Hydroxytanshinone IIA

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  • Identifiers

    CAS number
    18887-18-8

    Molecular formula
    C19H18O4

    SMILES
    CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3C(CCC4(C)C)O

    Safety labels

  • Odor profile

    Fragrance
    Sweet 57.76%
    Powdery 42.45%
    Musk 40.11%
    Dry 32.54%
    Phenolic 32.48%
    Woody 27.98%
    Vanilla 25.1%
    Tobacco 24.68%
    Creamy 23.9%
    Floral 23.34%

     

    Flavor
    Bitter 93.32%
    Cedarleaf 19.86%
    Lovage 19.5%
    Parsley 19.05%
    Ripe apricot 18.64%
    Red fruit 18.63%
    Very strong 18.38%
    Sweet-like 18.33%
    Indole 18.25%
    Bland 18.1%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    6.46 (neutral)

    Molecular weight
    310.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    730°C

    Melting point expt.

    • 187 °C

    Flash point

    • 223.09 ˚C est.

  • Synonyms

    • Hydroxytanshinone IIA
    • 18887-18-8
    • DTXSID201314884
    • RefChem:1087100
    • DTXCID201744807
    • Hydroxytanshinone
    • 9-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
    • 9-Hydroxy-1,6,6-trimethyl-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione
    • orb1682400
    • SCHEMBL29539317
    • CHEBI:174236
    • GLXC-16920
    • HY-N7177
    • AKOS040761854
    • FS-6988
    • DA-64333
    • CS-0103801
    • 1-Hydroxy-14,16-epoxy-20-nor-5(10),6,8,13,15-abietapentaene-11,12-dione
    • 9-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzouran-10,11-dione
    • 3-hydroxy-6,6,14-trimethyl-12-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,7,9,11(15),13-pentaene-16,17-dione
    • 18887-18-8

  • Applications

    Hydroxytanshinone IIA (CAS 18887-18-8) is a specialized natural product primarily used in pharmaceutical/medicinal chemistry contexts. In industry, it is commonly used as an intermediate or building block for semi-synthetic derivatization of the tanshinone core to explore structure-activity relationships. It also serves as an analytical reference compound for quality control and analytical characterization of related natural products (e.g., HPLC). In research settings, it is studied for potential biological activities and used as a probe in biochemical assays, supporting SAR-driven drug discovery programs. More generally, it may function as a starting material for the synthesis of tanshinone derivatives in drug discovery pipelines. Handling and purity requirements depend on local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.62
    methanol 3.43
    isopropanol 2.45
    water 0.0
    ethyl acetate 17.4
    n-propanol 4.18
    acetone 13.74
    n-butanol 4.56
    acetonitrile 5.25
    DMF 84.3
    toluene 15.58
    isobutanol 3.63
    1,4-dioxane 25.93
    methyl acetate 19.84
    THF 66.5
    2-butanone 25.04
    n-pentanol 2.72
    sec-butanol 2.67
    n-hexane 0.12
    ethylene glycol 2.13
    NMP 117.51
    cyclohexane 0.35
    DMSO 28.46
    n-butyl acetate 17.82
    n-octanol 2.06
    chloroform 58.37
    n-propyl acetate 12.74
    acetic acid 10.39
    dichloromethane 53.59
    cyclohexanone 46.23
    propylene glycol 2.28
    isopropyl acetate 15.9
    DMAc 108.88
    2-ethoxyethanol 12.44
    isopentanol 6.11
    n-heptane 0.12
    ethyl formate 8.3
    1,2-dichloroethane 36.44
    n-hexanol 5.27
    2-methoxyethanol 27.65
    isobutyl acetate 11.96
    tetrachloromethane 3.28
    n-pentyl acetate 14.9
    transcutol 44.81
    n-heptanol 3.98
    ethylbenzene 5.51
    MIBK 17.02
    2-propoxyethanol 32.78
    tert-butanol 4.3
    MTBE 6.1
    2-butoxyethanol 17.89
    propionic acid 8.43
    o-xylene 7.47
    formic acid 4.88
    diethyl ether 6.0
    m-xylene 9.49
    p-xylene 7.78
    chlorobenzene 21.85
    dimethyl carbonate 24.86
    n-octane 0.09
    formamide 10.02
    cyclopentanone 75.52
    2-pentanone 19.13
    anisole 18.49
    cyclopentyl methyl ether 23.53
    gamma-butyrolactone 73.83
    1-methoxy-2-propanol 23.43
    pyridine 54.75
    3-pentanone 17.3
    furfural 66.17
    n-dodecane 0.1
    diethylene glycol 23.82
    diisopropyl ether 2.3
    tert-amyl alcohol 4.45
    acetylacetone 30.97
    n-hexadecane 0.13
    acetophenone 25.78
    methyl propionate 25.51
    isopentyl acetate 22.5
    trichloroethylene 109.02
    n-nonanol 2.69
    cyclohexanol 6.13
    benzyl alcohol 16.37
    2-ethylhexanol 4.75
    isooctanol 4.17
    dipropyl ether 4.48
    1,2-dichlorobenzene 22.39
    ethyl lactate 10.74
    propylene carbonate 32.47
    n-methylformamide 21.86
    2-pentanol 2.67
    n-pentane 0.12
    1-propoxy-2-propanol 18.86
    1-methoxy-2-propyl acetate 39.46
    2-(2-methoxypropoxy) propanol 21.66
    mesitylene 4.59
    ε-caprolactone 42.49
    p-cymene 4.86
    epichlorohydrin 104.16
    1,1,1-trichloroethane 23.8
    2-aminoethanol 4.09
    morpholine-4-carbaldehyde 101.99
    sulfolane 90.23
    2,2,4-trimethylpentane 0.21
    2-methyltetrahydrofuran 28.64
    n-hexyl acetate 14.09
    isooctane 0.18
    2-(2-butoxyethoxy)ethanol 21.93
    sec-butyl acetate 11.96
    tert-butyl acetate 22.21
    decalin 0.44
    glycerin 8.61
    diglyme 48.99
    acrylic acid 12.23
    isopropyl myristate 5.95
    n-butyric acid 13.58
    acetyl acetate 13.87
    di(2-ethylhexyl) phthalate 10.77
    ethyl propionate 14.65
    nitromethane 33.45
    1,2-diethoxyethane 13.14
    benzonitrile 19.83
    trioctyl phosphate 6.12
    1-bromopropane 9.4
    gamma-valerolactone 101.9
    n-decanol 1.94
    triethyl phosphate 10.71
    4-methyl-2-pentanol 3.43
    propionitrile 9.15
    vinylene carbonate 34.33
    1,1,2-trichlorotrifluoroethane 64.44
    DMS 30.85
    cumene 3.83
    2-octanol 2.28
    2-hexanone 12.81
    octyl acetate 7.42
    limonene 5.32
    1,2-dimethoxyethane 28.62
    ethyl orthosilicate 9.48
    tributyl phosphate 7.28
    diacetone alcohol 28.12
    N,N-dimethylaniline 13.63
    acrylonitrile 19.49
    aniline 21.08
    1,3-propanediol 8.0
    bromobenzene 22.62
    dibromomethane 22.49
    1,1,2,2-tetrachloroethane 64.49
    2-methyl-cyclohexyl acetate 16.9
    tetrabutyl urea 12.09
    diisobutyl methanol 3.53
    2-phenylethanol 22.87
    styrene 6.98
    dioctyl adipate 10.97
    dimethyl sulfate 50.59
    ethyl butyrate 12.53
    methyl lactate 20.59
    butyl lactate 14.31
    diethyl carbonate 10.19
    propanediol butyl ether 11.31
    triethyl orthoformate 11.1
    p-tert-butyltoluene 4.7
    methyl 4-tert-butylbenzoate 24.82
    morpholine 35.27
    tert-butylamine 1.88
    n-dodecanol 1.42
    dimethoxymethane 42.68
    ethylene carbonate 23.56
    cyrene 32.96
    2-ethoxyethyl acetate 27.84
    2-ethylhexyl acetate 17.59
    1,2,4-trichlorobenzene 32.99
    4-methylpyridine 50.91
    dibutyl ether 2.94
    2,6-dimethyl-4-heptanol 3.53
    DEF 30.93
    dimethyl isosorbide 53.32
    tetrachloroethylene 35.73
    eugenol 25.21
    triacetin 21.14
    span 80 14.3
    1,4-butanediol 2.43
    1,1-dichloroethane 22.11
    2-methyl-1-pentanol 4.47
    methyl formate 18.61
    2-methyl-1-butanol 5.17
    n-decane 0.16
    butyronitrile 7.34
    3,7-dimethyl-1-octanol 3.8
    1-chlorooctane 1.5
    1-chlorotetradecane 0.7
    n-nonane 0.11
    undecane 0.12
    tert-butylcyclohexane 0.38
    cyclooctane 0.14
    cyclopentanol 8.13
    tetrahydropyran 19.59
    tert-amyl methyl ether 6.91
    2,5,8-trioxanonane 32.08
    1-hexene 0.95
    2-isopropoxyethanol 11.07
    2,2,2-trifluoroethanol 6.43
    methyl butyrate 17.55

    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