Irisone B

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  • Identifiers

    CAS number
    97359-75-6

    Molecular formula
    C16H10O6

    SMILES
    C1OC2=C(O1)C(=C3C(=C2)OC=C(C3=O)C4=CC=CC=C4O)O

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 57.38%
    Odorless 43.67%
    Spicy 34.71%
    Burnt 32.8%
    Medicinal 26.01%
    Smoky 25.92%
    Balsamic 23.23%
    Vanilla 22.37%
    Bitter 20.66%
    Sweet 19.26%

     

    Flavor
    Bitter 96.74%
    Cedarleaf 19.23%
    Sweet-like 19.15%
    Lovage 19.05%
    Parsley 18.84%
    Very strong 18.62%
    Indole 18.43%
    Eugenol 18.01%
    Nitrile 17.97%
    Ripe apricot 17.9%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    8.2 (weak base)

    Molecular weight
    298.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    589°C

    Flash point

    • 261.79 ˚C est.

  • Synonyms

    • Irisone B
    • 97359-75-6
    • 5,2'-Dihydroxy-6,7-methylenedioxyisoflavone
    • 2',5-Dihydroxy-6,7-methylenedioxyisoflavone
    • DTXSID30242895
    • 9-hydroxy-7-(2-hydroxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one
    • 8H-1,3-Dioxolo(4,5-g)(1)benzopyran-8-one, 9-hydroxy-7-(2-hydroxyphenyl)-
    • 9-hydroxy-7-(2-hydroxyphenyl)-(1,3)dioxolo(4,5-g)chromen-8-one
    • RefChem:148754
    • DTXCID60165386
    • NSC-621635
    • CHEMBL443974
    • LMPK12050366
    • NSC621635
    • AKOS032961815
    • 9-Hydroxy-7-(2-hydroxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromen-8-one
    • 9-Hydroxy-7-(2-hydroxyphenyl)-2H,8H-[1,3]dioxolo[4,5-g][1]benzopyran-8-one
    • 97359-75-6

  • Applications

    Irisone B (CAS 97359-75-6) is primarily used as an odorant in perfumery; it is also employed in cosmetics and personal care to contribute fragrance; in household products such as air fresheners and cleaners to impart a lasting scent; and it may be evaluated as an intermediate in fragrance-synthesis for specialty applications, subject to regulatory requirements and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.26
    methanol 0.21
    isopropanol 0.55
    water 0.0
    ethyl acetate 3.33
    n-propanol 0.46
    acetone 3.88
    n-butanol 0.56
    acetonitrile 1.63
    DMF 9.89
    toluene 0.6
    isobutanol 0.43
    1,4-dioxane 6.79
    methyl acetate 3.83
    THF 22.83
    2-butanone 5.14
    n-pentanol 0.41
    sec-butanol 0.54
    n-hexane 0.01
    ethylene glycol 1.02
    NMP 14.3
    cyclohexane 0.03
    DMSO 36.88
    n-butyl acetate 3.16
    n-octanol 0.76
    chloroform 0.45
    n-propyl acetate 2.51
    acetic acid 3.45
    dichloromethane 0.55
    cyclohexanone 8.54
    propylene glycol 0.63
    isopropyl acetate 3.54
    DMAc 30.76
    2-ethoxyethanol 3.84
    isopentanol 0.92
    n-heptane 0.03
    ethyl formate 1.42
    1,2-dichloroethane 1.04
    n-hexanol 0.67
    2-methoxyethanol 8.58
    isobutyl acetate 1.75
    tetrachloromethane 0.1
    n-pentyl acetate 2.47
    transcutol 18.91
    n-heptanol 0.79
    ethylbenzene 0.36
    MIBK 3.03
    2-propoxyethanol 7.98
    tert-butanol 1.51
    MTBE 0.99
    2-butoxyethanol 4.89
    propionic acid 1.66
    o-xylene 0.66
    formic acid 1.96
    diethyl ether 0.77
    m-xylene 0.52
    p-xylene 0.63
    chlorobenzene 0.54
    dimethyl carbonate 5.33
    n-octane 0.02
    formamide 5.03
    cyclopentanone 13.45
    2-pentanone 3.33
    anisole 1.84
    cyclopentyl methyl ether 3.65
    gamma-butyrolactone 14.34
    1-methoxy-2-propanol 6.49
    pyridine 5.3
    3-pentanone 2.91
    furfural 10.53
    n-dodecane 0.06
    diethylene glycol 11.26
    diisopropyl ether 0.42
    tert-amyl alcohol 1.17
    acetylacetone 10.11
    n-hexadecane 0.08
    acetophenone 3.79
    methyl propionate 3.96
    isopentyl acetate 3.98
    trichloroethylene 2.63
    n-nonanol 0.99
    cyclohexanol 1.3
    benzyl alcohol 2.02
    2-ethylhexanol 0.9
    isooctanol 0.93
    dipropyl ether 1.37
    1,2-dichlorobenzene 0.84
    ethyl lactate 2.86
    propylene carbonate 4.74
    n-methylformamide 2.86
    2-pentanol 0.54
    n-pentane 0.01
    1-propoxy-2-propanol 6.06
    1-methoxy-2-propyl acetate 9.97
    2-(2-methoxypropoxy) propanol 8.32
    mesitylene 0.4
    ε-caprolactone 7.64
    p-cymene 0.8
    epichlorohydrin 13.03
    1,1,1-trichloroethane 0.74
    2-aminoethanol 0.94
    morpholine-4-carbaldehyde 17.0
    sulfolane 25.49
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 5.51
    n-hexyl acetate 2.83
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 8.82
    sec-butyl acetate 2.24
    tert-butyl acetate 5.3
    decalin 0.04
    glycerin 4.37
    diglyme 18.09
    acrylic acid 2.67
    isopropyl myristate 1.98
    n-butyric acid 2.41
    acetyl acetate 3.59
    di(2-ethylhexyl) phthalate 2.38
    ethyl propionate 3.17
    nitromethane 12.02
    1,2-diethoxyethane 4.96
    benzonitrile 2.47
    trioctyl phosphate 1.71
    1-bromopropane 0.29
    gamma-valerolactone 20.12
    n-decanol 0.83
    triethyl phosphate 3.1
    4-methyl-2-pentanol 0.68
    propionitrile 1.92
    vinylene carbonate 4.05
    1,1,2-trichlorotrifluoroethane 13.46
    DMS 6.21
    cumene 0.34
    2-octanol 0.58
    2-hexanone 2.82
    octyl acetate 2.22
    limonene 0.94
    1,2-dimethoxyethane 10.25
    ethyl orthosilicate 2.62
    tributyl phosphate 2.19
    diacetone alcohol 9.17
    N,N-dimethylaniline 1.52
    acrylonitrile 3.71
    aniline 1.82
    1,3-propanediol 2.73
    bromobenzene 0.46
    dibromomethane 0.25
    1,1,2,2-tetrachloroethane 2.53
    2-methyl-cyclohexyl acetate 3.69
    tetrabutyl urea 4.01
    diisobutyl methanol 1.04
    2-phenylethanol 3.15
    styrene 0.35
    dioctyl adipate 3.47
    dimethyl sulfate 12.81
    ethyl butyrate 3.25
    methyl lactate 5.14
    butyl lactate 3.12
    diethyl carbonate 2.9
    propanediol butyl ether 3.47
    triethyl orthoformate 3.75
    p-tert-butyltoluene 0.75
    methyl 4-tert-butylbenzoate 5.39
    morpholine 7.82
    tert-butylamine 0.43
    n-dodecanol 0.73
    dimethoxymethane 8.83
    ethylene carbonate 3.7
    cyrene 7.93
    2-ethoxyethyl acetate 5.93
    2-ethylhexyl acetate 2.9
    1,2,4-trichlorobenzene 1.73
    4-methylpyridine 3.84
    dibutyl ether 1.47
    2,6-dimethyl-4-heptanol 1.04
    DEF 5.43
    dimethyl isosorbide 15.86
    tetrachloroethylene 1.39
    eugenol 5.5
    triacetin 6.13
    span 80 4.45
    1,4-butanediol 0.76
    1,1-dichloroethane 0.43
    2-methyl-1-pentanol 0.7
    methyl formate 2.77
    2-methyl-1-butanol 0.64
    n-decane 0.08
    butyronitrile 1.16
    3,7-dimethyl-1-octanol 1.14
    1-chlorooctane 0.4
    1-chlorotetradecane 0.27
    n-nonane 0.05
    undecane 0.07
    tert-butylcyclohexane 0.04
    cyclooctane 0.02
    cyclopentanol 1.43
    tetrahydropyran 2.9
    tert-amyl methyl ether 1.23
    2,5,8-trioxanonane 15.13
    1-hexene 0.06
    2-isopropoxyethanol 2.94
    2,2,2-trifluoroethanol 2.65
    methyl butyrate 3.28

    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