Visnagin

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  • Identifiers

    CAS number
    82-57-5

    Molecular formula
    C13H10O4

    SMILES
    CC1=CC(=O)C2=C(O1)C=C3C(=C2OC)C=CO3

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sweet 48.72%
    Phenolic 36.83%
    Burnt 36.78%
    Nutty 32.34%
    Caramellic 30.77%
    Fruity 30.72%
    Vanilla 28.58%
    Roasted 28.47%
    Powdery 27.43%
    Coumarinic 26.5%

     

    Flavor
    Bitter 80.11%
    Parsley 20.73%
    Eugenol 19.98%
    Cedarleaf 19.98%
    Very strong 19.88%
    Bread crust 19.76%
    Indole 19.71%
    Soybean 19.53%
    Ripe apricot 19.51%
    Scallion 19.37%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    6.09 (neutral)

    Molecular weight
    230.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    429°C

    Flash point

    • 186.31 ˚C est.

  • Synonyms

    • Visnagin
    • 82-57-5
    • Desmethoxykhellin
    • Visnagidin
    • Visnagine
    • 5-Methoxy-2-methylfuranochromone
    • 4-methoxy-7-methylfuro[3,2-g]chromen-5-one
    • P64438MLBW
    • DTXSID50231509
    • NSC-100593
    • 4-Methoxy-7-methylfuro(3,2-g)chromen-5-one
    • CHEBI:10002
    • 4-methoxy-7-methylpyrano(3,2-f)(1)benzoxol-5-one
    • 4-methoxy-7-methylpyrano[3,2-f][1]benzoxol-5-one
    • RefChem:901992
    • DTXCID30154000
    • 201-430-3
    • 4-Methoxy-7-methyl-5H-furo[3,2-g]chromen-5-one
    • 4-Methoxy-7-methyl-furo[3,2-g]chromen-5-one
    • 5H-Furo[3,2-g][1]benzopyran-5-one,4-methoxy-7-methyl-
    • MFCD00005008
    • CHEMBL45176
    • 4-Methoxy-7-methyl-5H-furo[3,2-g][1]benZopyran-5-one
    • 5H-Furo[3,2-g][1]benzopyran-5-one, 4-methoxy-7-methyl-
    • 5H-FURO(3,2-g)(1)BENZOPYRAN-5-ONE, 4-METHOXY-7-METHYL-
    • Desmethoxykhellin; NSC 100593; Visnagidin; Visnagine
    • 5-methoxy-2-methylfurano[3,2-g]chromen-4-one
    • SR-01000765669
    • EINECS 201-430-3
    • NSC 100593
    • BRN 0234955
    • UNII-P64438MLBW
    • 4-METHOXY-7-METHYL-5H-FURO(3,2-G)(1)BENZOPYRAN-5-ONE
    • 4-Methoxy-7-methyl-5H-furo(3,2-g)(1)-benzopyran-5-one
    • Spectrum_001227
    • SpecPlus_000453
    • VISNAGIN [MI]
    • Spectrum2_001796
    • Spectrum3_001340
    • Spectrum4_001766
    • Spectrum5_000351
    • Oprea1_854963
    • BSPBio_003099
    • GTPL433
    • KBioGR_002251
    • KBioSS_001707
    • SPECTRUM310041
    • 5-19-06-00030 (Beilstein Handbook Reference)
    • MLS000697721
    • DivK1c_006549
    • SCHEMBL498450
    • SPBio_001751
    • MEGxp0_000332
    • orb1299129
    • SCHEMBL31670263
    • KBio1_001493
    • KBio2_001707
    • KBio2_004275
    • KBio2_006843
    • KBio3_002319
    • NZVQLVGOZRELTG-UHFFFAOYSA-
    • FUK-724
    • GLXC-13536
    • HMS2268P15
    • BB_NC-01204
    • HY-N1082
    • 5H-Furo[3, 4-methoxy-7-methyl-
    • BBL027492
    • BDBM50051349
    • CCG-38444
    • EBC-32021
    • LMPK13110003
    • NSC100593
    • SBB057568
    • STL372894
    • AKOS015955735
    • FV42573
    • SDCCGMLS-0066603.P001
    • NCGC00095626-01
    • NCGC00095626-02
    • NCGC00178297-01
    • SMR000112234
    • VS-08551
    • DB-056633
    • CS-0016370
    • NS00038213
    • ST50307139
    • C09049
    • G12046
    • EN300-6745554
    • L000822
    • Q7936365
    • SR-01000765669-3
    • SR-01000765669-4
    • 4-Methoxy-7-methyl-5H-furo[3,2-g]chromen-5-one #
    • BRD-K68995359-001-02-8
    • BRD-K68995359-001-06-9
    • 4-Methoxy-7-methyl-5H-furo[3,2-g]-1-benzopyran-5-one
    • InChI=1/C13H10O4/c1-7-5-9(14)12-11(17-7)6-10-8(3-4-16-10)13(12)15-2/h3-6H,1-2H3
    • 82-57-5

  • Applications

    Visnagin (CAS 82-57-5) is a natural furanocoumarin primarily explored as a scaffold for the synthesis of related derivatives and for pharmacognosy research. In chemical and pharmaceutical development, it is commonly employed as an intermediate or reference material for synthetic routes and analytical methods targeting furanocoumarin-type compounds. The compound’s photochemical properties and light sensitivity make it a subject of photochemistry and phototoxicity studies, informing research on light-induced reactions and safety considerations. It also serves as a natural product reference for quality control and characterization of Ammi visnaga extracts and related plant materials, supporting analytic method development and product development from plant sources.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.93
    methanol 8.36
    isopropanol 4.21
    water 0.16
    ethyl acetate 17.54
    n-propanol 5.52
    acetone 24.92
    n-butanol 5.74
    acetonitrile 13.98
    DMF 76.19
    toluene 6.97
    isobutanol 5.86
    1,4-dioxane 41.64
    methyl acetate 26.15
    THF 55.95
    2-butanone 17.45
    n-pentanol 5.05
    sec-butanol 4.24
    n-hexane 0.35
    ethylene glycol 10.9
    NMP 116.43
    cyclohexane 0.74
    DMSO 60.21
    n-butyl acetate 14.67
    n-octanol 5.64
    chloroform 33.08
    n-propyl acetate 14.81
    acetic acid 19.77
    dichloromethane 36.7
    cyclohexanone 36.19
    propylene glycol 6.26
    isopropyl acetate 13.45
    DMAc 111.22
    2-ethoxyethanol 19.79
    isopentanol 7.21
    n-heptane 0.48
    ethyl formate 15.12
    1,2-dichloroethane 27.52
    n-hexanol 6.53
    2-methoxyethanol 39.38
    isobutyl acetate 14.58
    tetrachloromethane 4.86
    n-pentyl acetate 11.07
    transcutol 39.52
    n-heptanol 5.2
    ethylbenzene 4.8
    MIBK 14.33
    2-propoxyethanol 28.33
    tert-butanol 7.53
    MTBE 7.02
    2-butoxyethanol 16.77
    propionic acid 13.91
    o-xylene 6.78
    formic acid 16.36
    diethyl ether 6.45
    m-xylene 6.48
    p-xylene 7.88
    chlorobenzene 15.02
    dimethyl carbonate 31.22
    n-octane 0.34
    formamide 23.33
    cyclopentanone 51.35
    2-pentanone 14.81
    anisole 15.8
    cyclopentyl methyl ether 21.95
    gamma-butyrolactone 70.01
    1-methoxy-2-propanol 23.57
    pyridine 27.92
    3-pentanone 14.87
    furfural 69.17
    n-dodecane 0.71
    diethylene glycol 38.65
    diisopropyl ether 2.97
    tert-amyl alcohol 6.71
    acetylacetone 32.77
    n-hexadecane 0.85
    acetophenone 21.6
    methyl propionate 23.59
    isopentyl acetate 17.08
    trichloroethylene 57.78
    n-nonanol 6.13
    cyclohexanol 10.25
    benzyl alcohol 16.08
    2-ethylhexanol 6.9
    isooctanol 5.5
    dipropyl ether 6.51
    1,2-dichlorobenzene 18.98
    ethyl lactate 15.73
    propylene carbonate 39.67
    n-methylformamide 27.15
    2-pentanol 3.76
    n-pentane 0.25
    1-propoxy-2-propanol 17.75
    1-methoxy-2-propyl acetate 26.8
    2-(2-methoxypropoxy) propanol 24.92
    mesitylene 4.77
    ε-caprolactone 35.63
    p-cymene 6.04
    epichlorohydrin 63.46
    1,1,1-trichloroethane 20.81
    2-aminoethanol 9.59
    morpholine-4-carbaldehyde 85.95
    sulfolane 87.71
    2,2,4-trimethylpentane 0.56
    2-methyltetrahydrofuran 27.98
    n-hexyl acetate 14.52
    isooctane 0.43
    2-(2-butoxyethoxy)ethanol 23.47
    sec-butyl acetate 12.2
    tert-butyl acetate 16.54
    decalin 1.33
    glycerin 23.02
    diglyme 44.91
    acrylic acid 20.6
    isopropyl myristate 8.54
    n-butyric acid 15.73
    acetyl acetate 20.36
    di(2-ethylhexyl) phthalate 14.17
    ethyl propionate 16.06
    nitromethane 55.59
    1,2-diethoxyethane 12.83
    benzonitrile 19.6
    trioctyl phosphate 9.34
    1-bromopropane 7.89
    gamma-valerolactone 74.8
    n-decanol 5.22
    triethyl phosphate 15.62
    4-methyl-2-pentanol 4.34
    propionitrile 10.51
    vinylene carbonate 42.04
    1,1,2-trichlorotrifluoroethane 68.68
    DMS 30.06
    cumene 5.05
    2-octanol 3.86
    2-hexanone 13.44
    octyl acetate 10.56
    limonene 6.93
    1,2-dimethoxyethane 38.1
    ethyl orthosilicate 13.3
    tributyl phosphate 11.4
    diacetone alcohol 22.66
    N,N-dimethylaniline 14.05
    acrylonitrile 19.02
    aniline 15.46
    1,3-propanediol 14.12
    bromobenzene 14.87
    dibromomethane 18.47
    1,1,2,2-tetrachloroethane 42.92
    2-methyl-cyclohexyl acetate 18.33
    tetrabutyl urea 16.13
    diisobutyl methanol 5.4
    2-phenylethanol 16.52
    styrene 5.36
    dioctyl adipate 14.34
    dimethyl sulfate 63.11
    ethyl butyrate 14.01
    methyl lactate 25.78
    butyl lactate 12.34
    diethyl carbonate 14.26
    propanediol butyl ether 13.78
    triethyl orthoformate 13.91
    p-tert-butyltoluene 5.54
    methyl 4-tert-butylbenzoate 23.38
    morpholine 36.62
    tert-butylamine 4.04
    n-dodecanol 4.47
    dimethoxymethane 44.36
    ethylene carbonate 33.83
    cyrene 35.92
    2-ethoxyethyl acetate 18.7
    2-ethylhexyl acetate 14.89
    1,2,4-trichlorobenzene 26.98
    4-methylpyridine 26.71
    dibutyl ether 6.18
    2,6-dimethyl-4-heptanol 5.4
    DEF 27.32
    dimethyl isosorbide 45.0
    tetrachloroethylene 29.18
    eugenol 24.61
    triacetin 22.6
    span 80 17.0
    1,4-butanediol 6.99
    1,1-dichloroethane 16.01
    2-methyl-1-pentanol 6.83
    methyl formate 30.85
    2-methyl-1-butanol 6.79
    n-decane 0.86
    butyronitrile 9.72
    3,7-dimethyl-1-octanol 6.95
    1-chlorooctane 4.19
    1-chlorotetradecane 2.77
    n-nonane 0.64
    undecane 0.78
    tert-butylcyclohexane 1.1
    cyclooctane 0.35
    cyclopentanol 13.88
    tetrahydropyran 18.66
    tert-amyl methyl ether 7.89
    2,5,8-trioxanonane 39.68
    1-hexene 1.7
    2-isopropoxyethanol 14.82
    2,2,2-trifluoroethanol 22.06
    methyl butyrate 19.16

    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