Isoartemisia ketone

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  • Identifiers

    CAS number
    546-49-6

    Molecular formula
    C10H16O

    SMILES
    CC(=CC(=O)C(C)(C)C=C)C

    Safety labels

    Flammable
    Flammable

    Retention indicies (RI)

    • DB5: 1062.0
    • Carbowax: 1360.0

  • Odor profile

    Fragrance
    Herbal 77.12%
    Mint 61.39%
    Green 58.49%
    Fruity 45.63%
    Camphoreous 40.56%
    Fresh 37.58%
    Citrus 37.46%
    Spicy 33.22%
    Earthy 28.74%
    Pungent 28.66%

     

    Flavor
    Green 67.78%
    Herbal 66.49%
    Herb 49.32%
    Mint 38.73%
    Woody 36.36%
    Berry 35.19%
    Sweet 34.26%
    Lavender 28.87%
    Bergamot 27.99%
    Spicy 27.38%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    8.42 (weak base)

    Molecular weight
    152.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    189°C

    Flash point

    • 66.99 ˚C est.

  • Synonyms

    • Artemisia ketone
    • 3,3,6-Trimethylhepta-1,5-dien-4-one
    • 546-49-6
    • Isoartemisia ketone
    • Artemesia ketone
    • 3,3,6-Trimethyl-1,5-heptadien-4-one
    • 1,5-Heptadien-4-one, 3,3,6-trimethyl-
    • 0JA03K53PD
    • EINECS 208-903-3
    • 2,5,5-Trimethyl-2,6-heptadien-4-one
    • 3,3,6-trimethyl-hepta-1,5-dien-4-one
    • DTXSID60203030
    • UNII-0JA03K53PD
    • Artemesia
    • Artemisia keton
    • artemisyl ketone
    • Isoartemisiaketon
    • SCHEMBL3159032
    • DTXCID60125521
    • AKOS040768870
    • 3,3,6-Trimethyl-1,5-heptadien-4-one #
    • Hepta-1,5-dien-4-one, 3,3,6-trimethyl
    • NS00022353
    • Q27236857
    • 208-903-3

  • Applications

    Isoartemisia ketone (CAS 546-49-6) is primarily used as an odorant in perfumery and fragrance formulations, contributing a green, herbal note reminiscent of Artemisia. It may be employed as an aroma ingredient in flavor formulations where permitted by regulations. In cosmetics and personal care, it can serve as a fragrance component. In household products, it is used as a scent additive in air fresheners and cleaners. In industrial manufacturing, it can function as an intermediate in the synthesis of more complex aroma-related compounds. Use is subject to local regulations and formulation limits.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 237.39
    methanol 167.93
    isopropanol 379.1
    water 3.69
    ethyl acetate 435.25
    n-propanol 326.44
    acetone 528.01
    n-butanol 345.47
    acetonitrile 385.12
    DMF 687.38
    toluene 387.53
    isobutanol 374.65
    1,4-dioxane 588.58
    methyl acetate 521.1
    THF 881.67
    2-butanone 685.58
    n-pentanol 282.94
    sec-butanol 536.54
    n-hexane 262.5
    ethylene glycol 63.11
    NMP 797.42
    cyclohexane 278.39
    DMSO 289.89
    n-butyl acetate 603.26
    n-octanol 408.25
    chloroform 1514.95
    n-propyl acetate 359.05
    acetic acid 244.96
    dichloromethane 926.94
    cyclohexanone 883.63
    propylene glycol 159.5
    isopropyl acetate 354.87
    DMAc 761.55
    2-ethoxyethanol 242.13
    isopentanol 371.2
    n-heptane 224.35
    ethyl formate 334.39
    1,2-dichloroethane 509.93
    n-hexanol 575.64
    2-methoxyethanol 314.64
    isobutyl acetate 304.96
    tetrachloromethane 354.84
    n-pentyl acetate 359.86
    transcutol 510.42
    n-heptanol 350.86
    ethylbenzene 398.23
    MIBK 381.66
    2-propoxyethanol 448.84
    tert-butanol 609.56
    MTBE 556.42
    2-butoxyethanol 323.77
    propionic acid 342.27
    o-xylene 379.79
    formic acid 62.07
    diethyl ether 322.03
    m-xylene 366.78
    p-xylene 580.45
    chlorobenzene 504.57
    dimethyl carbonate 183.43
    n-octane 125.85
    formamide 96.99
    cyclopentanone 919.82
    2-pentanone 472.75
    anisole 468.99
    cyclopentyl methyl ether 490.14
    gamma-butyrolactone 849.22
    1-methoxy-2-propanol 367.44
    pyridine 540.39
    3-pentanone 435.53
    furfural 714.94
    n-dodecane 109.29
    diethylene glycol 232.14
    diisopropyl ether 224.3
    tert-amyl alcohol 643.39
    acetylacetone 485.84
    n-hexadecane 118.14
    acetophenone 472.77
    methyl propionate 381.35
    isopentyl acetate 611.83
    trichloroethylene 1207.89
    n-nonanol 360.71
    cyclohexanol 541.77
    benzyl alcohol 320.95
    2-ethylhexanol 470.98
    isooctanol 314.95
    dipropyl ether 365.28
    1,2-dichlorobenzene 531.17
    ethyl lactate 233.11
    propylene carbonate 658.39
    n-methylformamide 262.09
    2-pentanol 379.37
    n-pentane 182.29
    1-propoxy-2-propanol 453.45
    1-methoxy-2-propyl acetate 452.07
    2-(2-methoxypropoxy) propanol 413.35
    mesitylene 310.38
    ε-caprolactone 726.26
    p-cymene 353.49
    epichlorohydrin 726.62
    1,1,1-trichloroethane 972.73
    2-aminoethanol 138.88
    morpholine-4-carbaldehyde 632.75
    sulfolane 842.26
    2,2,4-trimethylpentane 157.89
    2-methyltetrahydrofuran 797.62
    n-hexyl acetate 613.08
    isooctane 132.3
    2-(2-butoxyethoxy)ethanol 399.36
    sec-butyl acetate 320.11
    tert-butyl acetate 453.38
    decalin 232.17
    glycerin 163.25
    diglyme 579.4
    acrylic acid 261.99
    isopropyl myristate 335.51
    n-butyric acid 447.9
    acetyl acetate 310.24
    di(2-ethylhexyl) phthalate 266.3
    ethyl propionate 352.22
    nitromethane 430.02
    1,2-diethoxyethane 337.42
    benzonitrile 492.18
    trioctyl phosphate 237.48
    1-bromopropane 508.89
    gamma-valerolactone 857.65
    n-decanol 291.87
    triethyl phosphate 262.78
    4-methyl-2-pentanol 279.58
    propionitrile 446.85
    vinylene carbonate 544.53
    1,1,2-trichlorotrifluoroethane 524.01
    DMS 375.77
    cumene 351.71
    2-octanol 348.65
    2-hexanone 442.58
    octyl acetate 396.17
    limonene 475.84
    1,2-dimethoxyethane 526.03
    ethyl orthosilicate 248.18
    tributyl phosphate 249.2
    diacetone alcohol 478.34
    N,N-dimethylaniline 423.86
    acrylonitrile 454.62
    aniline 353.34
    1,3-propanediol 192.74
    bromobenzene 572.95
    dibromomethane 746.31
    1,1,2,2-tetrachloroethane 1059.44
    2-methyl-cyclohexyl acetate 480.54
    tetrabutyl urea 325.07
    diisobutyl methanol 299.87
    2-phenylethanol 433.36
    styrene 374.28
    dioctyl adipate 386.79
    dimethyl sulfate 302.39
    ethyl butyrate 473.25
    methyl lactate 237.59
    butyl lactate 310.12
    diethyl carbonate 349.14
    propanediol butyl ether 346.83
    triethyl orthoformate 327.09
    p-tert-butyltoluene 373.97
    methyl 4-tert-butylbenzoate 507.84
    morpholine 576.87
    tert-butylamine 479.95
    n-dodecanol 248.67
    dimethoxymethane 324.77
    ethylene carbonate 421.86
    cyrene 399.23
    2-ethoxyethyl acetate 331.37
    2-ethylhexyl acetate 507.31
    1,2,4-trichlorobenzene 628.03
    4-methylpyridine 690.34
    dibutyl ether 389.39
    2,6-dimethyl-4-heptanol 299.87
    DEF 476.76
    dimethyl isosorbide 665.39
    tetrachloroethylene 601.67
    eugenol 434.77
    triacetin 431.93
    span 80 429.64
    1,4-butanediol 116.91
    1,1-dichloroethane 837.11
    2-methyl-1-pentanol 352.73
    methyl formate 251.36
    2-methyl-1-butanol 402.03
    n-decane 157.56
    butyronitrile 479.05
    3,7-dimethyl-1-octanol 411.03
    1-chlorooctane 355.88
    1-chlorotetradecane 189.44
    n-nonane 166.78
    undecane 128.13
    tert-butylcyclohexane 246.89
    cyclooctane 143.67
    cyclopentanol 559.56
    tetrahydropyran 679.65
    tert-amyl methyl ether 462.28
    2,5,8-trioxanonane 457.59
    1-hexene 433.69
    2-isopropoxyethanol 253.01
    2,2,2-trifluoroethanol 129.86
    methyl butyrate 491.43

    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

Botanical

Name CAS Botanical Proportion
Lanyana (Oregon-USA) Artemisia afra Jacq., fam. Asteraceae (Compositae) 0.3%
Annual wormwood (USA, Oregon) 84775-74-6 Artemisia annua L., fam. Asteraceae (Compositae) 35.7%
Annual wormwood (India) 1 84775-74-6 Artemisia annua L., fam. Asteraceae (Compositae) 5.1%
Artemisia monosperma Artemisia monosperma Del., fam. Asteraceae (Compositae) 0.5%
Annual wormwood 2 84775-74-6 Artemisia annua L., fam. Asteraceae (Compositae) 18.0%
Artemisia vestita (India) Artemisia vestita Wall. ex Dc., fam. Asteraceae (Compositae) 0.78%
Lanyana (South Africa) 1 Artemisia afra Jacq., fam. Asteraceae (Compositae) 1.96%
Nigella sativa seed Nigella sativa L., fam. Ranunculaceae 0.14%
Santolina chamaecyparisus (France) 1 84961-58-0 Santolina chamaecyparisus L., fam. Asteraceae (Compositae) 32.5%
Santolina pectina Santolina pectina Lag., fam. Asteraceae (Compositae) 0.1%
Santolina semidentata Santolina semidentata Hoffmanns. & Link, fam. Asteraceae (Compositae) 0.2%
Annual wormwood 1 84775-74-6 Artemisia annua L., fam. Asteraceae (Compositae) 64.0%
Wormwood Roman, headspace Artemisia pontica L., fam. Asteraceae (Compositae) 46.0%
Wormwood Roman Artemisia pontica L., fam. Asteraceae (Compositae) 22.8%
Annual wormwood, leaf (U.S.A., Indiana) 1 84775-74-6 Artemisia annua L., fam. Asteraceae (Compositae) 35.6%
Annual wormwood, leaf (U.S.A., Indiana) 2 84775-74-6 Artemisia annua L., fam. Asteraceae (Compositae) 26.85%
Annual wormwood, flower (U.S.A., Indiana) 84775-74-6 Artemisia annua L., fam. Asteraceae (Compositae) 56.0%
Santolina chamaecyparisus (France) 2 84961-58-0 Santolina chamaecyparisus L., fam. Asteraceae (Compositae) 45.0%
Artemisia judaica (Israel) 1 Artemisia judaica L. (Bat'aran), fam. Asteraceae (Compositae) 20.96%
Artemisia judaica (Egypt) 1 Artemisia judaica L. (Bat'aran), fam. Asteraceae (Compositae) 14.42%
Artemisia persica (India) Artemisia persica Boiss., fam. Asteraceae (Compositae) 23.6%
Santolina chamaecyparisus (France) 3 84961-58-0 Santolina chamaecyparisus L., fam. Asteraceae (Compositae) 32.11%
Santolina chamaecyparisus (Spain) 84961-58-0 Santolina chamaecyparisus L., ssp. squarrosa DC., fam. Asteraceae 0.64%
Santolina chamaecyparisus (Egypt) 84961-58-0 Santolina chamaecyparisus L., fam. Asteraceae (Compositae) 44.5%
Annual wormwood (China) 1 84775-74-6 Artemisia annua L., fam. Asteraceae (Compositae) 63.1%
Annual wormwood (Yugoslavia) 84775-74-6 Artemisia annua L., fam. Asteraceae (Compositae) 44.8%
Artemisia judaica (Israel) 2 Artemisia judaica L. (Bat'aran), fam. Asteraceae (Compositae) 13.5%
Artemisia gmelini (Himalaya) Artemisia gmelinii Web. ex Stechm., fam. Asteracae (Compositae) 28.16%
Annual wormwood (France) 84775-74-6 Artemisia annua L., fam. Asteraceae (Compositae) 51.31%
Chamomile, german (Germany) 1 8002-66-2 Chamomilla recutita (L.) Rausch.(Matricaria chamomilla L.), fam.Asteraceae 0.51%
Chamomile, german (Germany) 2, Living Flower 8002-66-2 Chamomilla recutita (L.) Rausch.(Matricaria chamomilla L.), fam.Asteraceae 10.34%
Artemisia abaensis (China) Artemisia abaensis Y.R. Ling et S.Y. Zhao, fam. Asteraceae (Compositae) 5.93%
Artemisia aksaiensis (China) Artemisia aksaiensis Y.R. Ling, fam. Asteraceae (Compositae) 1.31%
Artemisia anethoides (China) Artemisia anethoides Mattf., fam. Asteraceae (Compositae) 1.04%
Artemisia atrovirens (China) Artemisia atrovirens Hand.-Mazz., fam. Asteraceae (Compositae) 20.97%
Artemisia indica (China) Artemisia indica Willd., fam. Asteraceae (Compositae) 37.27%
Artemisia princeps (China) Artemisia princeps Pamp., fam. Asteraceae (Compositae) 2.37%
Artemisia speciosa (China) Artemisia speciosa (Pamp.) Ling et Y.R. Ling, fam. Asteraceae (Compositae) 1.4%
Artemisia moorcroftiana Artemisia moorcroftiana, fam. Asteraceae (Compositae) 10.2%
Annual wormwood (China) 2a 84775-74-6 Artemisia annua L., fam. Asteraceae (Compositae) 63.9%
Annual wormwood (China) 2b 84775-74-6 Artemisia annua L., fam. Asteraceae (Compositae) 49.9%
Annual wormwood (Hungary) 84775-74-6 Artemisia annua L., fam. Asteraceae (Compositae) 64.0%
Artemisia umbelliformis (Italy) Artemisia umbelliformis Lam., fam. Asteraceae (Compositae) 0.01%
Artemisia campestris (Italy) 1 Artemisia campestris L. ssp. borealis (Pallas), H.M. Hall et Clements 0.01%
Artemisia genipi (Italy) Artemisia genipi Weber, fam. Asteraceae (Compositae) 0.01%
Artemisia petrosa (Italy) Artemisia petrosa Baumg. ssp. eriantha Ten., fam. Asteraceae (Compositae) 0.01%
Artemisia vallesiaca (Italy) Artemisia vallesiaca All., fam. Asteraceae (Compositae) 0.01%
Wormwood (Mugwort) (Italy) 2 8008-93-3 Artemisia absinthium L., fam. Asteraceae (Compositae) 0.01%
Artemisia chamaemelifolia (Italy) Artemisia chamaemelifolia Vill., fam. Asteraceae (Compositae) 0.01%
Artemisia glacialis (Italy) Artemisia glacialis L., fam. Asteraceae (Compositae) 0.01%