Artemisiatriene

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  • Identifiers

    CAS number
    18383-70-5

    Molecular formula
    C10H16

    SMILES
    CC(=C)/C=C/C(C)(C)C=C

    Retention indicies (RI)

    • DB5: 929.0
    • Carbowax: 1020.0

  • Odor profile

    Herbal 72.65%
    Citrus 63.83%
    Woody 57.46%
    Terpenic 54.39%
    Floral 54.02%
    Fresh 50.01%
    Sweet 49.42%
    Green 48.21%
    Tropical 42.85%
    Lemon 42.75%

    Scent© AI

  • Properties

    XLogP3-AA
    4.3

    Molecular weight
    136.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    153°C

    Flash point est.
    38.49 ˚C

  • Synonyms

    • Artemisiatriene
    • Artemisia triene
    • (3E)-2,5,5-trimethylhepta-1,3,6-triene
    • Artemesia triene
    • 2,5,5-trimethyl-1,3,6-heptatriene
    • 29548-02-5
    • 1,3,6-Heptatriene, 2,5,5-trimethyl-
    • BYLJEQIUXOYKOB-BQYQJAHWSA-N
    • CHEBI:230350
    • DTXSID301316683
    • 3,3,6-Trimethyl-1,4,6-heptatriene
    • 18383-70-5
    • (3E)-2,5,5-Trimethyl-1,3,6-heptatriene
    • Q67879702

  • Applications

    Artemisiatriene (CAS 18383-70-5) is a sesquiterpene hydrocarbon associated with Artemisia species, used mainly in research as an analytical reference for GC–MS/LC–MS to identify/quantify and fingerprint essential oils and botanicals; a probe in preclinical biological screening (e.g., antimicrobial, antioxidant, anti-inflammatory, and insect-related assays); a scaffold for medicinal chemistry and structure–activity studies; a contributor in aroma/flavor work (herbal–resinous notes, blending trials, stability/tenacity evaluation); a tool in chemical ecology to study plant–insect interactions with potential as a botanical repellent/insecticidal lead; a marker/standard in herbal authentication and natural-product quality control; and as a teaching material in natural products chemistry; it is not an approved therapeutic agent and should be handled in compliance with chemical safety regulations.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 61.55
    methanol 27.91
    isopropanol 92.71
    water 0.12
    ethyl acetate 126.96
    n-propanol 78.18
    acetone 123.6
    n-butanol 103.13
    acetonitrile 59.73
    DMF 141.29
    toluene 121.63
    isobutanol 84.45
    1,4-dioxane 174.75
    methyl acetate 110.71
    THF 326.13
    2-butanone 177.76
    n-pentanol 84.2
    sec-butanol 131.14
    n-hexane 124.5
    ethylene glycol 12.53
    NMP 151.73
    cyclohexane 99.71
    DMSO 87.12
    n-butyl acetate 236.78
    n-octanol 161.32
    chloroform 226.31
    n-propyl acetate 92.03
    acetic acid 35.31
    dichloromethane 150.31
    cyclohexanone 198.19
    propylene glycol 43.41
    isopropyl acetate 114.45
    DMAc 199.01
    2-ethoxyethanol 72.86
    isopentanol 116.77
    n-heptane 213.09
    ethyl formate 51.78
    1,2-dichloroethane 96.14
    n-hexanol 264.31
    2-methoxyethanol 91.86
    isobutyl acetate 102.82
    tetrachloromethane 61.43
    n-pentyl acetate 121.34
    transcutol 260.76
    n-heptanol 138.5
    ethylbenzene 124.5
    MIBK 141.55
    2-propoxyethanol 214.83
    tert-butanol 175.15
    MTBE 244.54
    2-butoxyethanol 127.87
    propionic acid 52.89
    o-xylene 118.77
    formic acid 6.33
    diethyl ether 145.47
    m-xylene 125.95
    p-xylene 154.32
    chlorobenzene 105.54
    dimethyl carbonate 45.05
    n-octane 75.01
    formamide 10.77
    cyclopentanone 234.62
    2-pentanone 150.35
    anisole 166.33
    cyclopentyl methyl ether 201.25
    gamma-butyrolactone 155.49
    1-methoxy-2-propanol 131.32
    pyridine 132.93
    3-pentanone 135.29
    furfural 128.51
    n-dodecane 65.52
    diethylene glycol 81.96
    diisopropyl ether 110.13
    tert-amyl alcohol 202.48
    acetylacetone 137.27
    n-hexadecane 71.64
    acetophenone 131.51
    methyl propionate 103.23
    isopentyl acetate 254.45
    trichloroethylene 184.65
    n-nonanol 147.4
    cyclohexanol 116.64
    benzyl alcohol 83.54
    2-ethylhexanol 251.41
    isooctanol 128.74
    dipropyl ether 274.95
    1,2-dichlorobenzene 106.28
    ethyl lactate 59.46
    propylene carbonate 119.41
    n-methylformamide 38.92
    2-pentanol 119.02
    n-pentane 82.74
    1-propoxy-2-propanol 249.14
    1-methoxy-2-propyl acetate 218.26
    2-(2-methoxypropoxy) propanol 216.89
    mesitylene 104.17
    ε-caprolactone 157.04
    p-cymene 164.41
    epichlorohydrin 165.91
    1,1,1-trichloroethane 185.97
    2-aminoethanol 30.03
    morpholine-4-carbaldehyde 158.32
    sulfolane 180.56
    2,2,4-trimethylpentane 72.23
    2-methyltetrahydrofuran 289.26
    n-hexyl acetate 213.09
    isooctane 65.42
    2-(2-butoxyethoxy)ethanol 200.38
    sec-butyl acetate 107.76
    tert-butyl acetate 166.23
    decalin 94.35
    glycerin 42.06
    diglyme 252.91
    acrylic acid 38.22
    isopropyl myristate 158.54
    n-butyric acid 84.93
    acetyl acetate 76.59
    di(2-ethylhexyl) phthalate 113.23
    ethyl propionate 104.08
    nitromethane 59.63
    1,2-diethoxyethane 184.52
    benzonitrile 96.28
    trioctyl phosphate 93.75
    1-bromopropane 148.92
    gamma-valerolactone 189.34
    n-decanol 129.21
    triethyl phosphate 111.29
    4-methyl-2-pentanol 108.82
    propionitrile 90.26
    vinylene carbonate 85.1
    1,1,2-trichlorotrifluoroethane 109.15
    DMS 115.59
    cumene 122.53
    2-octanol 120.34
    2-hexanone 152.43
    octyl acetate 174.22
    limonene 242.93
    1,2-dimethoxyethane 179.74
    ethyl orthosilicate 114.56
    tributyl phosphate 99.64
    diacetone alcohol 170.54
    N,N-dimethylaniline 162.07
    acrylonitrile 75.8
    aniline 88.96
    1,3-propanediol 46.56
    bromobenzene 128.72
    dibromomethane 140.35
    1,1,2,2-tetrachloroethane 188.06
    2-methyl-cyclohexyl acetate 201.27
    tetrabutyl urea 135.78
    diisobutyl methanol 184.44
    2-phenylethanol 152.91
    styrene 117.96
    dioctyl adipate 170.2
    dimethyl sulfate 67.34
    ethyl butyrate 180.47
    methyl lactate 61.81
    butyl lactate 100.72
    diethyl carbonate 116.73
    propanediol butyl ether 120.92
    triethyl orthoformate 148.53
    p-tert-butyltoluene 183.45
    methyl 4-tert-butylbenzoate 195.07
    morpholine 180.15
    tert-butylamine 147.99
    n-dodecanol 119.56
    dimethoxymethane 112.65
    ethylene carbonate 72.74
    cyrene 131.4
    2-ethoxyethyl acetate 126.45
    2-ethylhexyl acetate 224.68
    1,2,4-trichlorobenzene 131.89
    4-methylpyridine 154.3
    dibutyl ether 209.33
    2,6-dimethyl-4-heptanol 184.44
    DEF 130.76
    dimethyl isosorbide 317.91
    tetrachloroethylene 97.84
    eugenol 151.96
    triacetin 163.53
    span 80 195.25
    1,4-butanediol 23.92
    1,1-dichloroethane 151.61
    2-methyl-1-pentanol 110.33
    methyl formate 30.58
    2-methyl-1-butanol 117.45
    n-decane 86.06
    butyronitrile 103.92
    3,7-dimethyl-1-octanol 197.21
    1-chlorooctane 170.36
    1-chlorotetradecane 103.7
    n-nonane 90.38
    undecane 73.55
    tert-butylcyclohexane 112.18
    cyclooctane 68.98
    cyclopentanol 110.41
    tetrahydropyran 234.78
    tert-amyl methyl ether 238.92
    2,5,8-trioxanonane 235.2
    1-hexene 182.62
    2-isopropoxyethanol 86.78
    2,2,2-trifluoroethanol 15.48
    methyl butyrate 123.56

    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
Santolina chamaecyparisus (France) 1 84961-58-0 Santolina chamaecyparisus L., fam. Asteraceae (Compositae) 0.05%
Artemisia persica (India) Artemisia persica Boiss., fam. Asteraceae (Compositae) 0.1%
Artemisia judaica (Israel) 2 Artemisia judaica L. (Bat'aran), fam. Asteraceae (Compositae) 0.15%
Artemisia abaensis (China) Artemisia abaensis Y.R. Ling et S.Y. Zhao, fam. Asteraceae (Compositae) 1.4%
Artemisia occidentalis-sichaunensis (China) Artemisia occidentalis-sichuanensis Y.R. Ling et S.Y. Zhao,fam. Asteraceae 0.64%
Annual wormwood (China) 2a 84775-74-6 Artemisia annua L., fam. Asteraceae (Compositae) 0.1%
Annual wormwood (China) 2b 84775-74-6 Artemisia annua L., fam. Asteraceae (Compositae) 0.1%
Yarrow (Greece) 84082-83-7 Achillea millefolium L., fam. Asteraceae (Compositae) 0.4%
Santolina chamaecyparisus ssp. squarrosa Santolina chamaecyparisus L. ssp. squarrosa, fam. Asteraceae (Compositae) 0.05%
Armoise (Israel) 8008-93-3 Artemisia herba-alba Asso, fam. Asteraceae (Compositae) 0.01%
Armoise (Algeria) 1b thujone type 8008-93-3 Artemisia herba-albe Asso, fam. Asteraceae (Compositae) 0.25%
Armoise (Algeria) 1a camphor type 8008-93-3 Artemisia herba-alba Asso, fam. Asteraceae (Compositae) 0.65%