(3E,6Z)-3,7,11-trimethyldodeca-1,3,6,10-tetraene

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  • Identifiers

    CAS number
    28973-98-0

    Molecular formula
    C15H24

    SMILES
    CC(=CCC/C(=C\C/C=C(\C)/C=C)/C)C

  • Odor profile

    Floral 75.78%
    Citrus 63.84%
    Woody 63.08%
    Sweet 61.15%
    Herbal 60.97%
    Green 56.03%
    Tropical 50.89%
    Balsamic 47.86%
    Fresh 46.25%
    Terpenic 43.69%

    Scent© AI

  • Properties

    XLogP3-AA
    6.1

    Molecular weight
    204.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    257°C

    Flash point est.
    105.85 ˚C

  • Synonyms

    • E,Z-alpha-Farnesene
    • UNII-3ZHF30A34I
    • alpha-Farnesene, (3E,6Z)-
    • 3ZHF30A34I
    • (3E,6Z)-3,7,11-trimethyldodeca-1,3,6,10-tetraene
    • 28973-98-0
    • (E,Z)-.alpha.-Farnesene
    • FEMA No. 3839, (3E,6Z)-alpha-
    • 1,3,6,10-Dodecatetraene, 3,7,11-trimethyl-, (E,Z)-
    • 1,3,6,10-Dodecatetraene, 3,7,11-trimethyl-, (3E,6Z)-
    • (E,Z)-alpha-Farnesene
    • Farnesene - mixed isomers
    • 3,7,11-trimethyldodeca-1,3,6,10-tetraene
    • (3E,6Z)-alpha-farnesene
    • E,Z-.ALPHA.-FARNESENE
    • CHEBI:39240
    • CXENHBSYCFFKJS-DZKMRSEMSA-N
    • FF00667
    • .ALPHA.-FARNESENE, (3E,6Z)-
    • FEMA NO. 3839, (3E,6Z)-.ALPHA.-
    • Q27119783
    • (3E,6Z)-3,7,11-Trimethyl-1,3,6,10-dodecatetraene #

  • Applications

    (3E,6Z)-3,7,11-Trimethyldodeca-1,3,6,10-tetraene (CAS 28973-98-0) is an acyclic sesquiterpene and a configurational isomer of α-farnesene, used primarily in flavor and fragrance compositions for crisp green, apple-like, herbal and light woody notes; as a modifier and booster of green facets in perfumes, personal care and scented cleaners; as a feedstock/precursor that can be hydrogenated to farnesane (C15 isoparaffin) for R&D in bio-based fuels, hydrocarbon base fluids, lubricants and cosmetic emollients; as an analytical reference standard in GC/GC-MS for quantifying plant volatiles (e.g., apple, pear, tea, hops) and in chemical ecology to study plant–insect interactions and semiochemical attractants/repellents; additionally, it serves as a convenient synthetic building block for epoxidation, hydroboration–oxidation, Diels–Alder and other selective functionalizations to access terpenoid derivatives and terpene-based polymer materials; in postharvest research it is employed as a marker/probe to model oxidation processes linked to superficial scald in apples and to assess the efficacy of antioxidants, coatings and storage regimes.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 138.98
    methanol 62.35
    isopropanol 100.25
    water 0.01
    ethyl acetate 383.59
    n-propanol 125.75
    acetone 91.45
    n-butanol 196.96
    acetonitrile 56.66
    DMF 41.84
    toluene 429.12
    isobutanol 83.91
    1,4-dioxane 671.1
    methyl acetate 126.71
    THF 866.81
    2-butanone 202.01
    n-pentanol 171.58
    sec-butanol 163.56
    n-hexane 471.59
    ethylene glycol 3.84
    NMP 74.67
    cyclohexane 497.16
    DMSO 69.26
    n-butyl acetate 737.59
    n-octanol 136.34
    chloroform 501.63
    n-propyl acetate 240.26
    acetic acid 32.44
    dichloromethane 392.42
    cyclohexanone 286.08
    propylene glycol 16.0
    isopropyl acetate 308.73
    DMAc 117.33
    2-ethoxyethanol 148.66
    isopentanol 193.1
    n-heptane 601.19
    ethyl formate 61.64
    1,2-dichloroethane 273.96
    n-hexanol 401.74
    2-methoxyethanol 138.08
    isobutyl acetate 205.09
    tetrachloromethane 97.16
    n-pentyl acetate 233.34
    transcutol 1087.51
    n-heptanol 145.6
    ethylbenzene 309.32
    MIBK 221.77
    2-propoxyethanol 332.23
    tert-butanol 174.78
    MTBE 649.86
    2-butoxyethanol 159.81
    propionic acid 37.15
    o-xylene 240.1
    formic acid 4.88
    diethyl ether 976.29
    m-xylene 286.57
    p-xylene 264.83
    chlorobenzene 188.33
    dimethyl carbonate 28.03
    n-octane 114.38
    formamide 8.15
    cyclopentanone 173.38
    2-pentanone 256.49
    anisole 352.1
    cyclopentyl methyl ether 526.26
    gamma-butyrolactone 118.44
    1-methoxy-2-propanol 150.39
    pyridine 345.67
    3-pentanone 211.14
    furfural 111.94
    n-dodecane 48.73
    diethylene glycol 76.31
    diisopropyl ether 443.64
    tert-amyl alcohol 233.83
    acetylacetone 171.51
    n-hexadecane 58.59
    acetophenone 186.37
    methyl propionate 140.96
    isopentyl acetate 675.61
    trichloroethylene 353.0
    n-nonanol 148.96
    cyclohexanol 191.34
    benzyl alcohol 102.89
    2-ethylhexanol 444.69
    isooctanol 130.38
    dipropyl ether 1411.89
    1,2-dichlorobenzene 174.26
    ethyl lactate 53.87
    propylene carbonate 99.24
    n-methylformamide 17.11
    2-pentanol 202.0
    n-pentane 271.39
    1-propoxy-2-propanol 420.4
    1-methoxy-2-propyl acetate 504.14
    2-(2-methoxypropoxy) propanol 280.17
    mesitylene 210.05
    ε-caprolactone 261.95
    p-cymene 274.75
    epichlorohydrin 286.29
    1,1,1-trichloroethane 317.39
    2-aminoethanol 17.32
    morpholine-4-carbaldehyde 160.09
    sulfolane 114.71
    2,2,4-trimethylpentane 132.39
    2-methyltetrahydrofuran 795.67
    n-hexyl acetate 338.13
    isooctane 106.79
    2-(2-butoxyethoxy)ethanol 323.92
    sec-butyl acetate 307.71
    tert-butyl acetate 429.06
    decalin 229.59
    glycerin 17.68
    diglyme 643.22
    acrylic acid 17.07
    isopropyl myristate 211.06
    n-butyric acid 129.39
    acetyl acetate 158.35
    di(2-ethylhexyl) phthalate 123.84
    ethyl propionate 243.98
    nitromethane 41.3
    1,2-diethoxyethane 1332.41
    benzonitrile 112.05
    trioctyl phosphate 74.22
    1-bromopropane 492.19
    gamma-valerolactone 227.01
    n-decanol 111.02
    triethyl phosphate 196.15
    4-methyl-2-pentanol 143.67
    propionitrile 93.44
    vinylene carbonate 67.69
    1,1,2-trichlorotrifluoroethane 98.02
    DMS 137.53
    cumene 211.43
    2-octanol 105.61
    2-hexanone 288.19
    octyl acetate 200.94
    limonene 485.92
    1,2-dimethoxyethane 481.16
    ethyl orthosilicate 260.45
    tributyl phosphate 107.75
    diacetone alcohol 196.84
    N,N-dimethylaniline 250.48
    acrylonitrile 50.66
    aniline 161.52
    1,3-propanediol 49.73
    bromobenzene 264.2
    dibromomethane 376.47
    1,1,2,2-tetrachloroethane 386.64
    2-methyl-cyclohexyl acetate 454.13
    tetrabutyl urea 139.07
    diisobutyl methanol 269.14
    2-phenylethanol 217.11
    styrene 296.47
    dioctyl adipate 260.76
    dimethyl sulfate 29.7
    ethyl butyrate 647.51
    methyl lactate 33.68
    butyl lactate 94.47
    diethyl carbonate 293.13
    propanediol butyl ether 89.62
    triethyl orthoformate 510.74
    p-tert-butyltoluene 286.8
    methyl 4-tert-butylbenzoate 211.64
    morpholine 674.08
    tert-butylamine 194.15
    n-dodecanol 90.66
    dimethoxymethane 143.18
    ethylene carbonate 74.23
    cyrene 110.67
    2-ethoxyethyl acetate 294.82
    2-ethylhexyl acetate 687.7
    1,2,4-trichlorobenzene 196.82
    4-methylpyridine 323.11
    dibutyl ether 729.38
    2,6-dimethyl-4-heptanol 269.14
    DEF 215.69
    dimethyl isosorbide 509.86
    tetrachloroethylene 210.38
    eugenol 137.98
    triacetin 208.82
    span 80 219.05
    1,4-butanediol 17.08
    1,1-dichloroethane 254.86
    2-methyl-1-pentanol 217.05
    methyl formate 11.36
    2-methyl-1-butanol 173.03
    n-decane 106.13
    butyronitrile 180.33
    3,7-dimethyl-1-octanol 215.8
    1-chlorooctane 241.16
    1-chlorotetradecane 96.86
    n-nonane 113.99
    undecane 67.21
    tert-butylcyclohexane 217.05
    cyclooctane 255.21
    cyclopentanol 99.15
    tetrahydropyran 1068.35
    tert-amyl methyl ether 642.23
    2,5,8-trioxanonane 471.01
    1-hexene 735.75
    2-isopropoxyethanol 146.55
    2,2,2-trifluoroethanol 5.73
    methyl butyrate 237.92

    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
Coleus aromaticus (Martinique) Coleus aromaticus Benth. (wild oregano), fam. Lamiaceae (Labiatae) 0.57%
Psiadia lithospermifolia Psiadia lithospermifolia (Lam.) Cordem., fam. Asteraceae (Compositae) 2.2%
Tarragon (Cuba) 8016-88-4 Artemisia dracunculus L., fam. Asteraceae (Compositae) 0.27%
Orthodon dianthera (Vietnam) Orthodon dianthera Maxim. (Mosla dianthera Maxim.), fam. Lamiaceae 0.1%
Elionurus elegans aerial parts Elionurus elegans Kunth (African Pasture Grass), fam. Poaceae (Gramineae) 1.1%