1,2-Benzenediol, 4-[hydroxy[1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-8-[(1,2,3,4-tetrahydro-6-methoxy-2-methyl-7-isoquinolinyl)oxy]-1-isoquinolinyl]methyl]-, [R-(R*,R*)]-

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  • Identifiers

    CAS number
    169626-12-4

    Molecular formula
    C29H34N2O7

    SMILES
    CN1CCC2=CC(=C(C=C2C1)OC3=C4[C@@H](N(CCC4=CC(=C3O)OC)C)[C@@H](C5=CC(=C(C=C5)O)O)O)OC

    Safety labels

  • Odor profile

    Fragrance
    Odorless 59.87%
    Phenolic 34.15%
    Vanilla 33.56%
    Smoky 27.03%
    Burnt 25.62%
    Spicy 23.61%
    Savory 22.31%
    Sweet 21.12%
    Balsamic 20.69%
    Milky 20.63%

     

    Flavor
    Bitter 91.69%
    Bland 31.82%
    Odorless 28.98%
    Sweet-like 23.68%
    Cedarleaf 20.35%
    Parsley 19.54%
    Eugenol 19.08%
    Very strong 18.44%
    Lovage 18.4%
    Indole 18.39%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    9.66 (weak base)

    Molecular weight
    522.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1266°C

    Flash point

    • 238.75 ˚C est.

  • Synonyms

    • DTXSID601098915
    • 1,2-Benzenediol, 4-[hydroxy[1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-8-[(1,2,3,4-tetrahydro-6-methoxy-2-methyl-7-isoquinolinyl)oxy]-1-isoquinolinyl]methyl]-, [R-(R*,R*)]-
    • 169626-12-4
    • 169626-12-4

  • Applications

    1,2-Benzenediol, 4-[hydroxy[1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-8-[(1,2,3,4-tetrahydro-6-methoxy-2-methyl-7-isoquinolinyl)oxy]-1-isoquinolinyl]methyl]-, [R-(R*,R*)]- (CAS 169626-12-4) is used primarily as a pharmaceutical intermediate, serving as a chiral building block in medicinal chemistry and as a precursor in the synthesis of complex active ingredients. It is also evaluated for dye and pigment applications, acting as a functionalized chromophore for specialty coatings and inks. In materials science, the polyaromatic isoquinoline framework of the compound makes it a candidate for organic electronic applications, such as components for OLEDs or other organic semiconductors. The molecule can function as a ligand or ligand-derived precursor in coordination chemistry and catalysis, and it may be used as a reactive intermediate in polymer or adhesive formulation development. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.21
    methanol 3.41
    isopropanol 1.06
    water 0.07
    ethyl acetate 3.66
    n-propanol 1.75
    acetone 3.5
    n-butanol 1.46
    acetonitrile 1.27
    DMF 13.35
    toluene 0.84
    isobutanol 0.98
    1,4-dioxane 6.01
    methyl acetate 4.01
    THF 9.47
    2-butanone 4.46
    n-pentanol 1.02
    sec-butanol 1.22
    n-hexane 0.03
    ethylene glycol 3.05
    NMP 17.2
    cyclohexane 0.06
    DMSO 22.62
    n-butyl acetate 1.07
    n-octanol 0.98
    chloroform 9.72
    n-propyl acetate 1.44
    acetic acid 23.16
    dichloromethane 6.5
    cyclohexanone 6.83
    propylene glycol 2.67
    isopropyl acetate 1.98
    DMAc 23.98
    2-ethoxyethanol 7.53
    isopentanol 1.07
    n-heptane 0.06
    ethyl formate 3.2
    1,2-dichloroethane 3.54
    n-hexanol 0.77
    2-methoxyethanol 13.93
    isobutyl acetate 0.73
    tetrachloromethane 1.24
    n-pentyl acetate 2.35
    transcutol 12.08
    n-heptanol 1.24
    ethylbenzene 0.28
    MIBK 1.48
    2-propoxyethanol 6.96
    tert-butanol 1.15
    MTBE 0.75
    2-butoxyethanol 5.55
    propionic acid 5.89
    o-xylene 0.63
    formic acid 14.57
    diethyl ether 1.07
    m-xylene 0.62
    p-xylene 0.35
    chlorobenzene 1.27
    dimethyl carbonate 6.05
    n-octane 0.04
    formamide 11.98
    cyclopentanone 10.35
    2-pentanone 3.12
    anisole 1.03
    cyclopentyl methyl ether 2.43
    gamma-butyrolactone 14.36
    1-methoxy-2-propanol 8.38
    pyridine 4.61
    3-pentanone 2.92
    furfural 13.69
    n-dodecane 0.03
    diethylene glycol 8.29
    diisopropyl ether 0.28
    tert-amyl alcohol 1.2
    acetylacetone 5.9
    n-hexadecane 0.04
    acetophenone 2.02
    methyl propionate 5.39
    isopentyl acetate 1.0
    trichloroethylene 12.52
    n-nonanol 1.14
    cyclohexanol 1.45
    benzyl alcohol 2.12
    2-ethylhexanol 0.56
    isooctanol 0.98
    dipropyl ether 0.82
    1,2-dichlorobenzene 1.37
    ethyl lactate 2.44
    propylene carbonate 5.13
    n-methylformamide 8.02
    2-pentanol 0.85
    n-pentane 0.05
    1-propoxy-2-propanol 3.96
    1-methoxy-2-propyl acetate 3.53
    2-(2-methoxypropoxy) propanol 4.75
    mesitylene 0.32
    ε-caprolactone 6.99
    p-cymene 0.32
    epichlorohydrin 12.89
    1,1,1-trichloroethane 2.48
    2-aminoethanol 3.58
    morpholine-4-carbaldehyde 18.28
    sulfolane 21.57
    2,2,4-trimethylpentane 0.04
    2-methyltetrahydrofuran 2.83
    n-hexyl acetate 2.08
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 6.25
    sec-butyl acetate 0.9
    tert-butyl acetate 1.7
    decalin 0.04
    glycerin 8.92
    diglyme 11.09
    acrylic acid 9.6
    isopropyl myristate 0.71
    n-butyric acid 6.09
    acetyl acetate 4.08
    di(2-ethylhexyl) phthalate 1.34
    ethyl propionate 1.69
    nitromethane 25.77
    1,2-diethoxyethane 2.35
    benzonitrile 1.33
    trioctyl phosphate 1.04
    1-bromopropane 1.03
    gamma-valerolactone 23.7
    n-decanol 0.73
    triethyl phosphate 1.17
    4-methyl-2-pentanol 0.55
    propionitrile 1.42
    vinylene carbonate 6.64
    1,1,2-trichlorotrifluoroethane 27.43
    DMS 2.96
    cumene 0.19
    2-octanol 0.77
    2-hexanone 1.53
    octyl acetate 1.2
    limonene 0.42
    1,2-dimethoxyethane 7.09
    ethyl orthosilicate 1.07
    tributyl phosphate 0.98
    diacetone alcohol 4.36
    N,N-dimethylaniline 0.92
    acrylonitrile 2.86
    aniline 2.08
    1,3-propanediol 5.13
    bromobenzene 1.05
    dibromomethane 2.92
    1,1,2,2-tetrachloroethane 8.64
    2-methyl-cyclohexyl acetate 1.16
    tetrabutyl urea 1.54
    diisobutyl methanol 0.37
    2-phenylethanol 1.71
    styrene 0.33
    dioctyl adipate 1.44
    dimethyl sulfate 12.11
    ethyl butyrate 1.25
    methyl lactate 7.3
    butyl lactate 3.26
    diethyl carbonate 1.0
    propanediol butyl ether 5.32
    triethyl orthoformate 1.37
    p-tert-butyltoluene 0.32
    methyl 4-tert-butylbenzoate 3.66
    morpholine 7.04
    tert-butylamine 0.37
    n-dodecanol 0.47
    dimethoxymethane 10.59
    ethylene carbonate 4.86
    cyrene 6.83
    2-ethoxyethyl acetate 4.99
    2-ethylhexyl acetate 0.76
    1,2,4-trichlorobenzene 2.35
    4-methylpyridine 3.17
    dibutyl ether 0.65
    2,6-dimethyl-4-heptanol 0.37
    DEF 5.8
    dimethyl isosorbide 6.72
    tetrachloroethylene 6.76
    eugenol 3.78
    triacetin 4.41
    span 80 4.2
    1,4-butanediol 1.94
    1,1-dichloroethane 2.53
    2-methyl-1-pentanol 0.9
    methyl formate 7.82
    2-methyl-1-butanol 1.15
    n-decane 0.07
    butyronitrile 1.13
    3,7-dimethyl-1-octanol 0.73
    1-chlorooctane 0.36
    1-chlorotetradecane 0.13
    n-nonane 0.05
    undecane 0.05
    tert-butylcyclohexane 0.03
    cyclooctane 0.04
    cyclopentanol 2.05
    tetrahydropyran 2.42
    tert-amyl methyl ether 0.87
    2,5,8-trioxanonane 7.56
    1-hexene 0.12
    2-isopropoxyethanol 3.74
    2,2,2-trifluoroethanol 11.49
    methyl butyrate 2.04

    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