rel-(1R,2S)-1-(9,10-Dihydro-1-hydroxy-3,5,6-trimethoxy-9-oxo-2-acridinyl)-1,11-dihydro-5,9-dihydroxy-2-(1-hydroxy-1-methylethyl)-10-methoxy-11-methylfuro[2,3-c]acridin-6(2H)-one

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  • Identifiers

    CAS number
    169055-77-0

    Molecular formula
    C36H34N2O11

    SMILES
    CC(C)([C@H]1[C@@H](C2=C(O1)C=C(C3=C2N(C4=C(C3=O)C=CC(=C4OC)O)C)O)C5=C(C=C6C(=C5O)C(=O)C7=C(N6)C(=C(C=C7)OC)OC)OC)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 41.21%
    Phenolic 37.8%
    Vanilla 30.65%
    Sweet 29.9%
    Fruity 28.91%
    Powdery 27.68%
    Spicy 26.32%
    Dry 24.65%
    Burnt 24.17%
    Balsamic 24.11%

     

    Flavor
    Bitter 95.42%
    Bland 28.29%
    Odorless 26.63%
    Sweet-like 20.21%
    Cedarleaf 19.44%
    Parsley 19.04%
    Lovage 18.07%
    Ripe apricot 17.41%
    Red fruit 17.36%
    Very strong 17.35%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    5.5

    pKa est.
    9.01 (weak base)

    Molecular weight
    670.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    4292°C

    Flash point

    • 345.1 ˚C est.

  • Synonyms

    • 169055-77-0
    • rel-(1R,2S)-1-(9,10-Dihydro-1-hydroxy-3,5,6-trimethoxy-9-oxo-2-acridinyl)-1,11-dihydro-5,9-dihydroxy-2-(1-hydroxy-1-methylethyl)-10-methoxy-11-methylfuro[2,3-c]acridin-6(2H)-one
    • rel-(1R,2S)-1-(9,10-Dihydro-1-hydroxy-3,5,6-trimethoxy-9-oxo-2-acridinyl)-1,11-dihydro-5,9-dihydroxy-2-(1-hydroxy-1-methylethyl)-10-methoxy-11-methylfuro(2,3-c)acridin-6(2H)-one
    • RefChem:379059
    • DTXSID201098901
    • 169055-77-0

  • Applications

    CAS 169055-77-0, rel-(1R,2S)-1-(9,10-Dihydro-1-hydroxy-3,5,6-trimethoxy-9-oxo-2-acridinyl)-1,11-dihydro-5,9-dihydroxy-2-(1-hydroxy-1-methylethyl)-10-methoxy-11-methylfuro[2,3-c]acridin-6(2H)-one is a complex acridinone-based heterocycle that is typically used as an intermediate in the synthesis of related heterocyclic compounds. In industrial and research settings, plausible applications include: serving as a pharmaceutical intermediate for the construction of bioactive heterocycles; acting as a chromophore or colorant precursor for coatings, inks, and polymer formulations; functioning as a fluorescent probe or analytical reagent in chemical analysis; and being investigated as a building block for optoelectronic materials or as a chromophore in advanced coatings and films. Actual usage depends on local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.54
    methanol 7.3
    isopropanol 1.49
    water 0.14
    ethyl acetate 3.08
    n-propanol 2.5
    acetone 5.2
    n-butanol 1.61
    acetonitrile 2.38
    DMF 32.16
    toluene 0.39
    isobutanol 1.38
    1,4-dioxane 5.38
    methyl acetate 6.31
    THF 9.05
    2-butanone 6.4
    n-pentanol 1.31
    sec-butanol 1.51
    n-hexane 0.05
    ethylene glycol 5.11
    NMP 50.02
    cyclohexane 0.06
    DMSO 27.15
    n-butyl acetate 2.26
    n-octanol 0.77
    chloroform 6.1
    n-propyl acetate 2.45
    acetic acid 24.39
    dichloromethane 5.77
    cyclohexanone 8.33
    propylene glycol 3.75
    isopropyl acetate 1.7
    DMAc 42.01
    2-ethoxyethanol 6.86
    isopentanol 1.02
    n-heptane 0.05
    ethyl formate 4.77
    1,2-dichloroethane 3.13
    n-hexanol 0.89
    2-methoxyethanol 13.08
    isobutyl acetate 1.29
    tetrachloromethane 0.86
    n-pentyl acetate 2.78
    transcutol 6.47
    n-heptanol 1.04
    ethylbenzene 0.2
    MIBK 1.38
    2-propoxyethanol 7.65
    tert-butanol 1.08
    MTBE 0.68
    2-butoxyethanol 5.13
    propionic acid 9.26
    o-xylene 0.28
    formic acid 23.66
    diethyl ether 1.15
    m-xylene 0.21
    p-xylene 0.28
    chlorobenzene 0.7
    dimethyl carbonate 7.36
    n-octane 0.04
    formamide 18.81
    cyclopentanone 14.01
    2-pentanone 3.53
    anisole 0.66
    cyclopentyl methyl ether 1.78
    gamma-butyrolactone 23.61
    1-methoxy-2-propanol 8.21
    pyridine 5.07
    3-pentanone 3.37
    furfural 16.26
    n-dodecane 0.03
    diethylene glycol 9.7
    diisopropyl ether 0.19
    tert-amyl alcohol 1.23
    acetylacetone 4.86
    n-hexadecane 0.03
    acetophenone 1.95
    methyl propionate 6.29
    isopentyl acetate 1.59
    trichloroethylene 8.82
    n-nonanol 0.83
    cyclohexanol 1.32
    benzyl alcohol 1.76
    2-ethylhexanol 0.6
    isooctanol 0.78
    dipropyl ether 0.86
    1,2-dichlorobenzene 0.74
    ethyl lactate 3.94
    propylene carbonate 8.57
    n-methylformamide 17.27
    2-pentanol 0.8
    n-pentane 0.06
    1-propoxy-2-propanol 4.6
    1-methoxy-2-propyl acetate 4.37
    2-(2-methoxypropoxy) propanol 3.99
    mesitylene 0.1
    ε-caprolactone 9.02
    p-cymene 0.2
    epichlorohydrin 13.09
    1,1,1-trichloroethane 1.64
    2-aminoethanol 5.02
    morpholine-4-carbaldehyde 29.33
    sulfolane 36.93
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 3.31
    n-hexyl acetate 2.04
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 4.55
    sec-butyl acetate 1.22
    tert-butyl acetate 1.28
    decalin 0.03
    glycerin 11.82
    diglyme 8.12
    acrylic acid 16.21
    isopropyl myristate 0.67
    n-butyric acid 6.2
    acetyl acetate 2.76
    di(2-ethylhexyl) phthalate 1.33
    ethyl propionate 2.25
    nitromethane 32.39
    1,2-diethoxyethane 1.93
    benzonitrile 1.66
    trioctyl phosphate 1.18
    1-bromopropane 1.09
    gamma-valerolactone 30.35
    n-decanol 0.57
    triethyl phosphate 1.45
    4-methyl-2-pentanol 0.42
    propionitrile 2.37
    vinylene carbonate 10.12
    1,1,2-trichlorotrifluoroethane 30.83
    DMS 3.7
    cumene 0.14
    2-octanol 0.65
    2-hexanone 2.6
    octyl acetate 1.2
    limonene 0.27
    1,2-dimethoxyethane 7.54
    ethyl orthosilicate 1.08
    tributyl phosphate 1.17
    diacetone alcohol 3.88
    N,N-dimethylaniline 0.61
    acrylonitrile 5.07
    aniline 1.24
    1,3-propanediol 5.39
    bromobenzene 0.49
    dibromomethane 2.74
    1,1,2,2-tetrachloroethane 6.54
    2-methyl-cyclohexyl acetate 1.48
    tetrabutyl urea 2.02
    diisobutyl methanol 0.27
    2-phenylethanol 1.56
    styrene 0.23
    dioctyl adipate 1.49
    dimethyl sulfate 18.16
    ethyl butyrate 1.81
    methyl lactate 10.43
    butyl lactate 3.92
    diethyl carbonate 1.41
    propanediol butyl ether 4.6
    triethyl orthoformate 1.63
    p-tert-butyltoluene 0.16
    methyl 4-tert-butylbenzoate 2.57
    morpholine 7.5
    tert-butylamine 0.32
    n-dodecanol 0.38
    dimethoxymethane 11.27
    ethylene carbonate 6.91
    cyrene 9.45
    2-ethoxyethyl acetate 5.01
    2-ethylhexyl acetate 1.35
    1,2,4-trichlorobenzene 1.36
    4-methylpyridine 2.99
    dibutyl ether 0.55
    2,6-dimethyl-4-heptanol 0.27
    DEF 7.77
    dimethyl isosorbide 6.72
    tetrachloroethylene 4.98
    eugenol 3.18
    triacetin 4.44
    span 80 3.63
    1,4-butanediol 2.94
    1,1-dichloroethane 1.95
    2-methyl-1-pentanol 1.0
    methyl formate 15.42
    2-methyl-1-butanol 1.27
    n-decane 0.05
    butyronitrile 1.6
    3,7-dimethyl-1-octanol 0.53
    1-chlorooctane 0.27
    1-chlorotetradecane 0.11
    n-nonane 0.05
    undecane 0.04
    tert-butylcyclohexane 0.02
    cyclooctane 0.02
    cyclopentanol 2.41
    tetrahydropyran 2.25
    tert-amyl methyl ether 0.78
    2,5,8-trioxanonane 5.54
    1-hexene 0.22
    2-isopropoxyethanol 3.89
    2,2,2-trifluoroethanol 18.84
    methyl butyrate 3.27

    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