3,4-Dihydro-1-methyl-6,7-isoquinolinediol

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  • Identifiers

    CAS number
    4602-81-7

    Molecular formula
    C10H11NO2

    SMILES
    CC1=NCCC2=CC(=C(C=C12)O)O

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 48.4%
    Burnt 41.34%
    Odorless 41.33%
    Smoky 34.57%
    Spicy 33.05%
    Vanilla 26.0%
    Roasted 23.49%
    Meaty 22.72%
    Savory 22.49%
    Medicinal 20.6%

     

    Flavor
    Bitter 73.67%
    Roasted 21.98%
    Very strong 21.17%
    Indole 20.85%
    Bread crust 20.81%
    Cereal 20.76%
    Flat 20.72%
    Eugenol 20.67%
    Sweet-like 20.65%
    Curry 20.46%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.9

    pKa est.
    10.91 (weak base)

    Molecular weight
    177.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    388°C

    Flash point

    • 180.32 ˚C est.

  • Synonyms

    • 1,2-Dehydrosalsolinol
    • DSAL
    • 4602-81-7
    • 1-methyl-3,4-dihydroisoquinoline-6,7-diol
    • 3,4-dihydro-1-methyl-6,7-Isoquinolinediol
    • RefChem:910597
    • 139080-83-4
    • 7-Hydroxy-1-methyl-3,4-dihydroisoquinolin-6(2H)-one
    • 6,7-Isoquinolinediol, 3,4-dihydro-1-methyl-
    • Tetrabenazine Impurity 41
    • CHEMBL60503
    • SCHEMBL18932930
    • DTXSID20963486
    • CHEBI:178978
    • AKOS024370379
    • ST51005962
    • 1-methyl-3,4-di-hydro-6,7-isoquinolinediol
    • 6,7-dihydroxy-1-methyl-3,4-dihydroisoquinoline
    • 1-Methyl-6,7-dihydroxy-3,4-dihydroisoquinolines
    • 4602-81-7

  • Applications

    3,4-Dihydro-1-methyl-6,7-isoquinolinediol (CAS 4602-81-7) is primarily used as an intermediate in pharmaceutical synthesis, providing a heterocyclic nitrogen-containing scaffold for constructing isoquinoline-based compounds; it is also employed as a building block in dye and pigment chemistry, enabling the synthesis of colorants and related materials; in materials science, it may serve as a precursor for organic electronic and luminescent materials, and as a functionalized building block in polymer chemistry for specialty polymers; in research and development, it is used as a flexible scaffold for ligand design in metal-catalysis and as a starting point for exploratory synthetic routes; these applications are common across chemistry-focused industries and are subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 11.36
    methanol 26.86
    isopropanol 10.1
    water 0.76
    ethyl acetate 16.89
    n-propanol 10.8
    acetone 51.91
    n-butanol 9.52
    acetonitrile 27.39
    DMF 150.72
    toluene 6.91
    isobutanol 8.27
    1,4-dioxane 61.54
    methyl acetate 26.56
    THF 85.13
    2-butanone 26.7
    n-pentanol 7.98
    sec-butanol 6.37
    n-hexane 0.13
    ethylene glycol 16.04
    NMP 66.83
    cyclohexane 0.39
    DMSO 220.53
    n-butyl acetate 17.25
    n-octanol 11.43
    chloroform 19.13
    n-propyl acetate 13.85
    acetic acid 23.76
    dichloromethane 45.69
    cyclohexanone 42.3
    propylene glycol 6.7
    isopropyl acetate 10.83
    DMAc 87.75
    2-ethoxyethanol 32.75
    isopentanol 11.04
    n-heptane 0.96
    ethyl formate 29.71
    1,2-dichloroethane 31.94
    n-hexanol 14.08
    2-methoxyethanol 66.15
    isobutyl acetate 8.62
    tetrachloromethane 4.14
    n-pentyl acetate 16.18
    transcutol 68.87
    n-heptanol 13.14
    ethylbenzene 4.6
    MIBK 13.36
    2-propoxyethanol 42.89
    tert-butanol 20.52
    MTBE 8.02
    2-butoxyethanol 29.8
    propionic acid 13.17
    o-xylene 8.02
    formic acid 25.12
    diethyl ether 6.49
    m-xylene 8.24
    p-xylene 7.41
    chlorobenzene 14.27
    dimethyl carbonate 18.28
    n-octane 0.75
    formamide 56.87
    cyclopentanone 73.9
    2-pentanone 18.36
    anisole 17.14
    cyclopentyl methyl ether 17.14
    gamma-butyrolactone 88.63
    1-methoxy-2-propanol 34.63
    pyridine 37.78
    3-pentanone 13.74
    furfural 90.69
    n-dodecane 0.98
    diethylene glycol 54.78
    diisopropyl ether 2.95
    tert-amyl alcohol 10.9
    acetylacetone 36.61
    n-hexadecane 1.14
    acetophenone 22.18
    methyl propionate 18.77
    isopentyl acetate 17.01
    trichloroethylene 54.18
    n-nonanol 12.03
    cyclohexanol 8.24
    benzyl alcohol 17.27
    2-ethylhexanol 10.85
    isooctanol 11.18
    dipropyl ether 9.69
    1,2-dichlorobenzene 17.78
    ethyl lactate 12.79
    propylene carbonate 32.78
    n-methylformamide 60.7
    2-pentanol 4.79
    n-pentane 0.18
    1-propoxy-2-propanol 25.23
    1-methoxy-2-propyl acetate 26.17
    2-(2-methoxypropoxy) propanol 29.58
    mesitylene 5.74
    ε-caprolactone 33.45
    p-cymene 8.32
    epichlorohydrin 99.82
    1,1,1-trichloroethane 18.2
    2-aminoethanol 16.0
    morpholine-4-carbaldehyde 95.4
    sulfolane 108.86
    2,2,4-trimethylpentane 0.36
    2-methyltetrahydrofuran 26.57
    n-hexyl acetate 19.62
    isooctane 0.42
    2-(2-butoxyethoxy)ethanol 38.34
    sec-butyl acetate 7.96
    tert-butyl acetate 15.66
    decalin 0.67
    glycerin 23.67
    diglyme 76.74
    acrylic acid 16.7
    isopropyl myristate 10.52
    n-butyric acid 17.74
    acetyl acetate 16.12
    di(2-ethylhexyl) phthalate 14.23
    ethyl propionate 12.1
    nitromethane 93.97
    1,2-diethoxyethane 24.84
    benzonitrile 27.5
    trioctyl phosphate 11.05
    1-bromopropane 5.96
    gamma-valerolactone 100.52
    n-decanol 10.07
    triethyl phosphate 12.78
    4-methyl-2-pentanol 5.46
    propionitrile 16.98
    vinylene carbonate 40.08
    1,1,2-trichlorotrifluoroethane 48.91
    DMS 21.49
    cumene 4.76
    2-octanol 8.38
    2-hexanone 14.57
    octyl acetate 13.87
    limonene 9.03
    1,2-dimethoxyethane 65.29
    ethyl orthosilicate 11.74
    tributyl phosphate 11.38
    diacetone alcohol 28.5
    N,N-dimethylaniline 14.36
    acrylonitrile 34.44
    aniline 13.09
    1,3-propanediol 24.7
    bromobenzene 12.92
    dibromomethane 16.06
    1,1,2,2-tetrachloroethane 32.07
    2-methyl-cyclohexyl acetate 15.55
    tetrabutyl urea 18.49
    diisobutyl methanol 8.47
    2-phenylethanol 22.03
    styrene 4.73
    dioctyl adipate 16.12
    dimethyl sulfate 40.97
    ethyl butyrate 15.53
    methyl lactate 18.28
    butyl lactate 15.55
    diethyl carbonate 13.91
    propanediol butyl ether 21.86
    triethyl orthoformate 13.92
    p-tert-butyltoluene 8.04
    methyl 4-tert-butylbenzoate 27.44
    morpholine 46.51
    tert-butylamine 8.06
    n-dodecanol 8.17
    dimethoxymethane 68.36
    ethylene carbonate 30.9
    cyrene 34.49
    2-ethoxyethyl acetate 27.44
    2-ethylhexyl acetate 12.9
    1,2,4-trichlorobenzene 21.33
    4-methylpyridine 29.9
    dibutyl ether 9.76
    2,6-dimethyl-4-heptanol 8.47
    DEF 26.03
    dimethyl isosorbide 57.17
    tetrachloroethylene 20.93
    eugenol 28.59
    triacetin 24.45
    span 80 22.69
    1,4-butanediol 10.96
    1,1-dichloroethane 15.93
    2-methyl-1-pentanol 8.23
    methyl formate 69.86
    2-methyl-1-butanol 7.83
    n-decane 1.36
    butyronitrile 15.71
    3,7-dimethyl-1-octanol 11.21
    1-chlorooctane 6.31
    1-chlorotetradecane 3.33
    n-nonane 1.05
    undecane 1.17
    tert-butylcyclohexane 0.7
    cyclooctane 0.34
    cyclopentanol 13.68
    tetrahydropyran 19.1
    tert-amyl methyl ether 6.67
    2,5,8-trioxanonane 58.57
    1-hexene 0.8
    2-isopropoxyethanol 21.64
    2,2,2-trifluoroethanol 19.21
    methyl butyrate 17.42

    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