Artemisitene

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  • Identifiers

    CAS number
    101020-89-7

    Molecular formula
    C15H20O5

    SMILES
    C[C@@H]1CC[C@H]2C(=C)C(=O)O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C

    Safety labels

  • Odor profile

    Fragrance
    Sweet 35.73%
    Spicy 35.46%
    Woody 31.72%
    Mint 29.81%
    Coumarinic 29.0%
    Lactonic 28.5%
    Odorless 28.27%
    Coconut 27.66%
    Nutty 26.27%
    Herbal 25.49%

     

    Flavor
    Bitter 77.8%
    Cedarleaf 22.17%
    Fatty 21.31%
    Naphthalic 20.9%
    Ripe apricot 20.72%
    Red fruit 20.22%
    Cereal 20.19%
    Lovage 20.19%
    Alkaline 19.98%
    Shrimp 19.92%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    6.69 (neutral)

    Molecular weight
    280.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    450°C

    Flash point

    • 144.7 ˚C est.

  • Synonyms

    • Artemisitene
    • 101020-89-7
    • Dehydroqinghaosu
    • 2VXA86C8WY
    • (1R,4S,5R,8S,12S,13R)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
    • (1R,4S,5R,8S,12S,13R)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo(10.3.1.04,13.08,13)hexadecan-10-one
    • RefChem:114260
    • (+)-Artemisitene
    • (1R,4S,5R,8S,12S,13R)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.0?,??.0?,??]hexadecan-10-one
    • Artemisitin
    • (3R,5aS,6R,8aS,12S,12aR)-Octahydro-3,6-dimethyl-9-methylene-3,12-epoxy-12H-pyrano[4,3-j]-1,2-benzodioxepin-10(3H)-one
    • ARTEMISITENE [WHO-IP]
    • CHEMBL526138
    • orb1306465
    • SCHEMBL1842463
    • CHEBI:229058
    • MFCD19443385
    • AKOS040744761
    • EBC-617690
    • DA-61228
    • MS-23976
    • HY-122550
    • CS-0086678
    • H42655
    • (1R,4S,5R,8S,12S,13R)-1,5-dimethyl-9-methylene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
    • (1R,4S,5R,8S,12S,13R)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-one
    • 3,12-EPOXY-12H-PYRANO(4,3-J)-1,2-BENZODIOXEPIN-10(3H)-ONE, OCTAHYDRO-3,6-DIMETHYL-9-METHYLENE-, (3R,5AS,6R,8AS,12S,12AR)-
    • 101020-89-7

  • Applications

    Artemisitene (CAS 101020-89-7) is primarily used as an intermediate in the synthesis of artemisinin-related compounds, serving as a building block in pharmaceutical development and production; in industrial and academic settings it is employed as a starting material for organic synthesis to construct terpenoid frameworks and related derivatives; it is often evaluated for process development to optimize routes to artemisinin-related structures; in laboratory contexts it can be used as a reference compound for reaction testing, method development, and mechanistic studies within chemical manufacturing; its specific applications depend on local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 15.23
    methanol 10.09
    isopropanol 11.44
    water 0.13
    ethyl acetate 44.7
    n-propanol 16.73
    acetone 42.58
    n-butanol 12.6
    acetonitrile 5.78
    DMF 107.17
    toluene 127.77
    isobutanol 15.54
    1,4-dioxane 110.74
    methyl acetate 58.68
    THF 138.68
    2-butanone 119.89
    n-pentanol 16.23
    sec-butanol 13.85
    n-hexane 0.21
    ethylene glycol 5.74
    NMP 242.2
    cyclohexane 2.05
    DMSO 108.88
    n-butyl acetate 47.86
    n-octanol 13.57
    chloroform 378.64
    n-propyl acetate 40.19
    acetic acid 50.13
    dichloromethane 244.95
    cyclohexanone 212.81
    propylene glycol 6.62
    isopropyl acetate 34.39
    DMAc 150.88
    2-ethoxyethanol 39.88
    isopentanol 19.02
    n-heptane 0.27
    ethyl formate 41.88
    1,2-dichloroethane 110.7
    n-hexanol 21.69
    2-methoxyethanol 50.94
    isobutyl acetate 35.14
    tetrachloromethane 21.65
    n-pentyl acetate 45.42
    transcutol 112.07
    n-heptanol 17.24
    ethylbenzene 32.94
    MIBK 39.38
    2-propoxyethanol 63.7
    tert-butanol 15.23
    MTBE 9.01
    2-butoxyethanol 45.79
    propionic acid 44.28
    o-xylene 61.41
    formic acid 28.2
    diethyl ether 8.11
    m-xylene 55.2
    p-xylene 51.91
    chlorobenzene 142.58
    dimethyl carbonate 37.3
    n-octane 0.28
    formamide 35.66
    cyclopentanone 203.34
    2-pentanone 46.85
    anisole 60.67
    cyclopentyl methyl ether 39.8
    gamma-butyrolactone 217.05
    1-methoxy-2-propanol 39.13
    pyridine 262.69
    3-pentanone 52.43
    furfural 275.78
    n-dodecane 0.76
    diethylene glycol 56.57
    diisopropyl ether 4.84
    tert-amyl alcohol 14.91
    acetylacetone 75.37
    n-hexadecane 0.97
    acetophenone 98.79
    methyl propionate 49.25
    isopentyl acetate 54.22
    trichloroethylene 366.83
    n-nonanol 15.1
    cyclohexanol 34.33
    benzyl alcohol 88.12
    2-ethylhexanol 18.29
    isooctanol 18.0
    dipropyl ether 6.98
    1,2-dichlorobenzene 117.37
    ethyl lactate 30.47
    propylene carbonate 124.42
    n-methylformamide 42.4
    2-pentanol 7.68
    n-pentane 0.3
    1-propoxy-2-propanol 37.71
    1-methoxy-2-propyl acetate 61.94
    2-(2-methoxypropoxy) propanol 61.66
    mesitylene 25.99
    ε-caprolactone 168.85
    p-cymene 21.85
    epichlorohydrin 213.52
    1,1,1-trichloroethane 82.43
    2-aminoethanol 12.15
    morpholine-4-carbaldehyde 209.52
    sulfolane 233.41
    2,2,4-trimethylpentane 0.72
    2-methyltetrahydrofuran 80.75
    n-hexyl acetate 51.27
    isooctane 0.56
    2-(2-butoxyethoxy)ethanol 65.6
    sec-butyl acetate 33.62
    tert-butyl acetate 37.24
    decalin 2.18
    glycerin 20.34
    diglyme 105.62
    acrylic acid 53.66
    isopropyl myristate 25.17
    n-butyric acid 52.74
    acetyl acetate 49.68
    di(2-ethylhexyl) phthalate 45.39
    ethyl propionate 34.5
    nitromethane 71.67
    1,2-diethoxyethane 31.71
    benzonitrile 117.96
    trioctyl phosphate 28.3
    1-bromopropane 29.75
    gamma-valerolactone 296.97
    n-decanol 12.09
    triethyl phosphate 32.67
    4-methyl-2-pentanol 10.0
    propionitrile 15.87
    vinylene carbonate 146.55
    1,1,2-trichlorotrifluoroethane 142.77
    DMS 68.42
    cumene 21.34
    2-octanol 11.35
    2-hexanone 48.71
    octyl acetate 31.94
    limonene 23.08
    1,2-dimethoxyethane 66.39
    ethyl orthosilicate 28.16
    tributyl phosphate 31.7
    diacetone alcohol 47.88
    N,N-dimethylaniline 38.24
    acrylonitrile 32.46
    aniline 97.79
    1,3-propanediol 21.43
    bromobenzene 149.53
    dibromomethane 121.45
    1,1,2,2-tetrachloroethane 239.85
    2-methyl-cyclohexyl acetate 52.29
    tetrabutyl urea 42.66
    diisobutyl methanol 11.02
    2-phenylethanol 84.12
    styrene 42.18
    dioctyl adipate 44.07
    dimethyl sulfate 71.59
    ethyl butyrate 36.35
    methyl lactate 36.22
    butyl lactate 41.12
    diethyl carbonate 32.67
    propanediol butyl ether 36.51
    triethyl orthoformate 29.84
    p-tert-butyltoluene 17.96
    methyl 4-tert-butylbenzoate 71.27
    morpholine 102.27
    tert-butylamine 6.56
    n-dodecanol 9.99
    dimethoxymethane 54.74
    ethylene carbonate 106.97
    cyrene 101.77
    2-ethoxyethyl acetate 68.8
    2-ethylhexyl acetate 47.31
    1,2,4-trichlorobenzene 160.55
    4-methylpyridine 213.76
    dibutyl ether 10.67
    2,6-dimethyl-4-heptanol 11.02
    DEF 59.26
    dimethyl isosorbide 113.01
    tetrachloroethylene 147.66
    eugenol 75.05
    triacetin 66.02
    span 80 50.39
    1,4-butanediol 13.99
    1,1-dichloroethane 76.61
    2-methyl-1-pentanol 25.92
    methyl formate 44.14
    2-methyl-1-butanol 17.87
    n-decane 0.92
    butyronitrile 16.99
    3,7-dimethyl-1-octanol 20.08
    1-chlorooctane 7.63
    1-chlorotetradecane 4.9
    n-nonane 0.54
    undecane 0.82
    tert-butylcyclohexane 1.49
    cyclooctane 0.68
    cyclopentanol 41.04
    tetrahydropyran 67.95
    tert-amyl methyl ether 10.82
    2,5,8-trioxanonane 90.99
    1-hexene 2.13
    2-isopropoxyethanol 32.81
    2,2,2-trifluoroethanol 29.18
    methyl butyrate 49.11

    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