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

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  • Identifiers

    CAS number
    161068-61-7

    Molecular formula
    C35H32N2O10

    SMILES
    CC(C)([C@@H]1[C@H](C2=C(O1)C=C(C3=C2N(C4=C(C3=O)C=CC=C4O)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 43.37%
    Phenolic 36.57%
    Fruity 29.79%
    Sweet 29.24%
    Vanilla 27.49%
    Powdery 26.51%
    Dry 24.49%
    Musk 24.14%
    Spicy 22.91%
    Burnt 22.89%

     

    Flavor
    Bitter 96.53%
    Bland 26.68%
    Odorless 26.41%
    Sweet-like 19.89%
    Cedarleaf 19.27%
    Parsley 18.63%
    Lovage 17.89%
    Nitrile 17.4%
    Very strong 17.32%
    Ripe apricot 17.25%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    5.6

    pKa est.
    8.97 (weak base)

    Molecular weight
    640.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    4002°C

    Flash point

    • 355.86 ˚C est.

  • Synonyms

    • DTXSID201099311
    • 161068-61-7
    • rel-(1R,2S)-1-(9,10-Dihydro-1-hydroxy-3,5,6-trimethoxy-9-oxo-2-acridinyl)-1,11-dihydro-5,10-dihydroxy-2-(1-hydroxy-1-methylethyl)-11-methylfuro[2,3-c]acridin-6(2H)-one
    • 161068-61-7

  • Applications

    rel-(1R,2S)-1-(9,10-Dihydro-1-hydroxy-3,5,6-trimethoxy-9-oxo-2-acridinyl)-1,11-dihydro-5,10-dihydroxy-2-(1-hydroxy-1-methylethyl)-11-methylfuro[2,3-c]acridin-6(2H)-one (CAS 161068-61-7) can be used as a synthetic intermediate and building block in pharmaceutical research and development, enabling the construction of acridin-based heterocycles. It is also evaluated as a dye or pigment precursor for coatings and inks, and may serve as a fluorescent or optically active molecule for analytical chemistry and materials applications. In polymer and plastics chemistry it can function as a functionalized scaffold for conjugated polymers or as a crosslinkable intermediate, and in electronic materials it may be explored for use in organic electronic devices or as a specialty dye in related applications. It may be used in other industrial manufacturing contexts as a niche intermediate, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.9
    methanol 8.48
    isopropanol 1.69
    water 0.1
    ethyl acetate 3.67
    n-propanol 2.89
    acetone 6.4
    n-butanol 1.86
    acetonitrile 2.77
    DMF 39.86
    toluene 0.33
    isobutanol 1.53
    1,4-dioxane 6.02
    methyl acetate 7.35
    THF 11.18
    2-butanone 7.92
    n-pentanol 1.43
    sec-butanol 1.66
    n-hexane 0.04
    ethylene glycol 5.47
    NMP 57.43
    cyclohexane 0.05
    DMSO 34.3
    n-butyl acetate 2.52
    n-octanol 0.79
    chloroform 6.59
    n-propyl acetate 2.78
    acetic acid 33.37
    dichloromethane 6.03
    cyclohexanone 10.16
    propylene glycol 4.43
    isopropyl acetate 1.9
    DMAc 51.76
    2-ethoxyethanol 8.22
    isopentanol 1.18
    n-heptane 0.04
    ethyl formate 5.8
    1,2-dichloroethane 3.2
    n-hexanol 0.91
    2-methoxyethanol 16.43
    isobutyl acetate 1.37
    tetrachloromethane 0.84
    n-pentyl acetate 2.89
    transcutol 7.15
    n-heptanol 1.06
    ethylbenzene 0.18
    MIBK 1.53
    2-propoxyethanol 9.18
    tert-butanol 1.19
    MTBE 0.7
    2-butoxyethanol 5.96
    propionic acid 11.05
    o-xylene 0.23
    formic acid 28.48
    diethyl ether 1.17
    m-xylene 0.18
    p-xylene 0.24
    chlorobenzene 0.68
    dimethyl carbonate 8.21
    n-octane 0.03
    formamide 22.38
    cyclopentanone 16.79
    2-pentanone 4.14
    anisole 0.7
    cyclopentyl methyl ether 1.77
    gamma-butyrolactone 27.8
    1-methoxy-2-propanol 10.36
    pyridine 5.7
    3-pentanone 3.73
    furfural 19.49
    n-dodecane 0.02
    diethylene glycol 11.38
    diisopropyl ether 0.17
    tert-amyl alcohol 1.31
    acetylacetone 5.8
    n-hexadecane 0.03
    acetophenone 2.14
    methyl propionate 7.27
    isopentyl acetate 1.74
    trichloroethylene 9.67
    n-nonanol 0.85
    cyclohexanol 1.41
    benzyl alcohol 1.87
    2-ethylhexanol 0.58
    isooctanol 0.79
    dipropyl ether 0.83
    1,2-dichlorobenzene 0.72
    ethyl lactate 4.49
    propylene carbonate 9.91
    n-methylformamide 21.11
    2-pentanol 0.86
    n-pentane 0.04
    1-propoxy-2-propanol 5.3
    1-methoxy-2-propyl acetate 4.83
    2-(2-methoxypropoxy) propanol 4.53
    mesitylene 0.09
    ε-caprolactone 10.93
    p-cymene 0.17
    epichlorohydrin 16.19
    1,1,1-trichloroethane 1.7
    2-aminoethanol 5.64
    morpholine-4-carbaldehyde 35.17
    sulfolane 42.92
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 3.7
    n-hexyl acetate 2.2
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 5.22
    sec-butyl acetate 1.33
    tert-butyl acetate 1.35
    decalin 0.02
    glycerin 14.11
    diglyme 9.14
    acrylic acid 18.9
    isopropyl myristate 0.67
    n-butyric acid 7.95
    acetyl acetate 3.29
    di(2-ethylhexyl) phthalate 1.43
    ethyl propionate 2.52
    nitromethane 43.93
    1,2-diethoxyethane 1.95
    benzonitrile 1.75
    trioctyl phosphate 1.21
    1-bromopropane 1.06
    gamma-valerolactone 39.46
    n-decanol 0.56
    triethyl phosphate 1.54
    4-methyl-2-pentanol 0.42
    propionitrile 2.74
    vinylene carbonate 11.56
    1,1,2-trichlorotrifluoroethane 36.36
    DMS 3.87
    cumene 0.12
    2-octanol 0.64
    2-hexanone 2.91
    octyl acetate 1.25
    limonene 0.24
    1,2-dimethoxyethane 8.96
    ethyl orthosilicate 1.15
    tributyl phosphate 1.21
    diacetone alcohol 4.55
    N,N-dimethylaniline 0.6
    acrylonitrile 5.99
    aniline 1.26
    1,3-propanediol 6.58
    bromobenzene 0.47
    dibromomethane 2.71
    1,1,2,2-tetrachloroethane 7.09
    2-methyl-cyclohexyl acetate 1.64
    tetrabutyl urea 2.1
    diisobutyl methanol 0.26
    2-phenylethanol 1.66
    styrene 0.21
    dioctyl adipate 1.59
    dimethyl sulfate 19.64
    ethyl butyrate 2.02
    methyl lactate 12.58
    butyl lactate 4.35
    diethyl carbonate 1.57
    propanediol butyl ether 5.26
    triethyl orthoformate 1.75
    p-tert-butyltoluene 0.14
    methyl 4-tert-butylbenzoate 2.76
    morpholine 8.87
    tert-butylamine 0.33
    n-dodecanol 0.37
    dimethoxymethane 13.17
    ethylene carbonate 7.97
    cyrene 10.53
    2-ethoxyethyl acetate 5.35
    2-ethylhexyl acetate 1.44
    1,2,4-trichlorobenzene 1.37
    4-methylpyridine 3.27
    dibutyl ether 0.54
    2,6-dimethyl-4-heptanol 0.26
    DEF 8.9
    dimethyl isosorbide 7.57
    tetrachloroethylene 4.97
    eugenol 3.47
    triacetin 4.67
    span 80 4.09
    1,4-butanediol 3.22
    1,1-dichloroethane 2.08
    2-methyl-1-pentanol 1.06
    methyl formate 18.98
    2-methyl-1-butanol 1.44
    n-decane 0.04
    butyronitrile 1.89
    3,7-dimethyl-1-octanol 0.54
    1-chlorooctane 0.25
    1-chlorotetradecane 0.09
    n-nonane 0.04
    undecane 0.03
    tert-butylcyclohexane 0.02
    cyclooctane 0.02
    cyclopentanol 2.68
    tetrahydropyran 2.52
    tert-amyl methyl ether 0.79
    2,5,8-trioxanonane 6.32
    1-hexene 0.18
    2-isopropoxyethanol 4.39
    2,2,2-trifluoroethanol 21.34
    methyl butyrate 3.79

    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