Miltirone

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  • Identifiers

    CAS number
    27210-57-7

    Molecular formula
    C19H22O2

    SMILES
    CC(C)C1=CC2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O

    Safety labels

  • Odor profile

    Fragrance
    Musk 47.4%
    Fruity 46.61%
    Woody 46.13%
    Sweet 40.04%
    Dry 38.21%
    Powdery 35.66%
    Tobacco 32.21%
    Amber 30.26%
    Spicy 26.9%
    Phenolic 26.56%

     

    Flavor
    Bitter 78.81%
    Lovage 20.31%
    Cedarleaf 20.02%
    Parsley 19.1%
    Red fruit 19.09%
    Ripe apricot 19.0%
    Basil 18.42%
    Nitrile 18.09%
    Heather 17.95%
    Leaves 17.88%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.9

    pKa est.
    6.59 (neutral)

    Molecular weight
    282.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • 100 °C

    Boiling point

    • 421.00 to 422.00 °C. @ 760.00 mm Hg

    Flash point

    • 189.0 ˚C est.

  • Synonyms

    • Miltirone
    • 27210-57-7
    • 8,8-dimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione
    • DTXSID20181683
    • 8,8-dimethyl-2-(propan-2-yl)-3,4,5,6,7,8-hexahydrophenanthrene-3,4-dione
    • 5,6,7,8-tetrahydro-8,8-dimethyl-2-isopropyl-3,4-phenanthrenedione
    • RefChem:925904
    • DTXCID60104174
    • Miltiron
    • 5,6,7,8-Tetrahydro-8,8-dimethyl-2-(1-methylethyl)-3,4-phenanthrenedione
    • MFCD00238644
    • CHEMBL45830
    • Rosmariquinone
    • NSC639662
    • Miltirone; NSC 639662; Rosmariquinone
    • 2-isopropyl-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-3,4-dione
    • NSC 639662
    • 2-Isopropyl-8,8-dimethyl-5,6,7,8-tetrahydro-3,4-phenanthrenedione
    • 3,4-Phenanthrenedione,5,6,7,8-tetrahydro-8,8-dimethyl-2-(1-methylethyl)-
    • orb1297605
    • SCHEMBL13568178
    • SCHEMBL29406826
    • CHEBI:34851
    • HY-N1951
    • BDBM50009219
    • AKOS015909796
    • EBC-515256
    • FM26008
    • NSC-639662
    • AC-34173
    • DA-75547
    • MS-24015
    • NCI60_013161
    • CS-0018262
    • 20-Nor-5,7,9,13-abietatetraene-11,12-dione
    • Q27116297
    • 2-isopropyl-8,8-dimethyl-5,6,7,8-tetrahydrophenanthrene-3,4-dione
    • 5,6,7,8-Tetrahydro-2-isopropyl-8,8-dimethyl-3,4-phenanthraquinone
    • 5,6,7,8-Tetrahydro-2-isopropyl-8,8-dimethyl-3,4-phenanthrene dione
    • 8,8-Dimethyl-2-(propan-2-yl)-5,6,7,8-tetrahydrophenanthrene-3,4-dione
    • 3,4-Phenanthrenedione, 5,6,7,8-tetrahydro-8,8-dimethyl-2-(1-methylethyl)-
    • 5,6,7,8-Tetrahydro-8,8-dimethyl-2-(1-methylethyl)-3,4-phenanthrenedione, 9CI
    • miltirone;2-Isopropyl-8,8-dimethyl-5,6,7,8-tetrahydro-phenanthrene-3,4-dione
    • 27210-57-7

  • Applications

    Miltirone, CAS 27210-57-7, is a natural diterpene identified in Salvia miltiorrhiza and is primarily regarded as a scaffold and precursor for the synthesis of complex diterpene derivatives in chemical and pharmaceutical research; it is often used as an intermediate in synthetic sequences to explore structure-activity relationships and to prepare related compounds; in cosmetics and personal care research, miltirone may be evaluated as a natural-source lead for derivative development or as a basis for formulation studies; in industrial R&D, it can serve as a starting material or building block for the development of materials related to resins and coatings; direct use in consumer products and regulatory acceptance depends on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 75.36
    methanol 48.73
    isopropanol 58.43
    water 0.02
    ethyl acetate 283.82
    n-propanol 107.35
    acetone 229.33
    n-butanol 122.82
    acetonitrile 77.74
    DMF 735.55
    toluene 536.36
    isobutanol 92.57
    1,4-dioxane 340.05
    methyl acetate 246.06
    THF 530.79
    2-butanone 354.31
    n-pentanol 64.55
    sec-butanol 69.39
    n-hexane 9.94
    ethylene glycol 10.89
    NMP 763.36
    cyclohexane 26.12
    DMSO 127.15
    n-butyl acetate 206.18
    n-octanol 22.65
    chloroform 699.71
    n-propyl acetate 135.87
    acetic acid 61.38
    dichloromethane 712.08
    cyclohexanone 603.42
    propylene glycol 20.43
    isopropyl acetate 220.97
    DMAc 625.41
    2-ethoxyethanol 103.79
    isopentanol 127.39
    n-heptane 4.95
    ethyl formate 101.76
    1,2-dichloroethane 667.97
    n-hexanol 105.02
    2-methoxyethanol 211.86
    isobutyl acetate 110.26
    tetrachloromethane 63.44
    n-pentyl acetate 134.11
    transcutol 364.53
    n-heptanol 43.52
    ethylbenzene 130.12
    MIBK 220.8
    2-propoxyethanol 236.1
    tert-butanol 73.14
    MTBE 143.77
    2-butoxyethanol 105.39
    propionic acid 82.82
    o-xylene 209.05
    formic acid 16.42
    diethyl ether 192.06
    m-xylene 278.44
    p-xylene 148.89
    chlorobenzene 432.62
    dimethyl carbonate 171.79
    n-octane 2.65
    formamide 48.15
    cyclopentanone 668.12
    2-pentanone 366.18
    anisole 214.75
    cyclopentyl methyl ether 403.93
    gamma-butyrolactone 535.52
    1-methoxy-2-propanol 203.29
    pyridine 687.0
    3-pentanone 314.08
    furfural 433.61
    n-dodecane 1.71
    diethylene glycol 117.07
    diisopropyl ether 71.11
    tert-amyl alcohol 73.84
    acetylacetone 314.78
    n-hexadecane 2.23
    acetophenone 218.39
    methyl propionate 329.16
    isopentyl acetate 224.47
    trichloroethylene 1285.08
    n-nonanol 25.11
    cyclohexanol 149.46
    benzyl alcohol 163.44
    2-ethylhexanol 66.86
    isooctanol 39.36
    dipropyl ether 70.61
    1,2-dichlorobenzene 346.08
    ethyl lactate 63.97
    propylene carbonate 252.73
    n-methylformamide 190.29
    2-pentanol 81.9
    n-pentane 12.37
    1-propoxy-2-propanol 147.61
    1-methoxy-2-propyl acetate 274.58
    2-(2-methoxypropoxy) propanol 104.88
    mesitylene 121.06
    ε-caprolactone 464.87
    p-cymene 56.45
    epichlorohydrin 820.3
    1,1,1-trichloroethane 409.21
    2-aminoethanol 36.98
    morpholine-4-carbaldehyde 602.41
    sulfolane 468.32
    2,2,4-trimethylpentane 7.76
    2-methyltetrahydrofuran 402.11
    n-hexyl acetate 141.99
    isooctane 7.57
    2-(2-butoxyethoxy)ethanol 138.54
    sec-butyl acetate 128.08
    tert-butyl acetate 236.42
    decalin 15.26
    glycerin 35.29
    diglyme 280.38
    acrylic acid 81.56
    isopropyl myristate 49.28
    n-butyric acid 162.62
    acetyl acetate 149.85
    di(2-ethylhexyl) phthalate 57.49
    ethyl propionate 156.1
    nitromethane 183.94
    1,2-diethoxyethane 169.1
    benzonitrile 228.53
    trioctyl phosphate 36.87
    1-bromopropane 300.6
    gamma-valerolactone 759.78
    n-decanol 18.07
    triethyl phosphate 67.77
    4-methyl-2-pentanol 66.67
    propionitrile 142.95
    vinylene carbonate 256.98
    1,1,2-trichlorotrifluoroethane 295.94
    DMS 221.03
    cumene 68.71
    2-octanol 27.47
    2-hexanone 148.68
    octyl acetate 60.29
    limonene 71.69
    1,2-dimethoxyethane 220.8
    ethyl orthosilicate 66.71
    tributyl phosphate 48.46
    diacetone alcohol 210.89
    N,N-dimethylaniline 137.81
    acrylonitrile 207.25
    aniline 386.5
    1,3-propanediol 79.8
    bromobenzene 503.31
    dibromomethane 454.34
    1,1,2,2-tetrachloroethane 816.83
    2-methyl-cyclohexyl acetate 118.03
    tetrabutyl urea 71.71
    diisobutyl methanol 40.69
    2-phenylethanol 182.87
    styrene 167.79
    dioctyl adipate 74.49
    dimethyl sulfate 224.53
    ethyl butyrate 117.02
    methyl lactate 106.15
    butyl lactate 92.38
    diethyl carbonate 81.15
    propanediol butyl ether 69.33
    triethyl orthoformate 91.35
    p-tert-butyltoluene 58.82
    methyl 4-tert-butylbenzoate 136.53
    morpholine 502.31
    tert-butylamine 48.42
    n-dodecanol 13.41
    dimethoxymethane 431.23
    ethylene carbonate 202.77
    cyrene 143.92
    2-ethoxyethyl acetate 221.57
    2-ethylhexyl acetate 183.39
    1,2,4-trichlorobenzene 409.83
    4-methylpyridine 782.44
    dibutyl ether 44.35
    2,6-dimethyl-4-heptanol 40.69
    DEF 461.65
    dimethyl isosorbide 251.05
    tetrachloroethylene 439.57
    eugenol 128.18
    triacetin 126.48
    span 80 80.51
    1,4-butanediol 23.73
    1,1-dichloroethane 467.02
    2-methyl-1-pentanol 83.46
    methyl formate 128.13
    2-methyl-1-butanol 124.14
    n-decane 2.94
    butyronitrile 146.84
    3,7-dimethyl-1-octanol 40.19
    1-chlorooctane 25.2
    1-chlorotetradecane 10.1
    n-nonane 2.49
    undecane 2.17
    tert-butylcyclohexane 12.17
    cyclooctane 9.43
    cyclopentanol 130.79
    tetrahydropyran 420.49
    tert-amyl methyl ether 130.37
    2,5,8-trioxanonane 172.75
    1-hexene 48.58
    2-isopropoxyethanol 89.1
    2,2,2-trifluoroethanol 33.16
    methyl butyrate 180.3

    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