Taraxerone

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  • Identifiers

    CAS number
    514-07-8

    Molecular formula
    C30H48O

    SMILES
    C[C@]12CCC(C[C@H]1[C@@]3(CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4(C3=CC2)C)(C)C)C)C)(C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 89.39%
    Amber 63.43%
    Dry 58.49%
    Cedar 52.17%
    Musk 49.95%
    Vetiver 37.87%
    Sandalwood 36.25%
    Sweet 34.8%
    Tobacco 34.68%
    Spicy 34.54%

     

    Flavor
    Woody 63.19%
    Sweet 54.82%
    Camphor 50.56%
    Dry 46.56%
    Pine 41.72%
    Earthy 36.7%
    Fresh 33.93%
    Balsam 29.99%
    Fir needle 29.46%
    Medical 29.08%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    9.0

    pKa est.
    7.65 (neutral)

    Molecular weight
    424.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    508°C

    Flash point

    • 228.19 ˚C est.

  • Synonyms

    • Taraxerone
    • 514-07-8
    • VC7U2M012Z
    • (4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-2,4a,5,6,8,9,10,12,12a,13,14,14a-dodecahydro-1H-picen-3-one
    • RefChem:50748
    • D-Friedoolean-14-en-3-one
    • CHEMBL519077
    • (4ar,6ar,8ar,12ar,12bs,14ar,14br)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadecahydropicen-3(2h)-one
    • Taraxeron
    • Taraxer-14-en-3-one
    • UNII-VC7U2M012Z
    • DTXSID60965707
    • TARAXER-3-ONE
    • orb1297670
    • SCHEMBL3155249
    • CHEBI:67826
    • WLZ4701
    • .DELTA.14-TARAXEN-3-ONE
    • HY-N1177
    • BDBM50275506
    • AKOS037515402
    • EBC-615982
    • FT65698
    • (4aR,6aR,8aR,12aR,12bS,14aR,14bR)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-one
    • DA-67932
    • MS-27476
    • CS-0016468
    • Q27136302
    • 27-NOROLEAN-14-EN-3-ONE, 13-METHYL-, (13.ALPHA.)-
    • 3(2H)-PICENONE, 1,4,4A,5,6,6A,8,8A,9,10,11,12,12A,12B,13,14,14A,14B-OCTADECAHYDRO-4,4,6A,8A,11,11,12B,14B-OCTAMETHYL-, (4AR,6AR,8AR,12AR,12BS,14AR,14BR)-
    • 3(2H)-PICENONE, 1,4,4A,5,6,6A,8,8A,9,10,11,12,12A,12B,13,14,14A,14B-OCTADECAHYDRO-4,4,6A,8A,11,11,12B,14B-OCTAMETHYL-, (4AR-(4A.ALPHA.,6A.BETA.,8A.BETA.,12A.BETA.,12B.ALPHA.,14A.ALPHA.,14B.BETA.))-
    • 4,4,6a,8a,11,11,12b,14b-Octamethyl-1,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-octadecahydropicen-3(2H)-one
    • 514-07-8

  • Applications

    Taraxerone is a pentacyclic triterpene found in Taraxacum species. In industry, its applications are mainly as (1) an intermediate or building block for the synthesis of triterpenoid derivatives in pharmaceutical and fine chemicals; (2) a reference standard for isolation, structure elucidation and quality control in natural product research; (3) a plant-derived component considered for cosmetics and personal care formulations; (4) a potential bio-based additive or modifier in coatings, inks and polymer formulations; and (5) a research chemical used in academic and industrial R&D focused on structure-activity relationships of pentacyclic terpenes.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 7.18
    methanol 2.72
    isopropanol 7.99
    water 0.01
    ethyl acetate 16.96
    n-propanol 13.14
    acetone 13.71
    n-butanol 16.49
    acetonitrile 5.01
    DMF 29.53
    toluene 44.94
    isobutanol 11.69
    1,4-dioxane 35.71
    methyl acetate 10.78
    THF 64.01
    2-butanone 20.8
    n-pentanol 12.6
    sec-butanol 7.95
    n-hexane 1.89
    ethylene glycol 0.58
    NMP 43.79
    cyclohexane 2.35
    DMSO 6.53
    n-butyl acetate 20.32
    n-octanol 9.3
    chloroform 49.07
    n-propyl acetate 14.78
    acetic acid 5.68
    dichloromethane 27.0
    cyclohexanone 36.5
    propylene glycol 1.74
    isopropyl acetate 20.7
    DMAc 39.8
    2-ethoxyethanol 15.12
    isopentanol 15.84
    n-heptane 1.84
    ethyl formate 5.6
    1,2-dichloroethane 17.41
    n-hexanol 17.88
    2-methoxyethanol 15.77
    isobutyl acetate 17.69
    tetrachloromethane 9.04
    n-pentyl acetate 26.78
    transcutol 50.94
    n-heptanol 15.36
    ethylbenzene 17.96
    MIBK 22.7
    2-propoxyethanol 44.44
    tert-butanol 8.05
    MTBE 14.11
    2-butoxyethanol 34.51
    propionic acid 6.97
    o-xylene 21.84
    formic acid 1.26
    diethyl ether 19.51
    m-xylene 31.97
    p-xylene 18.88
    chlorobenzene 30.75
    dimethyl carbonate 10.43
    n-octane 0.63
    formamide 2.24
    cyclopentanone 40.01
    2-pentanone 23.45
    anisole 35.29
    cyclopentyl methyl ether 35.56
    gamma-butyrolactone 30.58
    1-methoxy-2-propanol 24.88
    pyridine 44.23
    3-pentanone 21.55
    furfural 29.61
    n-dodecane 0.32
    diethylene glycol 12.13
    diisopropyl ether 9.42
    tert-amyl alcohol 7.56
    acetylacetone 26.21
    n-hexadecane 0.41
    acetophenone 28.11
    methyl propionate 18.19
    isopentyl acetate 26.42
    trichloroethylene 44.24
    n-nonanol 11.22
    cyclohexanol 12.84
    benzyl alcohol 21.08
    2-ethylhexanol 12.97
    isooctanol 14.08
    dipropyl ether 20.12
    1,2-dichlorobenzene 28.95
    ethyl lactate 9.17
    propylene carbonate 17.77
    n-methylformamide 7.24
    2-pentanol 11.28
    n-pentane 2.15
    1-propoxy-2-propanol 37.19
    1-methoxy-2-propyl acetate 38.74
    2-(2-methoxypropoxy) propanol 26.53
    mesitylene 16.66
    ε-caprolactone 33.55
    p-cymene 12.94
    epichlorohydrin 37.83
    1,1,1-trichloroethane 22.77
    2-aminoethanol 2.97
    morpholine-4-carbaldehyde 51.97
    sulfolane 28.8
    2,2,4-trimethylpentane 1.48
    2-methyltetrahydrofuran 30.33
    n-hexyl acetate 27.28
    isooctane 1.47
    2-(2-butoxyethoxy)ethanol 33.05
    sec-butyl acetate 15.21
    tert-butyl acetate 25.01
    decalin 2.37
    glycerin 3.11
    diglyme 59.25
    acrylic acid 5.56
    isopropyl myristate 10.82
    n-butyric acid 14.82
    acetyl acetate 13.74
    di(2-ethylhexyl) phthalate 15.25
    ethyl propionate 16.17
    nitromethane 10.35
    1,2-diethoxyethane 23.21
    benzonitrile 20.16
    trioctyl phosphate 9.97
    1-bromopropane 14.65
    gamma-valerolactone 63.92
    n-decanol 6.91
    triethyl phosphate 12.46
    4-methyl-2-pentanol 10.99
    propionitrile 10.92
    vinylene carbonate 18.79
    1,1,2-trichlorotrifluoroethane 21.18
    DMS 18.98
    cumene 12.32
    2-octanol 8.65
    2-hexanone 18.83
    octyl acetate 12.69
    limonene 13.15
    1,2-dimethoxyethane 30.42
    ethyl orthosilicate 14.69
    tributyl phosphate 9.13
    diacetone alcohol 22.63
    N,N-dimethylaniline 27.15
    acrylonitrile 9.87
    aniline 28.32
    1,3-propanediol 7.27
    bromobenzene 36.53
    dibromomethane 19.64
    1,1,2,2-tetrachloroethane 34.12
    2-methyl-cyclohexyl acetate 23.03
    tetrabutyl urea 13.84
    diisobutyl methanol 9.35
    2-phenylethanol 29.78
    styrene 19.06
    dioctyl adipate 17.01
    dimethyl sulfate 13.93
    ethyl butyrate 18.67
    methyl lactate 9.29
    butyl lactate 21.74
    diethyl carbonate 11.48
    propanediol butyl ether 19.57
    triethyl orthoformate 20.96
    p-tert-butyltoluene 13.25
    methyl 4-tert-butylbenzoate 38.62
    morpholine 41.88
    tert-butylamine 6.86
    n-dodecanol 4.19
    dimethoxymethane 31.63
    ethylene carbonate 14.94
    cyrene 28.84
    2-ethoxyethyl acetate 35.58
    2-ethylhexyl acetate 23.04
    1,2,4-trichlorobenzene 38.95
    4-methylpyridine 46.25
    dibutyl ether 10.02
    2,6-dimethyl-4-heptanol 9.35
    DEF 25.78
    dimethyl isosorbide 50.3
    tetrachloroethylene 21.96
    eugenol 36.01
    triacetin 27.69
    span 80 23.35
    1,4-butanediol 3.18
    1,1-dichloroethane 18.17
    2-methyl-1-pentanol 12.52
    methyl formate 4.62
    2-methyl-1-butanol 13.59
    n-decane 0.94
    butyronitrile 12.52
    3,7-dimethyl-1-octanol 9.97
    1-chlorooctane 5.82
    1-chlorotetradecane 1.51
    n-nonane 0.77
    undecane 0.51
    tert-butylcyclohexane 2.35
    cyclooctane 1.32
    cyclopentanol 11.28
    tetrahydropyran 34.98
    tert-amyl methyl ether 12.91
    2,5,8-trioxanonane 35.0
    1-hexene 7.13
    2-isopropoxyethanol 15.56
    2,2,2-trifluoroethanol 3.17
    methyl butyrate 17.18

    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