(+)-Isoliensinine

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  • Identifiers

    CAS number
    6817-41-0

    Molecular formula
    C37H42N2O6

    SMILES
    CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)O)O)OC

    Safety labels

  • Odor profile

    Fragrance
    Odorless 40.97%
    Vanilla 38.1%
    Spicy 36.65%
    Phenolic 35.38%
    Sweet 30.82%
    Smoky 29.29%
    Burnt 25.45%
    Animal 24.85%
    Balsamic 24.59%
    Savory 22.42%

     

    Flavor
    Bitter 90.67%
    Bland 25.56%
    Odorless 22.17%
    Sweet-like 21.4%
    Cedarleaf 20.96%
    Parsley 20.18%
    Eugenol 19.3%
    Very strong 19.25%
    Indole 19.16%
    Lovage 18.82%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.4

    pKa est.
    9.02 (weak base)

    Molecular weight
    610.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1281°C

    Flash point

    • 222.73 ˚C est.

  • Synonyms

    • Isoliensinine
    • 6817-41-0
    • (+)-Isoliensinine
    • (1R)-1-[[4-hydroxy-3-[[(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
    • DTXSID60218346
    • (1R)-1-((4-hydroxy-3-(((1R)-6-methoxy-1-((4-methoxyphenyl)methyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy)phenyl)methyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
    • RefChem:905467
    • DTXCID80140837
    • 1-((4-hydroxy-3-((6-methoxy-1-((4-methoxyphenyl)methyl)-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)oxy)phenyl)methyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol
    • MFCD11042260
    • (R)-1-(4-Hydroxy-3-(((R)-6-methoxy-1-(4-methoxybenzyl)-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)oxy)benzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol
    • (1R)-1-[(4-hydroxy-3-{[(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}phenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol
    • (1R)-1-{[4-Hydroxy-3-({(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl}oxy)phenyl]methyl}-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol
    • CHEMBL502370
    • SCHEMBL12807696
    • SCHEMBL29393173
    • CHEBI:185701
    • HY-N0770
    • s9247
    • AKOS015902511
    • CCG-270232
    • EBC-618450
    • 7-Isoquinolinol, 1,2,3,4-tetrahydro-1-((4-hydroxy-3-((1,2,3,4-tetrahydro-6-methoxy-1-((4-methoxyphenyl)methyl)-2-methyl-7-isoquinolinyl)oxy)phenyl)methyl)-6-methoxy-2-methyl-, (R-(R*,R*))-
    • AC-34956
    • DA-54426
    • CS-0009795
    • AP-135/40763442
    • 7-Isoquinolinol, 1,2,3,4-tetrahydro-1-[[4-hydroxy-3-[[(1R)-1,2,3,4-tetrahydro-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-7-isoquinolinyl]oxy]phenyl]methyl]-6-methoxy-2-methyl-, (1R)-
    • 6817-41-0

  • Applications

    (+-Isoliensinine (CAS 6817-41-0) is primarily encountered as a natural product-derived alkaloid used in pharmaceutical research and synthetic chemistry. It is commonly evaluated as a chemical probe for biological activity and as a chiral building block or synthetic intermediate for the preparation of more complex bisbenzylisoquinoline alkaloids. It also serves as a reference material in analytical chemistry for method development and quality control of natural product extracts containing isoquinoline alkaloids. In addition, it is isolated and characterized in natural product chemistry studies to support structure-activity investigations and related analyses. While not a consumer ingredient, its applications are typically confined to research settings and are subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.11
    methanol 0.25
    isopropanol 0.1
    water 0.0
    ethyl acetate 0.62
    n-propanol 0.19
    acetone 0.5
    n-butanol 0.18
    acetonitrile 0.17
    DMF 2.07
    toluene 0.55
    isobutanol 0.14
    1,4-dioxane 1.42
    methyl acetate 0.72
    THF 2.6
    2-butanone 0.82
    n-pentanol 0.17
    sec-butanol 0.16
    n-hexane 0.01
    ethylene glycol 0.13
    NMP 3.64
    cyclohexane 0.02
    DMSO 2.89
    n-butyl acetate 0.33
    n-octanol 0.19
    chloroform 11.42
    n-propyl acetate 0.42
    acetic acid 1.68
    dichloromethane 6.08
    cyclohexanone 1.56
    propylene glycol 0.19
    isopropyl acetate 0.45
    DMAc 4.93
    2-ethoxyethanol 1.13
    isopentanol 0.15
    n-heptane 0.02
    ethyl formate 0.61
    1,2-dichloroethane 1.66
    n-hexanol 0.11
    2-methoxyethanol 1.34
    isobutyl acetate 0.29
    tetrachloromethane 0.71
    n-pentyl acetate 0.78
    transcutol 3.41
    n-heptanol 0.21
    ethylbenzene 0.17
    MIBK 0.39
    2-propoxyethanol 1.15
    tert-butanol 0.13
    MTBE 0.22
    2-butoxyethanol 1.15
    propionic acid 0.74
    o-xylene 0.32
    formic acid 0.79
    diethyl ether 0.22
    m-xylene 0.33
    p-xylene 0.2
    chlorobenzene 1.06
    dimethyl carbonate 1.2
    n-octane 0.01
    formamide 0.86
    cyclopentanone 2.53
    2-pentanone 0.61
    anisole 0.72
    cyclopentyl methyl ether 0.71
    gamma-butyrolactone 3.14
    1-methoxy-2-propanol 0.96
    pyridine 1.89
    3-pentanone 0.63
    furfural 4.46
    n-dodecane 0.01
    diethylene glycol 0.83
    diisopropyl ether 0.07
    tert-amyl alcohol 0.19
    acetylacetone 1.44
    n-hexadecane 0.01
    acetophenone 0.97
    methyl propionate 0.95
    isopentyl acetate 0.37
    trichloroethylene 9.58
    n-nonanol 0.25
    cyclohexanol 0.22
    benzyl alcohol 0.67
    2-ethylhexanol 0.12
    isooctanol 0.21
    dipropyl ether 0.26
    1,2-dichlorobenzene 1.31
    ethyl lactate 0.54
    propylene carbonate 1.33
    n-methylformamide 0.97
    2-pentanol 0.11
    n-pentane 0.01
    1-propoxy-2-propanol 0.85
    1-methoxy-2-propyl acetate 1.07
    2-(2-methoxypropoxy) propanol 1.48
    mesitylene 0.15
    ε-caprolactone 1.66
    p-cymene 0.13
    epichlorohydrin 5.26
    1,1,1-trichloroethane 1.69
    2-aminoethanol 0.23
    morpholine-4-carbaldehyde 4.26
    sulfolane 5.66
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 0.79
    n-hexyl acetate 0.69
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 1.74
    sec-butyl acetate 0.31
    tert-butyl acetate 0.53
    decalin 0.01
    glycerin 0.56
    diglyme 3.95
    acrylic acid 1.25
    isopropyl myristate 0.25
    n-butyric acid 0.91
    acetyl acetate 0.88
    di(2-ethylhexyl) phthalate 0.49
    ethyl propionate 0.52
    nitromethane 3.5
    1,2-diethoxyethane 0.74
    benzonitrile 0.47
    trioctyl phosphate 0.3
    1-bromopropane 0.47
    gamma-valerolactone 6.45
    n-decanol 0.15
    triethyl phosphate 0.44
    4-methyl-2-pentanol 0.09
    propionitrile 0.21
    vinylene carbonate 2.03
    1,1,2-trichlorotrifluoroethane 10.01
    DMS 0.87
    cumene 0.1
    2-octanol 0.15
    2-hexanone 0.45
    octyl acetate 0.37
    limonene 0.14
    1,2-dimethoxyethane 1.87
    ethyl orthosilicate 0.44
    tributyl phosphate 0.3
    diacetone alcohol 0.83
    N,N-dimethylaniline 0.52
    acrylonitrile 0.48
    aniline 0.71
    1,3-propanediol 0.38
    bromobenzene 1.18
    dibromomethane 2.16
    1,1,2,2-tetrachloroethane 6.72
    2-methyl-cyclohexyl acetate 0.49
    tetrabutyl urea 0.49
    diisobutyl methanol 0.09
    2-phenylethanol 0.5
    styrene 0.21
    dioctyl adipate 0.57
    dimethyl sulfate 3.05
    ethyl butyrate 0.43
    methyl lactate 0.94
    butyl lactate 0.85
    diethyl carbonate 0.34
    propanediol butyl ether 1.0
    triethyl orthoformate 0.61
    p-tert-butyltoluene 0.14
    methyl 4-tert-butylbenzoate 1.46
    morpholine 1.45
    tert-butylamine 0.06
    n-dodecanol 0.09
    dimethoxymethane 1.82
    ethylene carbonate 1.25
    cyrene 2.1
    2-ethoxyethyl acetate 1.83
    2-ethylhexyl acetate 0.31
    1,2,4-trichlorobenzene 2.15
    4-methylpyridine 1.35
    dibutyl ether 0.23
    2,6-dimethyl-4-heptanol 0.09
    DEF 1.17
    dimethyl isosorbide 2.81
    tetrachloroethylene 4.04
    eugenol 1.3
    triacetin 1.68
    span 80 1.21
    1,4-butanediol 0.17
    1,1-dichloroethane 1.23
    2-methyl-1-pentanol 0.18
    methyl formate 1.13
    2-methyl-1-butanol 0.18
    n-decane 0.02
    butyronitrile 0.2
    3,7-dimethyl-1-octanol 0.18
    1-chlorooctane 0.12
    1-chlorotetradecane 0.04
    n-nonane 0.01
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 0.31
    tetrahydropyran 0.6
    tert-amyl methyl ether 0.26
    2,5,8-trioxanonane 2.6
    1-hexene 0.04
    2-isopropoxyethanol 0.76
    2,2,2-trifluoroethanol 1.18
    methyl butyrate 0.66

    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