Benzene, 2,4-hexadienyl-

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  • Identifiers

    CAS number
    79482-86-3

    Molecular formula
    C12H14

    SMILES
    CC=CC=CCC1=CC=CC=C1

  • Odor profile

    Green 60.16%
    Sweet 56.38%
    Herbal 50.61%
    Balsamic 44.64%
    Spicy 43.89%
    Woody 38.84%
    Oily 35.58%
    Floral 34.92%
    Citrus 31.47%
    Fatty 31.34%

    Scent© AI

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    8.07 (weak base)

    Molecular weight
    158.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    237°C

    Flash point est.
    103.53 ˚C

  • Synonyms

    • Benzene, 2,4-hexadienyl-
    • DTXSID20342474
    • 79482-86-3
    • p-Propenylallylbenzol
    • DTXCID80293554

  • Applications

    Benzene, 2,4-hexadienyl- (CAS 79482-86-3) is a conjugated aryl diene used primarily as an intermediate and structural building block in organic and materials research: the 2,4-hexadienyl chain conjugated to a phenyl ring enables construction reactions such as Diels–Alder cycloadditions, radical additions, hydrosilylation, and epoxidation on the diene to access polycyclic frameworks and to introduce functionality selectively; it also serves as a model substrate to probe phenyl–diene conjugation effects in mechanism, kinetics, photochemistry, and spectroscopy (UV–Vis, NMR), and as a reference compound/method standard when developing and calibrating GC/MS workflows; in materials contexts, the diene motif provides crosslinkable sites for UV-curable resins/oligomers and can be embedded as a conjugated unit to tune optical/electronic properties of organic materials; in synthesis, it can be selectively transformed (e.g., hydroboration–oxidation, ozonolysis, epoxidation followed by ring opening) to generate families of phenethyl/allyl derivatives that serve as precursors to fine chemicals and functional molecules for discovery research; it is also useful in transition-metal catalyst screening for diene additions or aromatic C–H functionalization.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 448.86
    methanol 276.51
    isopropanol 311.85
    water 0.02
    ethyl acetate 1972.53
    n-propanol 418.0
    acetone 1372.41
    n-butanol 450.67
    acetonitrile 773.41
    DMF 559.83
    toluene 1366.41
    isobutanol 279.58
    1,4-dioxane 2703.66
    methyl acetate 1072.74
    THF 2493.46
    2-butanone 1333.28
    n-pentanol 350.93
    sec-butanol 373.79
    n-hexane 728.87
    ethylene glycol 46.48
    NMP 456.05
    cyclohexane 840.23
    DMSO 1084.22
    n-butyl acetate 1799.44
    n-octanol 172.01
    chloroform 2296.27
    n-propyl acetate 875.34
    acetic acid 270.0
    dichloromethane 2630.65
    cyclohexanone 1262.12
    propylene glycol 93.85
    isopropyl acetate 984.57
    DMAc 575.65
    2-ethoxyethanol 424.4
    isopentanol 407.13
    n-heptane 475.15
    ethyl formate 365.28
    1,2-dichloroethane 2450.86
    n-hexanol 618.76
    2-methoxyethanol 582.41
    isobutyl acetate 558.5
    tetrachloromethane 367.52
    n-pentyl acetate 433.94
    transcutol 2918.16
    n-heptanol 178.27
    ethylbenzene 560.02
    MIBK 698.03
    2-propoxyethanol 788.28
    tert-butanol 484.83
    MTBE 1488.28
    2-butoxyethanol 291.94
    propionic acid 263.23
    o-xylene 465.6
    formic acid 33.49
    diethyl ether 3311.84
    m-xylene 572.09
    p-xylene 468.9
    chlorobenzene 859.06
    dimethyl carbonate 329.57
    n-octane 116.77
    formamide 75.33
    cyclopentanone 1190.01
    2-pentanone 1276.18
    anisole 917.34
    cyclopentyl methyl ether 1448.61
    gamma-butyrolactone 884.1
    1-methoxy-2-propanol 505.93
    pyridine 1801.32
    3-pentanone 1217.0
    furfural 667.73
    n-dodecane 58.21
    diethylene glycol 313.55
    diisopropyl ether 813.34
    tert-amyl alcohol 442.47
    acetylacetone 1169.15
    n-hexadecane 70.72
    acetophenone 530.44
    methyl propionate 1035.42
    isopentyl acetate 1283.17
    trichloroethylene 2706.93
    n-nonanol 171.73
    cyclohexanol 439.3
    benzyl alcohol 283.16
    2-ethylhexanol 580.92
    isooctanol 163.88
    dipropyl ether 2048.43
    1,2-dichlorobenzene 653.23
    ethyl lactate 170.53
    propylene carbonate 515.78
    n-methylformamide 203.95
    2-pentanol 398.18
    n-pentane 438.52
    1-propoxy-2-propanol 747.25
    1-methoxy-2-propyl acetate 1094.67
    2-(2-methoxypropoxy) propanol 433.38
    mesitylene 351.42
    ε-caprolactone 883.42
    p-cymene 287.8
    epichlorohydrin 1756.7
    1,1,1-trichloroethane 1786.67
    2-aminoethanol 111.31
    morpholine-4-carbaldehyde 758.23
    sulfolane 996.64
    2,2,4-trimethylpentane 148.57
    2-methyltetrahydrofuran 1926.67
    n-hexyl acetate 546.52
    isooctane 138.85
    2-(2-butoxyethoxy)ethanol 567.41
    sec-butyl acetate 630.79
    tert-butyl acetate 1007.75
    decalin 303.54
    glycerin 112.62
    diglyme 1333.99
    acrylic acid 178.18
    isopropyl myristate 296.83
    n-butyric acid 530.78
    acetyl acetate 846.59
    di(2-ethylhexyl) phthalate 184.24
    ethyl propionate 878.32
    nitromethane 631.0
    1,2-diethoxyethane 2458.03
    benzonitrile 406.34
    trioctyl phosphate 126.01
    1-bromopropane 2099.64
    gamma-valerolactone 1045.86
    n-decanol 137.15
    triethyl phosphate 334.71
    4-methyl-2-pentanol 246.83
    propionitrile 675.36
    vinylene carbonate 422.92
    1,1,2-trichlorotrifluoroethane 650.73
    DMS 557.97
    cumene 298.98
    2-octanol 123.09
    2-hexanone 905.43
    octyl acetate 295.02
    limonene 562.13
    1,2-dimethoxyethane 1273.54
    ethyl orthosilicate 368.0
    tributyl phosphate 193.68
    diacetone alcohol 542.49
    N,N-dimethylaniline 446.32
    acrylonitrile 556.3
    aniline 634.26
    1,3-propanediol 186.69
    bromobenzene 1192.7
    dibromomethane 2128.99
    1,1,2,2-tetrachloroethane 2262.2
    2-methyl-cyclohexyl acetate 563.61
    tetrabutyl urea 254.07
    diisobutyl methanol 357.89
    2-phenylethanol 431.86
    styrene 801.85
    dioctyl adipate 381.57
    dimethyl sulfate 383.43
    ethyl butyrate 1334.98
    methyl lactate 181.92
    butyl lactate 199.07
    diethyl carbonate 685.81
    propanediol butyl ether 188.4
    triethyl orthoformate 731.74
    p-tert-butyltoluene 277.23
    methyl 4-tert-butylbenzoate 334.74
    morpholine 2137.93
    tert-butylamine 443.06
    n-dodecanol 121.67
    dimethoxymethane 1048.35
    ethylene carbonate 420.45
    cyrene 255.75
    2-ethoxyethyl acetate 692.61
    2-ethylhexyl acetate 1133.32
    1,2,4-trichlorobenzene 747.67
    4-methylpyridine 1377.38
    dibutyl ether 1046.08
    2,6-dimethyl-4-heptanol 357.89
    DEF 1135.84
    dimethyl isosorbide 807.68
    tetrachloroethylene 1268.81
    eugenol 283.05
    triacetin 479.91
    span 80 340.58
    1,4-butanediol 69.15
    1,1-dichloroethane 1757.1
    2-methyl-1-pentanol 368.78
    methyl formate 181.3
    2-methyl-1-butanol 397.03
    n-decane 106.81
    butyronitrile 724.55
    3,7-dimethyl-1-octanol 270.19
    1-chlorooctane 336.44
    1-chlorotetradecane 138.69
    n-nonane 124.16
    undecane 75.12
    tert-butylcyclohexane 260.28
    cyclooctane 338.29
    cyclopentanol 289.45
    tetrahydropyran 2744.86
    tert-amyl methyl ether 1058.3
    2,5,8-trioxanonane 855.05
    1-hexene 1525.0
    2-isopropoxyethanol 356.0
    2,2,2-trifluoroethanol 54.26
    methyl butyrate 902.43

    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
Artemisia scoparia (India) 1 Artemisia scoparia Waldst. & Kit., fam. Asteraceae (Compositae) 0.05%