Methyl Tanshinonate

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  • Identifiers

    CAS number
    18887-19-9

    Molecular formula
    C20H18O5

    SMILES
    CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC[C@]4(C)C(=O)OC

    Safety labels

  • Odor profile

    Fragrance
    Sweet 42.01%
    Fruity 41.94%
    Floral 33.25%
    Powdery 33.19%
    Grape 28.19%
    Musk 27.57%
    Dry 26.23%
    Neroli 25.91%
    Caramellic 25.48%
    Creamy 23.78%

     

    Flavor
    Bitter 92.61%
    Odorless 21.69%
    Bland 20.46%
    Lovage 19.7%
    Cedarleaf 19.52%
    Parsley 19.16%
    Sweet-like 18.85%
    Ripe apricot 18.7%
    Red fruit 18.66%
    Nitrile 18.53%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    5.24 (weak acid)

    Molecular weight
    338.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    617°C

    Flash point

    • 249.2 ˚C est.

  • Synonyms

    • Methyl tanshinonate
    • 18887-19-9
    • 59MG2UDU6P
    • DTXSID601315741
    • methyl (6S)-1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho(1,2-g)(1)benzofuran-6-carboxylate
    • methyl (6S)-1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-carboxylate
    • RefChem:1089645
    • DTXCID901745632
    • CHEMBL2146517
    • (S)-Methyl 1,6-dimethyl-10,11-dioxo-6,7,8,9,10,11-hexahydrophenanthro[1,2-b]furan-6-carboxylate
    • Methyl tanshinate
    • orb1685064
    • SCHEMBL14417730
    • CHEBI:149859
    • BDBM50391431
    • AKOS040760054
    • FS-7016
    • DA-65394
    • HY-126416
    • CS-0103683
    • G88880
    • methyl 1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[5,6-g][1]benzoxole-6-carboxylate
    • Methyl (6S)-1,6-dimethyl-10,11-dioxo-6,7,8,9,10,11-hexahydrophenanthro[1,2-b]furan-6-carboxylate
    • methyl (S)-1,6-dimethyl-10,11-dioxo-6,7,8,9,10,11-hexahydrophenanthro[1,2-b]furan-6-carboxylate
    • Phenanthro[1,2-b]furan-6-carboxylic acid, 6,7,8,9,10,11-hexahydro-1,6-dimethyl-10,11-dioxo-, methyl ester, (6S)-
    • Phenanthro[1,2-b]furan-6-carboxylic acid, 6,7,8,9,10,11-hexahydro-1,6-dimethyl-10,11-dioxo-, methyl ester, (S)-
    • 18887-19-9

  • Applications

    Methyl Tanshinonate (CAS number: 18887-19-9) is primarily used as an intermediate in the synthesis of tanshinone derivatives and related natural-product analogs, and it is commonly evaluated in pharmaceutical research as a scaffold for medicinal chemistry opportunities. It can serve as a starting material for preparative organic synthesis and method development. In cosmetics and personal care, it may be explored as a bioactive ingredient or cosmetic intermediate with potential antioxidant and anti-inflammatory effects. In academic and industrial settings, it is used as a reference material for natural product chemistry studies and for developing analytical methods. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.58
    methanol 0.62
    isopropanol 0.55
    water 0.0
    ethyl acetate 3.3
    n-propanol 0.63
    acetone 4.91
    n-butanol 0.86
    acetonitrile 1.41
    DMF 8.46
    toluene 5.45
    isobutanol 0.69
    1,4-dioxane 8.74
    methyl acetate 3.49
    THF 11.91
    2-butanone 4.99
    n-pentanol 1.04
    sec-butanol 0.49
    n-hexane 0.05
    ethylene glycol 0.26
    NMP 14.04
    cyclohexane 0.13
    DMSO 4.45
    n-butyl acetate 5.01
    n-octanol 0.88
    chloroform 10.45
    n-propyl acetate 3.98
    acetic acid 2.53
    dichloromethane 10.83
    cyclohexanone 13.79
    propylene glycol 0.19
    isopropyl acetate 4.29
    DMAc 14.84
    2-ethoxyethanol 3.46
    isopentanol 1.52
    n-heptane 0.05
    ethyl formate 2.07
    1,2-dichloroethane 8.37
    n-hexanol 1.44
    2-methoxyethanol 4.09
    isobutyl acetate 4.37
    tetrachloromethane 1.14
    n-pentyl acetate 6.33
    transcutol 9.65
    n-heptanol 1.64
    ethylbenzene 2.54
    MIBK 5.57
    2-propoxyethanol 7.95
    tert-butanol 1.3
    MTBE 1.67
    2-butoxyethanol 6.21
    propionic acid 1.17
    o-xylene 3.37
    formic acid 1.08
    diethyl ether 1.38
    m-xylene 3.81
    p-xylene 4.06
    chlorobenzene 7.36
    dimethyl carbonate 4.69
    n-octane 0.06
    formamide 1.96
    cyclopentanone 13.72
    2-pentanone 4.38
    anisole 5.47
    cyclopentyl methyl ether 4.16
    gamma-butyrolactone 11.86
    1-methoxy-2-propanol 3.23
    pyridine 13.55
    3-pentanone 4.15
    furfural 17.35
    n-dodecane 0.09
    diethylene glycol 6.32
    diisopropyl ether 0.82
    tert-amyl alcohol 1.06
    acetylacetone 10.32
    n-hexadecane 0.12
    acetophenone 9.17
    methyl propionate 3.4
    isopentyl acetate 7.74
    trichloroethylene 21.37
    n-nonanol 1.24
    cyclohexanol 1.3
    benzyl alcohol 5.58
    2-ethylhexanol 1.55
    isooctanol 1.92
    dipropyl ether 1.4
    1,2-dichlorobenzene 8.52
    ethyl lactate 2.48
    propylene carbonate 6.58
    n-methylformamide 2.39
    2-pentanol 0.55
    n-pentane 0.04
    1-propoxy-2-propanol 4.44
    1-methoxy-2-propyl acetate 9.23
    2-(2-methoxypropoxy) propanol 7.88
    mesitylene 2.23
    ε-caprolactone 8.78
    p-cymene 2.32
    epichlorohydrin 17.4
    1,1,1-trichloroethane 7.1
    2-aminoethanol 0.43
    morpholine-4-carbaldehyde 16.89
    sulfolane 15.54
    2,2,4-trimethylpentane 0.08
    2-methyltetrahydrofuran 5.0
    n-hexyl acetate 4.86
    isooctane 0.08
    2-(2-butoxyethoxy)ethanol 7.21
    sec-butyl acetate 3.78
    tert-butyl acetate 6.61
    decalin 0.22
    glycerin 0.95
    diglyme 16.31
    acrylic acid 1.92
    isopropyl myristate 3.08
    n-butyric acid 2.55
    acetyl acetate 4.85
    di(2-ethylhexyl) phthalate 5.96
    ethyl propionate 3.52
    nitromethane 7.06
    1,2-diethoxyethane 5.08
    benzonitrile 8.14
    trioctyl phosphate 3.17
    1-bromopropane 2.21
    gamma-valerolactone 23.93
    n-decanol 0.96
    triethyl phosphate 4.03
    4-methyl-2-pentanol 0.97
    propionitrile 2.35
    vinylene carbonate 8.08
    1,1,2-trichlorotrifluoroethane 11.01
    DMS 8.91
    cumene 1.97
    2-octanol 1.07
    2-hexanone 4.89
    octyl acetate 3.27
    limonene 2.1
    1,2-dimethoxyethane 9.56
    ethyl orthosilicate 4.05
    tributyl phosphate 3.46
    diacetone alcohol 7.11
    N,N-dimethylaniline 4.44
    acrylonitrile 4.23
    aniline 4.79
    1,3-propanediol 1.28
    bromobenzene 7.97
    dibromomethane 5.43
    1,1,2,2-tetrachloroethane 12.55
    2-methyl-cyclohexyl acetate 7.01
    tetrabutyl urea 6.11
    diisobutyl methanol 1.48
    2-phenylethanol 8.8
    styrene 2.98
    dioctyl adipate 5.14
    dimethyl sulfate 8.29
    ethyl butyrate 3.95
    methyl lactate 2.43
    butyl lactate 4.64
    diethyl carbonate 3.4
    propanediol butyl ether 2.81
    triethyl orthoformate 4.22
    p-tert-butyltoluene 2.18
    methyl 4-tert-butylbenzoate 11.56
    morpholine 6.48
    tert-butylamine 0.62
    n-dodecanol 0.75
    dimethoxymethane 7.48
    ethylene carbonate 6.34
    cyrene 11.24
    2-ethoxyethyl acetate 10.68
    2-ethylhexyl acetate 5.98
    1,2,4-trichlorobenzene 11.12
    4-methylpyridine 11.26
    dibutyl ether 1.52
    2,6-dimethyl-4-heptanol 1.48
    DEF 5.36
    dimethyl isosorbide 17.71
    tetrachloroethylene 9.91
    eugenol 11.89
    triacetin 7.74
    span 80 5.14
    1,4-butanediol 0.69
    1,1-dichloroethane 4.6
    2-methyl-1-pentanol 1.76
    methyl formate 2.9
    2-methyl-1-butanol 1.05
    n-decane 0.13
    butyronitrile 2.14
    3,7-dimethyl-1-octanol 1.39
    1-chlorooctane 0.82
    1-chlorotetradecane 0.49
    n-nonane 0.08
    undecane 0.11
    tert-butylcyclohexane 0.18
    cyclooctane 0.07
    cyclopentanol 1.23
    tetrahydropyran 4.01
    tert-amyl methyl ether 1.57
    2,5,8-trioxanonane 13.08
    1-hexene 0.38
    2-isopropoxyethanol 3.39
    2,2,2-trifluoroethanol 1.54
    methyl butyrate 4.26

    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