Alloimperatorin

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  • Identifiers

    CAS number
    642-05-7

    Molecular formula
    C16H14O4

    SMILES
    CC(=CCC1=C2C=CC(=O)OC2=C(C3=C1C=CO3)O)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 54.03%
    Phenolic 28.52%
    Dry 28.09%
    Sweet 27.77%
    Spicy 27.45%
    Burnt 25.48%
    Woody 23.52%
    Animal 23.37%
    Powdery 22.92%
    Berry 22.61%

     

    Flavor
    Bitter 89.45%
    Cedarleaf 20.15%
    Parsley 19.78%
    Lovage 19.62%
    Nitrile 18.69%
    Very strong 18.6%
    Ripe apricot 18.55%
    Heather 18.53%
    Broom 18.35%
    Eugenol 18.33%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    8.17 (weak base)

    Molecular weight
    270.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    530°C

    Flash point

    • 216.53 ˚C est.

  • Synonyms

    • Alloimperatorin
    • Prangenidin
    • 9-hydroxy-4-(3-methylbut-2-enyl)furo[3,2-g]chromen-7-one
    • UNII-3043NX3603
    • NSC 301051
    • NSC-301051
    • 3043NX3603
    • DTXSID20214400
    • 9-Hydroxy-4-(3-methyl-2-butenyl)-7H-furo(3,2-g)(1)benzopyran-7-one
    • 5-Benzofuranacrylic acid, 6,7-dihydroxy-4-(3-methyl-2-butenyl)-, .delta.-lactone
    • 7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE, 9-HYDROXY-4-(3-METHYL-2-BUTEN-1-YL)-
    • 9-hydroxy-4-(3-methylbut-2-enyl)furo(3,2-g)chromen-7-one
    • RefChem:110811
    • ALLOIMPERATORIN [INCI]
    • DTXCID80136891
    • 5-Benzofuranacrylic acid, 6,7-dihydroxy-4-(3-methyl-2-butenyl)-, delta-lactone
    • KDXVVZMYSLWJMA-UHFFFAOYSA-N
    • 642-05-7
    • 9-hydroxy-4-(3-methylbut-2-en-1-yl)-7H-furo[3,2-g]chromen-7-one
    • 7H-Furo[3,2-g][1]benzopyran-7-one, 9-hydroxy-4-(3-methyl-2-butenyl)-
    • allo-imperatorin
    • 7H-Furo(3,2-g)(1)benzopyran-7-one, 9-hydroxy-4-(3-methyl-2-butenyl)-
    • CHEBI:2599
    • orb1297470
    • SCHEMBL6272567
    • HY-N2623
    • MFCD08692712
    • NSC301051
    • STK691969
    • AKOS000276831
    • EBC-617263
    • DA-60930
    • MS-23822
    • CS-0023030
    • NS00094653
    • C09053
    • E80539
    • 7H-Furo[3, 9-hydroxy-4-(3-methyl-2-butenyl)-
    • AN-668/21246024
    • Q27105729
    • 9-Hydroxy-4-(3-methyl-2-butenyl)-7H-furo[3,2-g]chromen-7-one #
    • 9-Hydroxy-4-(3-methylbut-2-en-1-yl)-7H-furo[3,2-g][1]benzopyran-7-one
    • 642-05-7

  • Applications

    Alloimperatorin is primarily used in chemical and pharmaceutical development as a synthetic intermediate and building block for furanocoumarin derivatives. It is commonly used as a reference standard and analytical material for the analysis of furanocoumarin constituents in plant extracts. In pharmaceutical research, it is often evaluated for biological activity in vitro, and its derivatives are developed for structure-activity relationship (SAR) studies. Additionally, alloimperatorin serves as a starting material for the synthesis of related natural products and derivatives in academic and research settings, and its use is typically limited to research and development, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 19.72
    methanol 15.23
    isopropanol 12.29
    water 0.01
    ethyl acetate 32.8
    n-propanol 21.28
    acetone 34.41
    n-butanol 20.56
    acetonitrile 12.29
    DMF 201.0
    toluene 28.05
    isobutanol 17.27
    1,4-dioxane 41.59
    methyl acetate 46.06
    THF 115.44
    2-butanone 71.18
    n-pentanol 14.23
    sec-butanol 19.51
    n-hexane 0.2
    ethylene glycol 6.1
    NMP 163.56
    cyclohexane 0.53
    DMSO 88.45
    n-butyl acetate 27.72
    n-octanol 5.56
    chloroform 48.32
    n-propyl acetate 26.82
    acetic acid 27.63
    dichloromethane 58.35
    cyclohexanone 78.57
    propylene glycol 10.56
    isopropyl acetate 26.67
    DMAc 268.09
    2-ethoxyethanol 43.15
    isopentanol 25.2
    n-heptane 0.28
    ethyl formate 14.66
    1,2-dichloroethane 50.13
    n-hexanol 17.45
    2-methoxyethanol 84.1
    isobutyl acetate 19.76
    tetrachloromethane 2.74
    n-pentyl acetate 20.25
    transcutol 147.33
    n-heptanol 9.51
    ethylbenzene 10.27
    MIBK 28.81
    2-propoxyethanol 59.01
    tert-butanol 20.99
    MTBE 22.71
    2-butoxyethanol 33.74
    propionic acid 21.62
    o-xylene 14.76
    formic acid 11.36
    diethyl ether 18.88
    m-xylene 15.25
    p-xylene 13.4
    chlorobenzene 24.16
    dimethyl carbonate 32.27
    n-octane 0.19
    formamide 31.23
    cyclopentanone 105.93
    2-pentanone 44.29
    anisole 32.23
    cyclopentyl methyl ether 47.44
    gamma-butyrolactone 93.89
    1-methoxy-2-propanol 63.84
    pyridine 94.49
    3-pentanone 39.59
    furfural 80.34
    n-dodecane 0.27
    diethylene glycol 45.2
    diisopropyl ether 5.79
    tert-amyl alcohol 27.37
    acetylacetone 45.21
    n-hexadecane 0.32
    acetophenone 38.79
    methyl propionate 48.71
    isopentyl acetate 31.73
    trichloroethylene 113.24
    n-nonanol 6.98
    cyclohexanol 22.92
    benzyl alcohol 36.91
    2-ethylhexanol 12.82
    isooctanol 9.47
    dipropyl ether 9.35
    1,2-dichlorobenzene 21.84
    ethyl lactate 20.93
    propylene carbonate 39.78
    n-methylformamide 44.62
    2-pentanol 13.79
    n-pentane 0.26
    1-propoxy-2-propanol 36.52
    1-methoxy-2-propyl acetate 49.25
    2-(2-methoxypropoxy) propanol 43.37
    mesitylene 6.53
    ε-caprolactone 67.6
    p-cymene 8.03
    epichlorohydrin 142.03
    1,1,1-trichloroethane 20.95
    2-aminoethanol 16.21
    morpholine-4-carbaldehyde 138.36
    sulfolane 114.61
    2,2,4-trimethylpentane 0.74
    2-methyltetrahydrofuran 63.38
    n-hexyl acetate 20.64
    isooctane 0.41
    2-(2-butoxyethoxy)ethanol 51.4
    sec-butyl acetate 22.23
    tert-butyl acetate 32.35
    decalin 0.83
    glycerin 25.27
    diglyme 92.35
    acrylic acid 24.93
    isopropyl myristate 9.29
    n-butyric acid 29.85
    acetyl acetate 19.64
    di(2-ethylhexyl) phthalate 15.03
    ethyl propionate 26.4
    nitromethane 58.3
    1,2-diethoxyethane 33.25
    benzonitrile 30.47
    trioctyl phosphate 9.17
    1-bromopropane 18.95
    gamma-valerolactone 137.7
    n-decanol 5.45
    triethyl phosphate 16.17
    4-methyl-2-pentanol 11.72
    propionitrile 19.12
    vinylene carbonate 38.43
    1,1,2-trichlorotrifluoroethane 87.13
    DMS 38.27
    cumene 7.18
    2-octanol 5.99
    2-hexanone 27.78
    octyl acetate 12.09
    limonene 10.25
    1,2-dimethoxyethane 67.81
    ethyl orthosilicate 15.47
    tributyl phosphate 11.58
    diacetone alcohol 53.36
    N,N-dimethylaniline 23.98
    acrylonitrile 33.07
    aniline 46.68
    1,3-propanediol 26.17
    bromobenzene 21.54
    dibromomethane 29.94
    1,1,2,2-tetrachloroethane 73.02
    2-methyl-cyclohexyl acetate 24.22
    tetrabutyl urea 17.27
    diisobutyl methanol 7.8
    2-phenylethanol 37.03
    styrene 13.12
    dioctyl adipate 17.71
    dimethyl sulfate 57.57
    ethyl butyrate 21.03
    methyl lactate 34.23
    butyl lactate 21.8
    diethyl carbonate 16.52
    propanediol butyl ether 27.5
    triethyl orthoformate 18.3
    p-tert-butyltoluene 7.42
    methyl 4-tert-butylbenzoate 30.49
    morpholine 81.11
    tert-butylamine 10.19
    n-dodecanol 4.16
    dimethoxymethane 90.92
    ethylene carbonate 28.29
    cyrene 46.03
    2-ethoxyethyl acetate 40.22
    2-ethylhexyl acetate 25.4
    1,2,4-trichlorobenzene 32.16
    4-methylpyridine 84.63
    dibutyl ether 7.32
    2,6-dimethyl-4-heptanol 7.8
    DEF 70.1
    dimethyl isosorbide 67.05
    tetrachloroethylene 37.69
    eugenol 35.39
    triacetin 30.65
    span 80 27.57
    1,4-butanediol 8.57
    1,1-dichloroethane 27.25
    2-methyl-1-pentanol 20.71
    methyl formate 28.96
    2-methyl-1-butanol 25.81
    n-decane 0.37
    butyronitrile 16.69
    3,7-dimethyl-1-octanol 9.66
    1-chlorooctane 2.92
    1-chlorotetradecane 1.51
    n-nonane 0.26
    undecane 0.31
    tert-butylcyclohexane 0.78
    cyclooctane 0.21
    cyclopentanol 22.52
    tetrahydropyran 42.69
    tert-amyl methyl ether 24.59
    2,5,8-trioxanonane 66.26
    1-hexene 2.48
    2-isopropoxyethanol 32.8
    2,2,2-trifluoroethanol 10.89
    methyl butyrate 32.17

    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