Hydroxyphenyl hydroxymethoxyisoindolinone

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  • Identifiers

    CAS number
    1181226-24-3

    Molecular formula
    C15H13NO4

    SMILES
    COC1=CC(=CC2=C1CN(C2=O)C3=CC=C(C=C3)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 52.2%
    Phenolic 44.36%
    Sweet 35.55%
    Vanilla 30.55%
    Bitter 25.3%
    Spicy 24.19%
    Burnt 22.45%
    Balsamic 21.77%
    Smoky 21.58%
    Animal 21.39%

     

    Flavor
    Bitter 96.87%
    Odorless 25.04%
    Bland 21.24%
    Sweet-like 19.64%
    Cedarleaf 19.63%
    Lovage 18.72%
    Very strong 18.59%
    Parsley 18.48%
    Indole 18.44%
    Nitrile 18.43%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    8.13 (weak base)

    Molecular weight
    271.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    527°C

    Flash point

    • 225.73 ˚C est.

  • Synonyms

    • Clitocybin B
    • Hydroxyphenyl hydroxymethoxyisoindolinone
    • D613CY80RW
    • 1181226-24-3
    • 1H-Isoindol-1-one, 2,3-dihydro-6-hydroxy-2-(4-hydroxyphenyl)-4-methoxy-
    • DTXSID70152020
    • RefChem:147247
    • DTXCID9074511
    • UNII-D613CY80RW
    • SCHEMBL13749306
    • 6-hydroxy-2-(4-hydroxyphenyl)-4-methoxy-2,3-dihydro-1H-isoindol-1-one
    • Q27276145
    • 1181226-24-3

  • Applications

    Hydroxyphenyl hydroxymethoxyisoindolinone (CAS 1181226-24-3) is a specialty intermediate used in organic synthesis, serving as a building block for later-stage pharmaceutical and agrochemical compounds. It is also employed as a precursor for dyes and pigments, enabling functional coloration in coatings, inks, and plastics. In polymer and coating formulations, it can provide a reactive site for crosslinking or act as a functional additive to tune performance. The molecule may be evaluated as a fragrance intermediate or cosmetic ingredient in perfumery and personal care, reflecting its hydroxyphenyl functionality, and its use in these domains is typically subject to formulation limits and local regulations. Additionally, it may be considered for niche applications in UV-curable coatings and related specialty materials, depending on regulatory and safety constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.58
    methanol 2.21
    isopropanol 1.67
    water 0.07
    ethyl acetate 7.01
    n-propanol 1.33
    acetone 7.98
    n-butanol 1.17
    acetonitrile 10.11
    DMF 37.1
    toluene 0.36
    isobutanol 0.94
    1,4-dioxane 23.96
    methyl acetate 11.06
    THF 48.22
    2-butanone 9.1
    n-pentanol 0.82
    sec-butanol 1.13
    n-hexane 0.0
    ethylene glycol 4.48
    NMP 12.17
    cyclohexane 0.02
    DMSO 70.07
    n-butyl acetate 5.9
    n-octanol 1.68
    chloroform 3.97
    n-propyl acetate 5.64
    acetic acid 17.04
    dichloromethane 2.79
    cyclohexanone 11.82
    propylene glycol 2.53
    isopropyl acetate 5.29
    DMAc 83.74
    2-ethoxyethanol 20.08
    isopentanol 1.97
    n-heptane 0.01
    ethyl formate 5.65
    1,2-dichloroethane 2.26
    n-hexanol 1.33
    2-methoxyethanol 39.71
    isobutyl acetate 3.83
    tetrachloromethane 0.38
    n-pentyl acetate 3.57
    transcutol 46.64
    n-heptanol 1.86
    ethylbenzene 0.35
    MIBK 4.61
    2-propoxyethanol 25.21
    tert-butanol 4.43
    MTBE 1.51
    2-butoxyethanol 13.53
    propionic acid 4.42
    o-xylene 0.47
    formic acid 15.86
    diethyl ether 0.79
    m-xylene 0.34
    p-xylene 0.74
    chlorobenzene 1.0
    dimethyl carbonate 12.28
    n-octane 0.02
    formamide 33.94
    cyclopentanone 18.18
    2-pentanone 4.03
    anisole 4.93
    cyclopentyl methyl ether 2.66
    gamma-butyrolactone 28.31
    1-methoxy-2-propanol 20.12
    pyridine 10.25
    3-pentanone 3.06
    furfural 28.78
    n-dodecane 0.06
    diethylene glycol 37.07
    diisopropyl ether 0.37
    tert-amyl alcohol 2.28
    acetylacetone 18.08
    n-hexadecane 0.07
    acetophenone 7.61
    methyl propionate 7.11
    isopentyl acetate 7.33
    trichloroethylene 9.21
    n-nonanol 2.19
    cyclohexanol 1.45
    benzyl alcohol 5.04
    2-ethylhexanol 1.42
    isooctanol 2.01
    dipropyl ether 1.43
    1,2-dichlorobenzene 1.87
    ethyl lactate 7.72
    propylene carbonate 11.8
    n-methylformamide 13.9
    2-pentanol 0.6
    n-pentane 0.0
    1-propoxy-2-propanol 12.98
    1-methoxy-2-propyl acetate 16.71
    2-(2-methoxypropoxy) propanol 18.49
    mesitylene 0.32
    ε-caprolactone 11.91
    p-cymene 0.76
    epichlorohydrin 31.25
    1,1,1-trichloroethane 2.2
    2-aminoethanol 4.55
    morpholine-4-carbaldehyde 38.97
    sulfolane 29.58
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 7.52
    n-hexyl acetate 4.95
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 21.58
    sec-butyl acetate 3.78
    tert-butyl acetate 7.98
    decalin 0.04
    glycerin 14.93
    diglyme 44.61
    acrylic acid 6.85
    isopropyl myristate 3.12
    n-butyric acid 6.5
    acetyl acetate 8.9
    di(2-ethylhexyl) phthalate 4.67
    ethyl propionate 5.73
    nitromethane 64.96
    1,2-diethoxyethane 9.44
    benzonitrile 6.52
    trioctyl phosphate 3.16
    1-bromopropane 0.35
    gamma-valerolactone 44.85
    n-decanol 1.7
    triethyl phosphate 5.92
    4-methyl-2-pentanol 1.1
    propionitrile 5.93
    vinylene carbonate 11.86
    1,1,2-trichlorotrifluoroethane 33.37
    DMS 9.97
    cumene 0.39
    2-octanol 1.19
    2-hexanone 4.51
    octyl acetate 3.78
    limonene 0.7
    1,2-dimethoxyethane 40.17
    ethyl orthosilicate 5.04
    tributyl phosphate 4.08
    diacetone alcohol 17.06
    N,N-dimethylaniline 2.95
    acrylonitrile 12.33
    aniline 2.34
    1,3-propanediol 11.42
    bromobenzene 0.79
    dibromomethane 0.89
    1,1,2,2-tetrachloroethane 7.7
    2-methyl-cyclohexyl acetate 6.09
    tetrabutyl urea 6.93
    diisobutyl methanol 1.4
    2-phenylethanol 6.55
    styrene 0.42
    dioctyl adipate 5.53
    dimethyl sulfate 23.64
    ethyl butyrate 5.61
    methyl lactate 12.62
    butyl lactate 5.94
    diethyl carbonate 6.19
    propanediol butyl ether 9.09
    triethyl orthoformate 6.4
    p-tert-butyltoluene 0.72
    methyl 4-tert-butylbenzoate 9.51
    morpholine 24.52
    tert-butylamine 0.83
    n-dodecanol 1.33
    dimethoxymethane 25.68
    ethylene carbonate 10.57
    cyrene 15.82
    2-ethoxyethyl acetate 9.6
    2-ethylhexyl acetate 4.84
    1,2,4-trichlorobenzene 3.36
    4-methylpyridine 5.86
    dibutyl ether 2.03
    2,6-dimethyl-4-heptanol 1.4
    DEF 8.28
    dimethyl isosorbide 27.23
    tetrachloroethylene 3.81
    eugenol 12.65
    triacetin 10.37
    span 80 8.91
    1,4-butanediol 3.39
    1,1-dichloroethane 1.21
    2-methyl-1-pentanol 1.36
    methyl formate 13.34
    2-methyl-1-butanol 1.18
    n-decane 0.07
    butyronitrile 3.31
    3,7-dimethyl-1-octanol 2.22
    1-chlorooctane 0.51
    1-chlorotetradecane 0.34
    n-nonane 0.04
    undecane 0.06
    tert-butylcyclohexane 0.03
    cyclooctane 0.01
    cyclopentanol 2.13
    tetrahydropyran 4.59
    tert-amyl methyl ether 1.35
    2,5,8-trioxanonane 35.69
    1-hexene 0.04
    2-isopropoxyethanol 10.5
    2,2,2-trifluoroethanol 10.89
    methyl butyrate 7.33

    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