3,4-Dimethoxy-6-(2-phenylethyl)-1,2-benzenediol

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  • Identifiers

    CAS number
    39354-56-8

    Molecular formula
    C16H18O4

    SMILES
    COC1=C(C(=C(C(=C1)CCC2=CC=CC=C2)O)O)OC

    Safety labels

  • Odor profile

    Fragrance
    Spicy 61.61%
    Phenolic 60.11%
    Smoky 44.22%
    Balsamic 39.82%
    Burnt 39.24%
    Vanilla 33.35%
    Woody 31.86%
    Odorless 26.9%
    Clove 26.7%
    Medicinal 25.58%

     

    Flavor
    Bitter 46.59%
    Phenolic 43.87%
    Spice 39.9%
    Spicy 37.39%
    Woody 35.42%
    Smoky 34.36%
    Clove 32.93%
    Medicinal 30.09%
    Vanilla 27.15%
    Bacon 27.06%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    10.21 (weak base)

    Molecular weight
    274.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    475°C

    Flash point

    • 175.34 ˚C est.

  • Synonyms

    • 39354-56-8
    • DTXSID901243929
    • 3,4-Dimethoxy-6-(2-phenylethyl)-1,2-benzenediol
    • RefChem:1065774
    • DTXCID801674797
    • BATATASIN II
    • 3,4-dimethoxy-6-phenethylbenzene-1,2-diol
    • 3,4-DIMETHOXY-6-(2-PHENYLETHYL)BENZENE-1,2-DIOL
    • CHEBI:174619
    • PBA35456
    • 2,3-dihydroxy-4,5-dimethoxybibenzyl
    • 1-(2,3-Dihydroxy-4,5-dimethoxyphenyl)-2-phenylethane
    • 39354-56-8

  • Applications

    3,4-Dimethoxy-6-(2-phenylethyl)-1,2-benzenediol (CAS 39354-56-8) is a catechol derivative bearing two methoxy groups and a phenylethyl substituent, commonly pursued as a synthetic intermediate in chemical manufacturing; in practice it is evaluated as a fragrance component or fragrance precursor for cosmetics and personal care products, and it may also act as an antioxidant/stabilizer for plastics and coatings; additional uses may include serving as a starting point for organic electronic materials or dye systems in inks and paints, and as a precursor in early-stage pharmaceutical synthesis, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 72.02
    methanol 76.94
    isopropanol 33.34
    water 0.05
    ethyl acetate 177.76
    n-propanol 55.73
    acetone 201.58
    n-butanol 33.16
    acetonitrile 77.31
    DMF 183.63
    toluene 22.53
    isobutanol 25.13
    1,4-dioxane 221.6
    methyl acetate 152.48
    THF 421.75
    2-butanone 128.03
    n-pentanol 25.03
    sec-butanol 29.41
    n-hexane 1.16
    ethylene glycol 31.66
    NMP 69.04
    cyclohexane 4.63
    DMSO 596.74
    n-butyl acetate 46.39
    n-octanol 15.85
    chloroform 171.75
    n-propyl acetate 63.72
    acetic acid 145.83
    dichloromethane 252.46
    cyclohexanone 138.25
    propylene glycol 25.35
    isopropyl acetate 70.75
    DMAc 129.81
    2-ethoxyethanol 124.2
    isopentanol 27.45
    n-heptane 2.29
    ethyl formate 81.38
    1,2-dichloroethane 246.03
    n-hexanol 29.77
    2-methoxyethanol 235.18
    isobutyl acetate 31.87
    tetrachloromethane 17.31
    n-pentyl acetate 39.02
    transcutol 196.17
    n-heptanol 22.22
    ethylbenzene 13.63
    MIBK 54.04
    2-propoxyethanol 91.12
    tert-butanol 68.58
    MTBE 54.12
    2-butoxyethanol 62.8
    propionic acid 71.25
    o-xylene 16.43
    formic acid 59.11
    diethyl ether 78.51
    m-xylene 15.23
    p-xylene 15.3
    chlorobenzene 42.89
    dimethyl carbonate 89.49
    n-octane 1.88
    formamide 192.67
    cyclopentanone 241.65
    2-pentanone 98.6
    anisole 44.11
    cyclopentyl methyl ether 73.63
    gamma-butyrolactone 320.42
    1-methoxy-2-propanol 110.03
    pyridine 137.15
    3-pentanone 78.19
    furfural 191.41
    n-dodecane 1.73
    diethylene glycol 98.38
    diisopropyl ether 14.7
    tert-amyl alcohol 45.55
    acetylacetone 197.44
    n-hexadecane 2.0
    acetophenone 56.63
    methyl propionate 135.52
    isopentyl acetate 43.95
    trichloroethylene 346.15
    n-nonanol 17.14
    cyclohexanol 34.67
    benzyl alcohol 39.42
    2-ethylhexanol 18.95
    isooctanol 19.57
    dipropyl ether 25.9
    1,2-dichlorobenzene 47.69
    ethyl lactate 34.99
    propylene carbonate 105.38
    n-methylformamide 131.87
    2-pentanol 19.55
    n-pentane 1.29
    1-propoxy-2-propanol 53.12
    1-methoxy-2-propyl acetate 74.83
    2-(2-methoxypropoxy) propanol 46.97
    mesitylene 10.29
    ε-caprolactone 113.97
    p-cymene 11.97
    epichlorohydrin 426.93
    1,1,1-trichloroethane 103.54
    2-aminoethanol 52.22
    morpholine-4-carbaldehyde 120.56
    sulfolane 313.01
    2,2,4-trimethylpentane 1.77
    2-methyltetrahydrofuran 129.66
    n-hexyl acetate 41.73
    isooctane 1.37
    2-(2-butoxyethoxy)ethanol 71.93
    sec-butyl acetate 34.11
    tert-butyl acetate 82.01
    decalin 2.82
    glycerin 58.02
    diglyme 178.97
    acrylic acid 78.6
    isopropyl myristate 17.73
    n-butyric acid 88.53
    acetyl acetate 107.28
    di(2-ethylhexyl) phthalate 18.1
    ethyl propionate 56.24
    nitromethane 397.86
    1,2-diethoxyethane 67.67
    benzonitrile 42.29
    trioctyl phosphate 14.82
    1-bromopropane 50.63
    gamma-valerolactone 264.51
    n-decanol 13.58
    triethyl phosphate 26.52
    4-methyl-2-pentanol 14.71
    propionitrile 58.28
    vinylene carbonate 104.9
    1,1,2-trichlorotrifluoroethane 213.88
    DMS 58.13
    cumene 10.2
    2-octanol 13.81
    2-hexanone 51.87
    octyl acetate 22.56
    limonene 16.41
    1,2-dimethoxyethane 175.97
    ethyl orthosilicate 24.5
    tributyl phosphate 17.55
    diacetone alcohol 95.79
    N,N-dimethylaniline 25.19
    acrylonitrile 101.54
    aniline 37.13
    1,3-propanediol 89.01
    bromobenzene 41.53
    dibromomethane 125.47
    1,1,2,2-tetrachloroethane 222.88
    2-methyl-cyclohexyl acetate 34.69
    tetrabutyl urea 23.85
    diisobutyl methanol 14.08
    2-phenylethanol 42.76
    styrene 16.94
    dioctyl adipate 30.03
    dimethyl sulfate 137.97
    ethyl butyrate 40.51
    methyl lactate 59.57
    butyl lactate 29.26
    diethyl carbonate 34.98
    propanediol butyl ether 38.16
    triethyl orthoformate 31.69
    p-tert-butyltoluene 12.0
    methyl 4-tert-butylbenzoate 49.74
    morpholine 222.8
    tert-butylamine 24.99
    n-dodecanol 10.63
    dimethoxymethane 218.4
    ethylene carbonate 90.21
    cyrene 58.48
    2-ethoxyethyl acetate 73.83
    2-ethylhexyl acetate 30.76
    1,2,4-trichlorobenzene 55.03
    4-methylpyridine 61.5
    dibutyl ether 21.91
    2,6-dimethyl-4-heptanol 14.08
    DEF 81.8
    dimethyl isosorbide 96.07
    tetrachloroethylene 140.79
    eugenol 49.82
    triacetin 53.14
    span 80 34.94
    1,4-butanediol 25.72
    1,1-dichloroethane 105.19
    2-methyl-1-pentanol 23.54
    methyl formate 128.68
    2-methyl-1-butanol 23.31
    n-decane 2.76
    butyronitrile 40.84
    3,7-dimethyl-1-octanol 16.1
    1-chlorooctane 12.67
    1-chlorotetradecane 5.62
    n-nonane 2.4
    undecane 2.13
    tert-butylcyclohexane 2.41
    cyclooctane 1.86
    cyclopentanol 43.43
    tetrahydropyran 134.86
    tert-amyl methyl ether 37.48
    2,5,8-trioxanonane 105.9
    1-hexene 6.14
    2-isopropoxyethanol 66.78
    2,2,2-trifluoroethanol 64.5
    methyl butyrate 68.96

    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