6-Hydroxy-2,4,7-trimethoxyphenanthrene

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  • Identifiers

    CAS number
    51415-00-0

    Molecular formula
    C17H16O4

    SMILES
    COC1=CC(=C2C(=C1)C=CC3=CC(=C(C=C32)O)OC)OC

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 59.92%
    Sweet 59.23%
    Spicy 54.79%
    Vanilla 54.4%
    Floral 48.55%
    Powdery 46.78%
    Fruity 42.29%
    Balsamic 41.77%
    Woody 41.0%
    Smoky 39.55%

     

    Flavor
    Bitter 86.01%
    Eugenol 22.13%
    Parsley 21.93%
    Bland 20.12%
    Flat 19.98%
    Cedarleaf 19.95%
    Very strong 19.88%
    Allspice 19.7%
    Indole 19.64%
    Lovage 19.5%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.0

    pKa est.
    7.77 (neutral)

    Molecular weight
    284.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    512°C

    Melting point expt.

    • 148.5 - 149.6 °C

    Flash point

    • 209.14 ˚C est.

  • Synonyms

    • 6-hydroxy-2,4,7-trimethoxyphenanthrene
    • RefChem:913952
    • Batatasin I
    • 51415-00-0
    • 2,5,7-trimethoxyphenanthren-3-ol
    • 3-Phenanthrenol, 2,5,7-trimethoxy-
    • 2,5,7-Trimethoxy-3-phenanthrenol
    • Batatasin I
    • 26K4DP7BUA
    • Batatasin I (12)
    • UNII-26K4DP7BUA
    • CHEBI:2996
    • orb1684064
    • CHEMBL5286812
    • SCHEMBL29833541
    • DTXSID00199403
    • BDBM246494
    • HY-N0940
    • AKOS028111423
    • 3-Hydroxy-2,5,7-trimethoxyphenanthrene
    • DB-226838
    • CS-0015471
    • G15883
    • Q27105919
    • 51415-00-0

  • Applications

    6-Hydroxy-2,4,7-trimethoxyphenanthrene (CAS 51415-00-0) is a polyphenolic phenanthrene derivative primarily used as an intermediate in organic synthesis and materials research. In industrial manufacturing, it may serve as a building block for pharmaceutical lead compounds and agrochemical intermediates, and as a specialty dye or pigment precursor for coatings and inks. The compound is also evaluated as a precursor for organic electronics materials and small-molecule semiconductors, as well as a functional additive in polymer formulations. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 13.99
    methanol 10.17
    isopropanol 6.91
    water 0.03
    ethyl acetate 30.55
    n-propanol 11.67
    acetone 30.74
    n-butanol 7.95
    acetonitrile 16.31
    DMF 53.35
    toluene 4.96
    isobutanol 7.01
    1,4-dioxane 67.26
    methyl acetate 34.45
    THF 97.19
    2-butanone 25.87
    n-pentanol 9.22
    sec-butanol 6.35
    n-hexane 0.75
    ethylene glycol 9.77
    NMP 35.93
    cyclohexane 1.62
    DMSO 113.05
    n-butyl acetate 22.17
    n-octanol 7.49
    chloroform 65.89
    n-propyl acetate 32.9
    acetic acid 31.43
    dichloromethane 79.18
    cyclohexanone 36.85
    propylene glycol 5.16
    isopropyl acetate 18.94
    DMAc 64.4
    2-ethoxyethanol 44.61
    isopentanol 7.91
    n-heptane 1.4
    ethyl formate 22.64
    1,2-dichloroethane 60.0
    n-hexanol 11.68
    2-methoxyethanol 54.29
    isobutyl acetate 21.24
    tetrachloromethane 8.3
    n-pentyl acetate 19.5
    transcutol 61.84
    n-heptanol 9.46
    ethylbenzene 7.36
    MIBK 14.78
    2-propoxyethanol 44.82
    tert-butanol 13.16
    MTBE 10.27
    2-butoxyethanol 26.2
    propionic acid 18.7
    o-xylene 5.82
    formic acid 14.02
    diethyl ether 16.95
    m-xylene 4.46
    p-xylene 9.75
    chlorobenzene 12.06
    dimethyl carbonate 26.35
    n-octane 1.15
    formamide 34.52
    cyclopentanone 49.9
    2-pentanone 17.65
    anisole 23.33
    cyclopentyl methyl ether 22.43
    gamma-butyrolactone 70.66
    1-methoxy-2-propanol 28.38
    pyridine 39.82
    3-pentanone 17.03
    furfural 61.18
    n-dodecane 1.07
    diethylene glycol 46.78
    diisopropyl ether 5.13
    tert-amyl alcohol 9.53
    acetylacetone 35.46
    n-hexadecane 1.23
    acetophenone 27.29
    methyl propionate 26.82
    isopentyl acetate 22.54
    trichloroethylene 89.23
    n-nonanol 8.62
    cyclohexanol 9.94
    benzyl alcohol 18.69
    2-ethylhexanol 9.9
    isooctanol 8.88
    dipropyl ether 14.42
    1,2-dichlorobenzene 17.51
    ethyl lactate 17.2
    propylene carbonate 33.6
    n-methylformamide 27.68
    2-pentanol 4.59
    n-pentane 0.51
    1-propoxy-2-propanol 23.22
    1-methoxy-2-propyl acetate 32.51
    2-(2-methoxypropoxy) propanol 24.68
    mesitylene 3.73
    ε-caprolactone 38.03
    p-cymene 7.77
    epichlorohydrin 90.54
    1,1,1-trichloroethane 28.64
    2-aminoethanol 12.16
    morpholine-4-carbaldehyde 63.69
    sulfolane 71.09
    2,2,4-trimethylpentane 0.64
    2-methyltetrahydrofuran 34.43
    n-hexyl acetate 18.54
    isooctane 0.46
    2-(2-butoxyethoxy)ethanol 29.09
    sec-butyl acetate 18.61
    tert-butyl acetate 21.88
    decalin 1.7
    glycerin 16.69
    diglyme 66.61
    acrylic acid 21.58
    isopropyl myristate 9.7
    n-butyric acid 18.83
    acetyl acetate 26.46
    di(2-ethylhexyl) phthalate 11.31
    ethyl propionate 25.71
    nitromethane 70.76
    1,2-diethoxyethane 29.3
    benzonitrile 19.08
    trioctyl phosphate 8.62
    1-bromopropane 15.52
    gamma-valerolactone 73.43
    n-decanol 7.02
    triethyl phosphate 19.17
    4-methyl-2-pentanol 4.65
    propionitrile 16.05
    vinylene carbonate 33.92
    1,1,2-trichlorotrifluoroethane 72.21
    DMS 30.47
    cumene 6.85
    2-octanol 6.26
    2-hexanone 24.41
    octyl acetate 11.59
    limonene 8.69
    1,2-dimethoxyethane 74.38
    ethyl orthosilicate 18.08
    tributyl phosphate 10.45
    diacetone alcohol 24.46
    N,N-dimethylaniline 17.8
    acrylonitrile 24.51
    aniline 11.31
    1,3-propanediol 18.89
    bromobenzene 11.8
    dibromomethane 41.86
    1,1,2,2-tetrachloroethane 60.25
    2-methyl-cyclohexyl acetate 23.48
    tetrabutyl urea 14.89
    diisobutyl methanol 7.38
    2-phenylethanol 22.4
    styrene 8.02
    dioctyl adipate 16.88
    dimethyl sulfate 45.86
    ethyl butyrate 23.69
    methyl lactate 17.69
    butyl lactate 14.68
    diethyl carbonate 22.75
    propanediol butyl ether 14.49
    triethyl orthoformate 21.25
    p-tert-butyltoluene 6.59
    methyl 4-tert-butylbenzoate 24.95
    morpholine 60.64
    tert-butylamine 6.24
    n-dodecanol 5.75
    dimethoxymethane 58.98
    ethylene carbonate 29.85
    cyrene 31.87
    2-ethoxyethyl acetate 35.27
    2-ethylhexyl acetate 18.66
    1,2,4-trichlorobenzene 21.3
    4-methylpyridine 22.39
    dibutyl ether 11.2
    2,6-dimethyl-4-heptanol 7.38
    DEF 27.29
    dimethyl isosorbide 48.93
    tetrachloroethylene 47.04
    eugenol 26.71
    triacetin 27.58
    span 80 16.92
    1,4-butanediol 8.59
    1,1-dichloroethane 23.93
    2-methyl-1-pentanol 9.81
    methyl formate 28.42
    2-methyl-1-butanol 6.82
    n-decane 1.78
    butyronitrile 11.93
    3,7-dimethyl-1-octanol 7.78
    1-chlorooctane 6.73
    1-chlorotetradecane 3.37
    n-nonane 1.48
    undecane 1.34
    tert-butylcyclohexane 1.39
    cyclooctane 0.75
    cyclopentanol 11.98
    tetrahydropyran 30.54
    tert-amyl methyl ether 8.85
    2,5,8-trioxanonane 48.56
    1-hexene 3.83
    2-isopropoxyethanol 29.44
    2,2,2-trifluoroethanol 20.04
    methyl butyrate 30.32

    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