Isoimperatorin

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  • Identifiers

    CAS number
    482-45-1

    Molecular formula
    C16H14O4

    SMILES
    CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 40.1%
    Sweet 39.77%
    Herbal 35.71%
    Spicy 32.26%
    Floral 27.35%
    Phenolic 26.52%
    Tobacco 25.11%
    Nutty 24.3%
    Powdery 23.97%
    Caramellic 23.85%

     

    Flavor
    Bitter 79.13%
    Parsley 20.45%
    Lovage 19.83%
    Cedarleaf 19.23%
    Ripe apricot 18.87%
    Ethyl benzoate 18.66%
    Heather 18.52%
    Aniseed 18.49%
    Broom 18.46%
    Eugenol 18.45%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    7.41 (neutral)

    Molecular weight
    270.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    428°C

    Melting point expt.

    • 98-100 °C

    Flash point

    • 209.17 ˚C est.

  • Synonyms

    • Isoimperatorin
    • 482-45-1
    • Iso-imperatorin
    • 4-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one
    • 4-((3-methylbut-2-en-1-yl)oxy)-7H-furo[3,2-g]chromen-7-one
    • 4-[(3-methylbut-2-en-1-yl)oxy]-7h-furo[3,2-g]chromen-7-one
    • 0ZMV066080
    • CHEBI:66071
    • DTXSID60197460
    • 7H-Furo(3,2-g)(1)benzopyran-7-one, 4-((3-methyl-2-butenyl)oxy)-
    • 7,4-[(3-methyl-2-butenyl)oxy]-7H-furo[3,2-g]-1-benzopyran-7-one
    • 4-(3-methylbut-2-enoxy)furo(3,2-g)chromen-7-one
    • 4-((3-methylbut-2-en-1-yl)oxy)-7H-furo(3,2-g)chromen-7-one
    • 7,4-((3-methyl-2-butenyl)oxy)-7H-furo(3,2-g)-1-benzopyran-7-one
    • 7H-Furo[3,2-g][1]benzopyran-7-one, 4-((3-methyl-2-butenyl)oxy)-
    • 7H-Furo[3,2-g][1]benzopyran-7-one, 4-[(3-methyl-2-butenyl)oxy]-
    • RefChem:40284
    • DTXCID70119951
    • 801-715-8
    • Iso Imperatorin
    • MFCD00272155
    • CHEMBL448060
    • 4-PRENYLOXYPSORALEN
    • SMR000156243
    • UNII-0ZMV066080
    • 4-[(3-Methyl-2-buten-1-yl)oxy]-7H-Furo[3,2-g][1]benzopyran-7-one; 7H-Furo[3,2-g][1]benzopyran-7-one, 4-[(3-methyl-2-butenyl)oxy]- (8CI,9CI); Isoimperatorin (6CI); 4-[(3-Methyl-2-buten-1-yl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one
    • Isoimperatorin (Standard)
    • Oprea1_630212
    • Oprea1_655950
    • MLS000574919
    • MLS001048978
    • MEGxp0_000090
    • orb1304941
    • SCHEMBL15090959
    • ACon1_000176
    • HSDB 8496
    • HY-N0286R
    • WLZ4653
    • HMS2268M21
    • Isoimperatorin, analytical standard
    • HY-N0286
    • MSK40058
    • BDBM50242377
    • s3904
    • STL564896
    • AKOS015895143
    • AC-8047
    • CCG-267156
    • CS-5801
    • EBC-616602
    • FI09263
    • NCGC00180809-01
    • BS-17328
    • SY068879
    • DB-050314
    • NS00094752
    • C16976
    • 482I451
    • Q1552561
    • BRD-K40367461-001-01-0
    • 4-[(3-Methyl-2-butenyl)oxy]-7H-furo[3,2-g]chromen-7-one #
    • 4-[(3-Methyl-2-buten-1-yl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one
    • 4-[(3-Methylbut-2-en-1-yl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one
    • 482-45-1

  • Applications

    Isoimperatorin, CAS 482-45-1, is a natural furanocoumarin found in numerous plant extracts. In industry, it is primarily used as an intermediate and starting material for the synthesis of furanocoumarin derivatives for pharmaceutical and agricultural research. It is also used as an analytical reference standard in chromatographic analysis of plant extracts and for quality control of samples. Additionally, it is studied as a natural product building block for organic synthesis and in research on biological activity in pharmacology and agronomy. Photochemical properties of furanocoumarins are of interest in research, and isoimperatorin is often included in such studies.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 27.67
    methanol 25.03
    isopropanol 21.98
    water 0.02
    ethyl acetate 52.07
    n-propanol 27.68
    acetone 125.31
    n-butanol 26.69
    acetonitrile 48.56
    DMF 297.49
    toluene 27.48
    isobutanol 26.8
    1,4-dioxane 109.02
    methyl acetate 85.11
    THF 223.04
    2-butanone 108.81
    n-pentanol 24.79
    sec-butanol 26.9
    n-hexane 0.68
    ethylene glycol 16.33
    NMP 230.83
    cyclohexane 1.43
    DMSO 320.09
    n-butyl acetate 45.6
    n-octanol 10.94
    chloroform 186.46
    n-propyl acetate 46.83
    acetic acid 81.44
    dichloromethane 172.96
    cyclohexanone 127.39
    propylene glycol 31.59
    isopropyl acetate 39.97
    DMAc 430.41
    2-ethoxyethanol 78.71
    isopentanol 34.82
    n-heptane 0.76
    ethyl formate 32.28
    1,2-dichloroethane 117.67
    n-hexanol 22.83
    2-methoxyethanol 134.49
    isobutyl acetate 42.08
    tetrachloromethane 8.33
    n-pentyl acetate 28.89
    transcutol 385.5
    n-heptanol 13.0
    ethylbenzene 13.82
    MIBK 47.31
    2-propoxyethanol 89.93
    tert-butanol 37.68
    MTBE 37.33
    2-butoxyethanol 48.99
    propionic acid 54.85
    o-xylene 17.53
    formic acid 25.13
    diethyl ether 27.29
    m-xylene 18.61
    p-xylene 22.17
    chlorobenzene 45.5
    dimethyl carbonate 59.71
    n-octane 0.47
    formamide 52.47
    cyclopentanone 173.15
    2-pentanone 64.2
    anisole 50.88
    cyclopentyl methyl ether 68.56
    gamma-butyrolactone 165.48
    1-methoxy-2-propanol 108.31
    pyridine 115.81
    3-pentanone 58.27
    furfural 130.4
    n-dodecane 0.87
    diethylene glycol 96.97
    diisopropyl ether 9.69
    tert-amyl alcohol 38.01
    acetylacetone 99.75
    n-hexadecane 1.04
    acetophenone 59.29
    methyl propionate 69.33
    isopentyl acetate 50.6
    trichloroethylene 249.08
    n-nonanol 12.96
    cyclohexanol 38.14
    benzyl alcohol 53.71
    2-ethylhexanol 18.98
    isooctanol 14.09
    dipropyl ether 18.84
    1,2-dichlorobenzene 42.88
    ethyl lactate 43.33
    propylene carbonate 82.02
    n-methylformamide 68.55
    2-pentanol 19.29
    n-pentane 0.56
    1-propoxy-2-propanol 63.14
    1-methoxy-2-propyl acetate 77.78
    2-(2-methoxypropoxy) propanol 91.77
    mesitylene 10.27
    ε-caprolactone 99.58
    p-cymene 11.72
    epichlorohydrin 239.07
    1,1,1-trichloroethane 66.42
    2-aminoethanol 31.23
    morpholine-4-carbaldehyde 226.17
    sulfolane 215.68
    2,2,4-trimethylpentane 1.68
    2-methyltetrahydrofuran 106.69
    n-hexyl acetate 37.96
    isooctane 1.02
    2-(2-butoxyethoxy)ethanol 98.41
    sec-butyl acetate 37.33
    tert-butyl acetate 49.15
    decalin 2.07
    glycerin 65.64
    diglyme 176.67
    acrylic acid 65.13
    isopropyl myristate 20.04
    n-butyric acid 58.6
    acetyl acetate 44.81
    di(2-ethylhexyl) phthalate 30.49
    ethyl propionate 42.86
    nitromethane 167.08
    1,2-diethoxyethane 72.41
    benzonitrile 51.55
    trioctyl phosphate 18.22
    1-bromopropane 37.97
    gamma-valerolactone 210.68
    n-decanol 10.73
    triethyl phosphate 31.94
    4-methyl-2-pentanol 17.52
    propionitrile 38.44
    vinylene carbonate 79.65
    1,1,2-trichlorotrifluoroethane 184.32
    DMS 75.8
    cumene 11.2
    2-octanol 9.43
    2-hexanone 53.0
    octyl acetate 25.63
    limonene 16.08
    1,2-dimethoxyethane 130.01
    ethyl orthosilicate 28.74
    tributyl phosphate 27.01
    diacetone alcohol 79.63
    N,N-dimethylaniline 37.93
    acrylonitrile 62.45
    aniline 55.13
    1,3-propanediol 47.54
    bromobenzene 42.73
    dibromomethane 91.31
    1,1,2,2-tetrachloroethane 189.16
    2-methyl-cyclohexyl acetate 43.59
    tetrabutyl urea 34.67
    diisobutyl methanol 13.73
    2-phenylethanol 46.95
    styrene 19.17
    dioctyl adipate 39.07
    dimethyl sulfate 114.43
    ethyl butyrate 35.88
    methyl lactate 68.19
    butyl lactate 37.6
    diethyl carbonate 33.22
    propanediol butyl ether 53.79
    triethyl orthoformate 35.17
    p-tert-butyltoluene 11.3
    methyl 4-tert-butylbenzoate 52.85
    morpholine 148.16
    tert-butylamine 17.54
    n-dodecanol 8.96
    dimethoxymethane 132.57
    ethylene carbonate 65.66
    cyrene 82.88
    2-ethoxyethyl acetate 60.84
    2-ethylhexyl acetate 40.45
    1,2,4-trichlorobenzene 64.4
    4-methylpyridine 105.65
    dibutyl ether 17.91
    2,6-dimethyl-4-heptanol 13.73
    DEF 92.49
    dimethyl isosorbide 122.92
    tetrachloroethylene 86.41
    eugenol 56.86
    triacetin 71.11
    span 80 56.37
    1,4-butanediol 20.63
    1,1-dichloroethane 82.45
    2-methyl-1-pentanol 33.46
    methyl formate 55.5
    2-methyl-1-butanol 34.43
    n-decane 1.09
    butyronitrile 35.13
    3,7-dimethyl-1-octanol 17.84
    1-chlorooctane 6.92
    1-chlorotetradecane 4.29
    n-nonane 0.79
    undecane 0.97
    tert-butylcyclohexane 1.93
    cyclooctane 0.5
    cyclopentanol 43.48
    tetrahydropyran 75.33
    tert-amyl methyl ether 34.98
    2,5,8-trioxanonane 143.58
    1-hexene 5.67
    2-isopropoxyethanol 63.2
    2,2,2-trifluoroethanol 38.12
    methyl butyrate 55.82

    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