Gravacridonetriol

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  • Identifiers

    CAS number
    59086-94-1

    Molecular formula
    C19H19NO6

    SMILES
    CN1C2=CC=CC=C2C(=O)C3=C1C4=C(C=C3O)OC(C4)C(CO)(CO)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 59.77%
    Sweet 36.35%
    Vanilla 27.98%
    Bitter 24.82%
    Milky 24.28%
    Fruity 21.09%
    Phenolic 21.0%
    Powdery 20.95%
    Creamy 20.77%
    Savory 19.72%

     

    Flavor
    Bitter 90.04%
    Odorless 39.92%
    Bland 32.19%
    Sweet-like 24.45%
    Very mild 19.26%
    Cedarleaf 18.58%
    Nitrile 18.06%
    Parsley 17.96%
    Lovage 17.88%
    Orange flower 17.85%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    7.19 (neutral)

    Molecular weight
    357.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2022°C

    Melting point expt.

    • 230 - 232 °C

    Flash point

    • 319.59 ˚C est.

  • Synonyms

    • Gravacridonetriol
    • 2-[1,2-Dihydroxy-1-(hydroxymethyl)ethyl]-1,11-dihydro-5-hydroxy-11-methylfuro[2,3-c]acridin-6(2H)-one
    • Gravacridontriol
    • CHEMBL556882
    • CHEBI:169444
    • DTXSID101113047
    • 5-hydroxy-11-methyl-2-(1,2,3-trihydroxypropan-2-yl)-1H,2H,6H,11H-furo[2,3-c]acridin-6-one
    • 59086-94-1
    • 5-hydroxy-11-methyl-2-(1,2,3-trihydroxypropan-2-yl)-1,2-dihydrouro[2,3-c]acridin-6-one
    • 5-Hydroxy-11-methyl-2-(1,2,3-trihydroxypropan-2-yl)-1,11-dihydrofuro[2,3-c]acridin-6(2H)-one
    • 59086-94-1

  • Applications

    Gravacridonetriol (CAS 59086-94-1) is a multifunctional intermediate used in the synthesis of dye and pigment precursors, acting as a triol building block that participates in crosslinking reactions in coatings, binders, and specialty polymers. It is also employed as a polyol component in resin systems such as epoxies and polyurethanes to enhance adhesion and the mechanical and thermal properties of coatings and materials. Owing to its acridone core, the compound is being evaluated as a precursor for advanced materials in organic electronics and photonics research. Additionally, Gravacridonetriol may be used as an intermediate in pharmaceutical or agrochemical synthesis at exploratory development stages, subject to formulation feasibility and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4.62
    methanol 9.89
    isopropanol 3.38
    water 0.18
    ethyl acetate 2.95
    n-propanol 3.6
    acetone 10.12
    n-butanol 3.18
    acetonitrile 3.22
    DMF 47.06
    toluene 0.5
    isobutanol 1.99
    1,4-dioxane 7.68
    methyl acetate 3.55
    THF 25.21
    2-butanone 7.3
    n-pentanol 2.33
    sec-butanol 1.7
    n-hexane 0.04
    ethylene glycol 8.91
    NMP 30.12
    cyclohexane 0.08
    DMSO 88.83
    n-butyl acetate 3.22
    n-octanol 2.33
    chloroform 1.83
    n-propyl acetate 2.9
    acetic acid 26.51
    dichloromethane 1.7
    cyclohexanone 16.24
    propylene glycol 4.78
    isopropyl acetate 2.67
    DMAc 58.5
    2-ethoxyethanol 16.37
    isopentanol 3.03
    n-heptane 0.07
    ethyl formate 5.43
    1,2-dichloroethane 1.88
    n-hexanol 2.73
    2-methoxyethanol 38.5
    isobutyl acetate 2.0
    tetrachloromethane 0.42
    n-pentyl acetate 4.38
    transcutol 21.08
    n-heptanol 3.57
    ethylbenzene 0.34
    MIBK 4.24
    2-propoxyethanol 19.77
    tert-butanol 3.47
    MTBE 0.95
    2-butoxyethanol 14.56
    propionic acid 5.6
    o-xylene 0.5
    formic acid 33.62
    diethyl ether 1.25
    m-xylene 0.47
    p-xylene 0.57
    chlorobenzene 0.66
    dimethyl carbonate 6.67
    n-octane 0.07
    formamide 37.9
    cyclopentanone 23.21
    2-pentanone 5.96
    anisole 1.18
    cyclopentyl methyl ether 3.25
    gamma-butyrolactone 21.17
    1-methoxy-2-propanol 21.64
    pyridine 5.6
    3-pentanone 3.5
    furfural 18.42
    n-dodecane 0.08
    diethylene glycol 30.15
    diisopropyl ether 0.4
    tert-amyl alcohol 2.06
    acetylacetone 9.39
    n-hexadecane 0.1
    acetophenone 3.7
    methyl propionate 4.72
    isopentyl acetate 3.54
    trichloroethylene 4.49
    n-nonanol 2.72
    cyclohexanol 2.8
    benzyl alcohol 3.57
    2-ethylhexanol 1.71
    isooctanol 2.86
    dipropyl ether 1.4
    1,2-dichlorobenzene 0.89
    ethyl lactate 6.4
    propylene carbonate 9.07
    n-methylformamide 22.61
    2-pentanol 1.35
    n-pentane 0.04
    1-propoxy-2-propanol 11.37
    1-methoxy-2-propyl acetate 7.94
    2-(2-methoxypropoxy) propanol 11.38
    mesitylene 0.33
    ε-caprolactone 12.42
    p-cymene 0.66
    epichlorohydrin 15.92
    1,1,1-trichloroethane 1.02
    2-aminoethanol 7.92
    morpholine-4-carbaldehyde 33.79
    sulfolane 38.27
    2,2,4-trimethylpentane 0.04
    2-methyltetrahydrofuran 4.72
    n-hexyl acetate 4.2
    isooctane 0.03
    2-(2-butoxyethoxy)ethanol 14.98
    sec-butyl acetate 1.77
    tert-butyl acetate 3.02
    decalin 0.06
    glycerin 23.62
    diglyme 23.08
    acrylic acid 9.21
    isopropyl myristate 2.0
    n-butyric acid 7.94
    acetyl acetate 2.69
    di(2-ethylhexyl) phthalate 3.63
    ethyl propionate 2.49
    nitromethane 32.34
    1,2-diethoxyethane 4.61
    benzonitrile 3.34
    trioctyl phosphate 3.2
    1-bromopropane 0.63
    gamma-valerolactone 43.25
    n-decanol 1.97
    triethyl phosphate 2.94
    4-methyl-2-pentanol 1.42
    propionitrile 3.42
    vinylene carbonate 8.98
    1,1,2-trichlorotrifluoroethane 26.89
    DMS 4.81
    cumene 0.32
    2-octanol 1.9
    2-hexanone 4.36
    octyl acetate 3.02
    limonene 0.84
    1,2-dimethoxyethane 19.01
    ethyl orthosilicate 2.48
    tributyl phosphate 3.1
    diacetone alcohol 11.49
    N,N-dimethylaniline 1.38
    acrylonitrile 6.59
    aniline 1.87
    1,3-propanediol 15.39
    bromobenzene 0.44
    dibromomethane 0.91
    1,1,2,2-tetrachloroethane 4.01
    2-methyl-cyclohexyl acetate 3.44
    tetrabutyl urea 5.6
    diisobutyl methanol 1.2
    2-phenylethanol 4.9
    styrene 0.34
    dioctyl adipate 3.74
    dimethyl sulfate 13.9
    ethyl butyrate 2.57
    methyl lactate 12.46
    butyl lactate 7.07
    diethyl carbonate 2.24
    propanediol butyl ether 10.92
    triethyl orthoformate 3.1
    p-tert-butyltoluene 0.58
    methyl 4-tert-butylbenzoate 6.97
    morpholine 12.57
    tert-butylamine 0.79
    n-dodecanol 1.41
    dimethoxymethane 21.43
    ethylene carbonate 7.84
    cyrene 16.66
    2-ethoxyethyl acetate 7.06
    2-ethylhexyl acetate 2.58
    1,2,4-trichlorobenzene 1.57
    4-methylpyridine 3.83
    dibutyl ether 1.4
    2,6-dimethyl-4-heptanol 1.2
    DEF 10.14
    dimethyl isosorbide 16.57
    tetrachloroethylene 3.3
    eugenol 9.03
    triacetin 6.88
    span 80 8.81
    1,4-butanediol 5.65
    1,1-dichloroethane 1.0
    2-methyl-1-pentanol 2.14
    methyl formate 16.44
    2-methyl-1-butanol 2.13
    n-decane 0.14
    butyronitrile 3.13
    3,7-dimethyl-1-octanol 1.88
    1-chlorooctane 0.61
    1-chlorotetradecane 0.32
    n-nonane 0.1
    undecane 0.1
    tert-butylcyclohexane 0.05
    cyclooctane 0.04
    cyclopentanol 3.75
    tetrahydropyran 3.59
    tert-amyl methyl ether 1.07
    2,5,8-trioxanonane 18.06
    1-hexene 0.21
    2-isopropoxyethanol 8.67
    2,2,2-trifluoroethanol 13.84
    methyl butyrate 4.23

    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