Hydroxyphenyl dimethoxyisoindolinone

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  • Identifiers

    CAS number
    1181226-25-4

    Molecular formula
    C16H15NO4

    SMILES
    COC1=CC2=C(CN(C2=O)C3=CC=C(C=C3)O)C(=C1)OC

    Safety labels

  • Odor profile

    Fragrance
    Sweet 57.62%
    Vanilla 41.54%
    Phenolic 38.9%
    Odorless 33.74%
    Powdery 30.96%
    Spicy 28.59%
    Balsamic 25.82%
    Floral 25.77%
    Creamy 24.82%
    Fruity 22.89%

     

    Flavor
    Bitter 95.98%
    Odorless 22.59%
    Bland 22.4%
    Cedarleaf 19.53%
    Sweet-like 19.34%
    Parsley 18.98%
    Lovage 18.82%
    Very strong 18.13%
    Indole 18.02%
    Nitrile 17.87%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    7.32 (neutral)

    Molecular weight
    285.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    501°C

    Flash point

    • 200.26 ˚C est.

  • Synonyms

    • Clitocybin C
    • Hydroxyphenyl dimethoxyisoindolinone
    • 3QEZ31FMKV
    • 1181226-25-4
    • DTXSID30152021
    • 1H-Isoindol-1-one, 2,3-dihydro-2-(4-hydroxyphenyl)-4,6-dimethoxy-
    • RefChem:147246
    • DTXCID4074512
    • UNII-3QEZ31FMKV
    • SCHEMBL13749242
    • 2-(4-hydroxyphenyl)-4,6-dimethoxy-2,3-dihydro-1H-isoindol-1-one
    • Q27257909
    • 1181226-25-4

  • Applications

    Hydroxyphenyl dimethoxyisoindolinone (CAS 1181226-25-4) may be used as an intermediate in the synthesis of heterocyclic compounds for pharmaceutical and related chemical developments; it can serve as a building block for dyes and pigment precursors in coatings and inks, and in polymer formulations; it is also explored as a functional starter in materials research for organic electronics and photonic/fluorescent systems; and it can act as a precursor to more advanced isoindolinone derivatives in specialty chemical applications, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.09
    methanol 7.13
    isopropanol 4.65
    water 0.07
    ethyl acetate 33.24
    n-propanol 4.62
    acetone 25.93
    n-butanol 3.72
    acetonitrile 41.67
    DMF 37.5
    toluene 5.17
    isobutanol 3.0
    1,4-dioxane 81.29
    methyl acetate 40.62
    THF 94.99
    2-butanone 23.86
    n-pentanol 3.18
    sec-butanol 3.14
    n-hexane 0.03
    ethylene glycol 7.19
    NMP 17.34
    cyclohexane 0.29
    DMSO 90.82
    n-butyl acetate 9.76
    n-octanol 3.09
    chloroform 58.86
    n-propyl acetate 14.35
    acetic acid 38.82
    dichloromethane 51.81
    cyclohexanone 29.04
    propylene glycol 4.51
    isopropyl acetate 16.09
    DMAc 97.6
    2-ethoxyethanol 33.68
    isopentanol 4.55
    n-heptane 0.1
    ethyl formate 20.06
    1,2-dichloroethane 29.37
    n-hexanol 3.23
    2-methoxyethanol 55.97
    isobutyl acetate 9.47
    tetrachloromethane 3.18
    n-pentyl acetate 6.71
    transcutol 69.9
    n-heptanol 3.16
    ethylbenzene 2.88
    MIBK 8.91
    2-propoxyethanol 32.75
    tert-butanol 7.36
    MTBE 3.79
    2-butoxyethanol 16.25
    propionic acid 12.6
    o-xylene 3.82
    formic acid 24.62
    diethyl ether 4.74
    m-xylene 2.69
    p-xylene 5.21
    chlorobenzene 11.4
    dimethyl carbonate 28.51
    n-octane 0.11
    formamide 56.88
    cyclopentanone 37.83
    2-pentanone 12.05
    anisole 18.23
    cyclopentyl methyl ether 10.91
    gamma-butyrolactone 61.5
    1-methoxy-2-propanol 26.58
    pyridine 60.7
    3-pentanone 11.94
    furfural 64.24
    n-dodecane 0.21
    diethylene glycol 45.38
    diisopropyl ether 1.32
    tert-amyl alcohol 4.24
    acetylacetone 39.83
    n-hexadecane 0.26
    acetophenone 24.15
    methyl propionate 25.49
    isopentyl acetate 11.86
    trichloroethylene 81.45
    n-nonanol 3.87
    cyclohexanol 5.73
    benzyl alcohol 17.78
    2-ethylhexanol 2.81
    isooctanol 3.31
    dipropyl ether 3.69
    1,2-dichlorobenzene 13.02
    ethyl lactate 11.06
    propylene carbonate 24.3
    n-methylformamide 25.39
    2-pentanol 1.96
    n-pentane 0.03
    1-propoxy-2-propanol 14.82
    1-methoxy-2-propyl acetate 25.18
    2-(2-methoxypropoxy) propanol 22.17
    mesitylene 1.7
    ε-caprolactone 27.39
    p-cymene 2.55
    epichlorohydrin 91.15
    1,1,1-trichloroethane 20.78
    2-aminoethanol 8.42
    morpholine-4-carbaldehyde 64.82
    sulfolane 42.57
    2,2,4-trimethylpentane 0.07
    2-methyltetrahydrofuran 21.75
    n-hexyl acetate 8.76
    isooctane 0.05
    2-(2-butoxyethoxy)ethanol 27.27
    sec-butyl acetate 10.2
    tert-butyl acetate 14.22
    decalin 0.27
    glycerin 17.33
    diglyme 64.15
    acrylic acid 17.81
    isopropyl myristate 5.51
    n-butyric acid 16.09
    acetyl acetate 36.22
    di(2-ethylhexyl) phthalate 7.51
    ethyl propionate 15.91
    nitromethane 131.52
    1,2-diethoxyethane 18.64
    benzonitrile 25.35
    trioctyl phosphate 4.62
    1-bromopropane 4.51
    gamma-valerolactone 74.7
    n-decanol 3.05
    triethyl phosphate 9.63
    4-methyl-2-pentanol 2.21
    propionitrile 22.08
    vinylene carbonate 29.57
    1,1,2-trichlorotrifluoroethane 63.49
    DMS 19.07
    cumene 2.1
    2-octanol 1.97
    2-hexanone 10.13
    octyl acetate 6.32
    limonene 2.28
    1,2-dimethoxyethane 62.22
    ethyl orthosilicate 8.71
    tributyl phosphate 6.31
    diacetone alcohol 20.43
    N,N-dimethylaniline 9.44
    acrylonitrile 44.05
    aniline 15.62
    1,3-propanediol 18.66
    bromobenzene 10.91
    dibromomethane 18.89
    1,1,2,2-tetrachloroethane 51.22
    2-methyl-cyclohexyl acetate 12.05
    tetrabutyl urea 9.86
    diisobutyl methanol 2.47
    2-phenylethanol 15.94
    styrene 4.25
    dioctyl adipate 9.61
    dimethyl sulfate 40.57
    ethyl butyrate 11.14
    methyl lactate 17.65
    butyl lactate 7.71
    diethyl carbonate 12.29
    propanediol butyl ether 10.28
    triethyl orthoformate 11.15
    p-tert-butyltoluene 2.06
    methyl 4-tert-butylbenzoate 15.41
    morpholine 67.52
    tert-butylamine 1.97
    n-dodecanol 2.55
    dimethoxymethane 49.78
    ethylene carbonate 26.02
    cyrene 23.62
    2-ethoxyethyl acetate 18.4
    2-ethylhexyl acetate 8.4
    1,2,4-trichlorobenzene 19.79
    4-methylpyridine 32.08
    dibutyl ether 4.62
    2,6-dimethyl-4-heptanol 2.47
    DEF 20.04
    dimethyl isosorbide 37.6
    tetrachloroethylene 27.12
    eugenol 18.66
    triacetin 18.2
    span 80 12.31
    1,4-butanediol 7.1
    1,1-dichloroethane 17.23
    2-methyl-1-pentanol 3.78
    methyl formate 28.63
    2-methyl-1-butanol 3.05
    n-decane 0.3
    butyronitrile 11.68
    3,7-dimethyl-1-octanol 3.86
    1-chlorooctane 1.7
    1-chlorotetradecane 0.99
    n-nonane 0.21
    undecane 0.25
    tert-butylcyclohexane 0.16
    cyclooctane 0.09
    cyclopentanol 6.87
    tetrahydropyran 24.46
    tert-amyl methyl ether 3.24
    2,5,8-trioxanonane 51.11
    1-hexene 0.29
    2-isopropoxyethanol 17.94
    2,2,2-trifluoroethanol 22.04
    methyl butyrate 17.05

    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