical research, Notopterol is evaluated for potential biological activities and serves as a scaffold for derivative synthesis and drug-discovery studies. In agricultural and agrochemical contexts, it is explored as a lead scaffold for biologically active compounds to probe effects on pests and biological systems. Other industrial roles include use as a starting material for synthesis of furanocoumarin-based materials and as a reference in analytical workflows. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 27.7
    methanol 42.44
    isopropanol 16.74
    water 0.1
    ethyl acetate 20.53
    n-propanol 28.45
    acetone 76.42
    n-butanol 22.2
    acetonitrile 22.41
    DMF 183.12
    toluene 10.81
    isobutanol 23.02
    1,4-dioxane 50.82
    methyl acetate 41.5
    THF 131.92
    2-butanone 63.82
    n-pentanol 24.33
    sec-butanol 19.93
    n-hexane 0.4
    ethylene glycol 11.76
    NMP 166.49
    cyclohexane 0.64
    DMSO 222.72
    n-butyl acetate 18.8
    n-octanol 8.82
    chloroform 79.47
    n-propyl acetate 26.58
    acetic acid 100.73
    dichloromethane 80.26
    cyclohexanone 82.8
    propylene glycol 25.57
    isopropyl acetate 14.11
    DMAc 294.77
    2-ethoxyethanol 69.04
    isopentanol 20.92
    n-heptane 0.42
    ethyl formate 23.62
    1,2-dichloroethane 42.02
    n-hexanol 13.58
    2-methoxyethanol 99.82
    isobutyl acetate 22.03
    tetrachloromethane 4.41
    n-pentyl acetate 17.81
    transcutol 197.95
    n-heptanol 10.9
    ethylbenzene 4.41
    MIBK 22.28
    2-propoxyethanol 65.15
    tert-butanol 17.81
    MTBE 11.0
    2-butoxyethanol 38.63
    propionic acid 48.11
    o-xylene 5.65
    formic acid 39.67
    diethyl ether 9.29
    m-xylene 6.48
    p-xylene 7.85
    chlorobenzene 16.84
    dimethyl carbonate 32.37
    n-octane 0.25
    formamide 51.76
    cyclopentanone 102.66
    2-pentanone 33.79
    anisole 18.22
    cyclopentyl methyl ether 31.17
    gamma-butyrolactone 109.09
    1-methoxy-2-propanol 77.71
    pyridine 54.5
    3-pentanone 31.97
    furfural 75.22
    n-dodecane 0.36
    diethylene glycol 60.34
    diisopropyl ether 2.59
    tert-amyl alcohol 18.79
    acetylacetone 43.93
    n-hexadecane 0.42
    acetophenone 31.1
    methyl propionate 37.41
    isopentyl acetate 20.78
    trichloroethylene 97.21
    n-nonanol 9.67
    cyclohexanol 21.88
    benzyl alcohol 31.44
    2-ethylhexanol 9.55
    isooctanol 9.98
    dipropyl ether 9.01
    1,2-dichlorobenzene 15.47
    ethyl lactate 29.38
    propylene carbonate 50.9
    n-methylformamide 59.31
    2-pentanol 10.82
    n-pentane 0.31
    1-propoxy-2-propanol 42.36
    1-methoxy-2-propyl acetate 36.12
    2-(2-methoxypropoxy) propanol 51.62
    mesitylene 3.19
    ε-caprolactone 66.4
    p-cymene 4.42
    epichlorohydrin 111.1
    1,1,1-trichloroethane 20.96
    2-aminoethanol 29.38
    morpholine-4-carbaldehyde 127.65
    sulfolane 147.77
    2,2,4-trimethylpentane 0.45
    2-methyltetrahydrofuran 47.62
    n-hexyl acetate 21.28
    isooctane 0.27
    2-(2-butoxyethoxy)ethanol 59.65
    sec-butyl acetate 15.84
    tert-butyl acetate 16.67
    decalin 0.63
    glycerin 48.1
    diglyme 100.52
    acrylic acid 53.82
    isopropyl myristate 9.42
    n-butyric acid 45.29
    acetyl acetate 19.32
    di(2-ethylhexyl) phthalate 17.74
    ethyl propionate 19.43
    nitromethane 120.44
    1,2-diethoxyethane 33.85
    benzonitrile 23.38
    trioctyl phosphate 10.24
    1-bromopropane 14.56
    gamma-valerolactone 138.0
    n-decanol 7.05
    triethyl phosphate 15.28
    4-methyl-2-pentanol 8.11
    propionitrile 20.74
    vinylene carbonate 53.02
    1,1,2-trichlorotrifluoroethane 114.29
    DMS 31.62
    cumene 3.79
    2-octanol 6.47
    2-hexanone 32.3
    octyl acetate 13.26
    limonene 5.95
    1,2-dimethoxyethane 80.74
    ethyl orthosilicate 13.98
    tributyl phosphate 13.24
    diacetone alcohol 38.77
    N,N-dimethylaniline 15.72
    acrylonitrile 33.05
    aniline 25.74
    1,3-propanediol 42.71
    bromobenzene 13.8
    dibromomethane 39.73
    1,1,2,2-tetrachloroethane 76.19
    2-methyl-cyclohexyl acetate 22.8
    tetrabutyl urea 20.08
    diisobutyl methanol 5.61
    2-phenylethanol 25.23
    styrene 5.77
    dioctyl adipate 20.95
    dimethyl sulfate 59.94
    ethyl butyrate 16.73
    methyl lactate 45.92
    butyl lactate 28.54
    diethyl carbonate 14.01
    propanediol butyl ether 39.7
    triethyl orthoformate 17.28
    p-tert-butyltoluene 3.96
    methyl 4-tert-butylbenzoate 31.37
    morpholine 77.44
    tert-butylamine 6.69
    n-dodecanol 5.19
    dimethoxymethane 85.89
    ethylene carbonate 41.89
    cyrene 58.33
    2-ethoxyethyl acetate 36.16
    2-ethylhexyl acetate 16.52
    1,2,4-trichlorobenzene 26.09
    4-methylpyridine 43.1
    dibutyl ether 8.84
    2,6-dimethyl-4-heptanol 5.61
    DEF 51.72
    dimethyl isosorbide 70.58
    tetrachloroethylene 41.12
    eugenol 35.4
    triacetin 41.48
    span 80 34.71
    1,4-butanediol 23.13
    1,1-dichloroethane 27.98
    2-methyl-1-pentanol 22.8
    methyl formate 44.41
    2-methyl-1-butanol 22.7
    n-decane 0.57
    butyronitrile 18.28
    3,7-dimethyl-1-octanol 9.27
    1-chlorooctane 3.68
    1-chlorotetradecane 1.71
    n-nonane 0.42
    undecane 0.44
    tert-butylcyclohexane 0.54
    cyclooctane 0.23
    cyclopentanol 29.85
    tetrahydropyran 32.79
    tert-amyl methyl ether 11.8
    2,5,8-trioxanonane 76.45
    1-hexene 2.74
    2-isopropoxyethanol 46.75
    2,2,2-trifluoroethanol 35.04
    methyl butyrate 28.81

    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