cis-1-(2,4,5-Trimethoxyphenyl)butadiene

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  • Identifiers

    CAS number
    68305-22-6

    SMILES
    COc1cc(OC)c(\C=C/C=C)cc1OC

  • Odor profile

    Spicy 78.26%
    Sweet 62.97%
    Woody 58.88%
    Floral 49.69%
    Herbal 48.74%
    Green 45.81%
    Fruity 44.38%
    Clove 40.91%
    Warm 40.82%
    Fresh 37.42%

    Scent© AI

  • Properties

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    327°C

    Flash point est.
    123.34 ˚C

  • Applications

    cis-1-(2,4,5-Trimethoxyphenyl)butadiene (CAS 68305-22-6) is a versatile research intermediate: its conjugated butadiene tethered to an electron-rich trimethoxyphenyl ring enables use as an electron-rich diene in cycloaddition studies (e.g., Diels–Alder) and other framework-building transformations toward polycyclic aromatics, as a precursor to oxygenated aromatic and functional heterocyclic derivatives, as a model for photoisomerization/kinetics of cis-olefin systems, as a scaffold in medicinal chemistry SAR around methoxy-rich stilbene/butadiene motifs, and as a reference motif for conjugated organic materials and analytical standards (chromatography, spectroscopy, opto-electronic assays), where the three methoxy groups tune electron density, charge-transfer character, and UV–Vis absorption.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 106.83
    methanol 82.6
    isopropanol 81.43
    water 0.2
    ethyl acetate 604.57
    n-propanol 102.4
    acetone 529.56
    n-butanol 92.95
    acetonitrile 352.89
    DMF 460.88
    toluene 206.8
    isobutanol 78.67
    1,4-dioxane 683.76
    methyl acetate 517.26
    THF 836.83
    2-butanone 372.18
    n-pentanol 77.49
    sec-butanol 90.69
    n-hexane 27.26
    ethylene glycol 54.96
    NMP 469.59
    cyclohexane 126.38
    DMSO 570.76
    n-butyl acetate 244.93
    n-octanol 50.42
    chloroform 1630.46
    n-propyl acetate 271.31
    acetic acid 300.5
    dichloromethane 1826.75
    cyclohexanone 555.57
    propylene glycol 53.25
    isopropyl acetate 247.52
    DMAc 389.27
    2-ethoxyethanol 215.93
    isopentanol 87.51
    n-heptane 30.16
    ethyl formate 335.76
    1,2-dichloroethane 1210.42
    n-hexanol 100.61
    2-methoxyethanol 317.3
    isobutyl acetate 139.91
    tetrachloromethane 297.05
    n-pentyl acetate 133.39
    transcutol 352.45
    n-heptanol 54.21
    ethylbenzene 125.16
    MIBK 153.32
    2-propoxyethanol 205.99
    tert-butanol 159.11
    MTBE 205.74
    2-butoxyethanol 112.26
    propionic acid 203.34
    o-xylene 141.45
    formic acid 71.44
    diethyl ether 315.79
    m-xylene 138.13
    p-xylene 150.83
    chlorobenzene 411.17
    dimethyl carbonate 253.35
    n-octane 15.0
    formamide 175.03
    cyclopentanone 740.15
    2-pentanone 301.33
    anisole 249.34
    cyclopentyl methyl ether 370.92
    gamma-butyrolactone 960.07
    1-methoxy-2-propanol 195.54
    pyridine 592.87
    3-pentanone 287.68
    furfural 718.4
    n-dodecane 12.18
    diethylene glycol 171.5
    diisopropyl ether 87.68
    tert-amyl alcohol 130.92
    acetylacetone 425.56
    n-hexadecane 14.48
    acetophenone 242.41
    methyl propionate 422.82
    isopentyl acetate 196.82
    trichloroethylene 2001.04
    n-nonanol 49.5
    cyclohexanol 185.66
    benzyl alcohol 171.32
    2-ethylhexanol 88.56
    isooctanol 48.56
    dipropyl ether 138.98
    1,2-dichlorobenzene 385.97
    ethyl lactate 115.1
    propylene carbonate 493.15
    n-methylformamide 235.54
    2-pentanol 75.18
    n-pentane 25.88
    1-propoxy-2-propanol 134.87
    1-methoxy-2-propyl acetate 227.38
    2-(2-methoxypropoxy) propanol 117.89
    mesitylene 93.91
    ε-caprolactone 459.97
    p-cymene 77.29
    epichlorohydrin 1064.32
    1,1,1-trichloroethane 1045.49
    2-aminoethanol 74.05
    morpholine-4-carbaldehyde 454.98
    sulfolane 846.8
    2,2,4-trimethylpentane 21.83
    2-methyltetrahydrofuran 522.64
    n-hexyl acetate 154.34
    isooctane 15.21
    2-(2-butoxyethoxy)ethanol 142.02
    sec-butyl acetate 157.92
    tert-butyl acetate 236.16
    decalin 49.94
    glycerin 96.09
    diglyme 357.97
    acrylic acid 209.43
    isopropyl myristate 72.76
    n-butyric acid 268.64
    acetyl acetate 418.94
    di(2-ethylhexyl) phthalate 70.27
    ethyl propionate 261.1
    nitromethane 706.76
    1,2-diethoxyethane 195.45
    benzonitrile 250.24
    trioctyl phosphate 50.57
    1-bromopropane 450.39
    gamma-valerolactone 674.2
    n-decanol 40.1
    triethyl phosphate 131.16
    4-methyl-2-pentanol 48.21
    propionitrile 234.12
    vinylene carbonate 451.99
    1,1,2-trichlorotrifluoroethane 638.19
    DMS 234.64
    cumene 80.41
    2-octanol 38.06
    2-hexanone 187.16
    octyl acetate 86.67
    limonene 112.45
    1,2-dimethoxyethane 430.9
    ethyl orthosilicate 119.19
    tributyl phosphate 69.24
    diacetone alcohol 189.56
    N,N-dimethylaniline 151.05
    acrylonitrile 326.64
    aniline 241.14
    1,3-propanediol 120.81
    bromobenzene 479.78
    dibromomethane 1079.04
    1,1,2,2-tetrachloroethane 1472.22
    2-methyl-cyclohexyl acetate 168.26
    tetrabutyl urea 85.37
    diisobutyl methanol 59.76
    2-phenylethanol 159.72
    styrene 170.41
    dioctyl adipate 116.95
    dimethyl sulfate 362.24
    ethyl butyrate 221.3
    methyl lactate 146.53
    butyl lactate 84.66
    diethyl carbonate 187.95
    propanediol butyl ether 73.57
    triethyl orthoformate 156.14
    p-tert-butyltoluene 75.72
    methyl 4-tert-butylbenzoate 161.23
    morpholine 633.51
    tert-butylamine 96.83
    n-dodecanol 34.57
    dimethoxymethane 404.01
    ethylene carbonate 380.96
    cyrene 177.32
    2-ethoxyethyl acetate 195.44
    2-ethylhexyl acetate 172.25
    1,2,4-trichlorobenzene 436.51
    4-methylpyridine 413.01
    dibutyl ether 98.41
    2,6-dimethyl-4-heptanol 59.76
    DEF 350.3
    dimethyl isosorbide 269.28
    tetrachloroethylene 962.77
    eugenol 138.55
    triacetin 180.36
    span 80 93.71
    1,4-butanediol 52.15
    1,1-dichloroethane 870.91
    2-methyl-1-pentanol 83.8
    methyl formate 296.21
    2-methyl-1-butanol 87.6
    n-decane 18.69
    butyronitrile 210.94
    3,7-dimethyl-1-octanol 56.18
    1-chlorooctane 69.68
    1-chlorotetradecane 33.32
    n-nonane 17.98
    undecane 14.56
    tert-butylcyclohexane 35.85
    cyclooctane 40.31
    cyclopentanol 212.21
    tetrahydropyran 563.89
    tert-amyl methyl ether 164.38
    2,5,8-trioxanonane 231.49
    1-hexene 76.95
    2-isopropoxyethanol 146.96
    2,2,2-trifluoroethanol 157.32
    methyl butyrate 312.0

    Scent© AI

1 3

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
Zingiber cassumunar root (Indonesia) 1 Zingiber cassumunar Roxb., fam. Zingiberaceae 0.6%
Zingiber cassumunar root (Indonesia) 2 Zingiber cassumunar Roxb., fam. Zingiberaceae 0.5%