2,6-Dimethyl-1,3,6-heptatriene

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  • Identifiers

    CAS number
    19549-86-1

    Molecular formula
    C9H14

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

    Safety labels

  • Odor profile

    Fragrance
    Herbal 63.25%
    Floral 58.78%
    Citrus 58.63%
    Terpenic 46.8%
    Fruity 46.46%
    Woody 44.48%
    Fresh 44.43%
    Tropical 44.41%
    Lemon 43.94%
    Sweet 42.88%

     

    Flavor
    Citrus 34.04%
    Herbal 33.2%
    Spicy 32.08%
    Terpene 30.21%
    Balsam 30.16%
    Woody 28.53%
    Sweet 28.08%
    Balsamic 27.68%
    Herb 26.2%
    Oriental 25.85%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.0

    pKa est.
    9.34 (weak base)

    Molecular weight
    122.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    151°C

    Flash point

    • 30.3 ˚C est.

  • Synonyms

    • 2,6-Dimethyl-1,3,6-heptatriene
    • NSC 123454
    • 19549-86-1
    • (3E)-2,6-dimethylhepta-1,3,6-triene
    • RefChem:83275
    • 928-67-6
    • BEVRACFYDJMTEY-AATRIKPKSA-N
    • AKOS006274073
    • (3E)-2,6-Dimethyl-1,3,6-heptatriene
    • (3E)-2,6-Dimethyl-1,3,6-heptatriene #
    • 928-67-6

  • Applications

    2,6-Dimethyl-1,3,6-heptatriene (CAS 19549-86-1) is a nonpolar hydrocarbon primarily used as an intermediate in specialty organic synthesis. In industry it is commonly evaluated as a building block for fragrance and flavor chemistry, acting as a precursor to aroma compounds or as a scaffold for constructing more complex notes. It is also explored as a reactive monomer or co-monomer for the synthesis of specialty polymers and resin materials, enabling tailored properties. Additional potential applications include use in coatings and inks formulations as a reactive starting material, and its role as a research reagent in R&D settings for synthesis and materials development. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 389.2
    methanol 241.73
    isopropanol 289.3
    water 0.27
    ethyl acetate 307.56
    n-propanol 301.78
    acetone 200.4
    n-butanol 410.32
    acetonitrile 155.61
    DMF 155.52
    toluene 203.11
    isobutanol 200.78
    1,4-dioxane 641.84
    methyl acetate 181.36
    THF 1022.31
    2-butanone 236.72
    n-pentanol 298.53
    sec-butanol 296.54
    n-hexane 318.87
    ethylene glycol 39.31
    NMP 204.52
    cyclohexane 336.48
    DMSO 157.17
    n-butyl acetate 569.51
    n-octanol 318.47
    chloroform 413.09
    n-propyl acetate 204.96
    acetic acid 153.66
    dichloromethane 304.68
    cyclohexanone 336.26
    propylene glycol 91.54
    isopropyl acetate 214.61
    DMAc 192.57
    2-ethoxyethanol 248.73
    isopentanol 308.14
    n-heptane 633.47
    ethyl formate 124.96
    1,2-dichloroethane 178.97
    n-hexanol 824.68
    2-methoxyethanol 339.37
    isobutyl acetate 158.81
    tetrachloromethane 95.03
    n-pentyl acetate 202.01
    transcutol 894.97
    n-heptanol 294.74
    ethylbenzene 128.57
    MIBK 185.47
    2-propoxyethanol 634.38
    tert-butanol 351.18
    MTBE 411.65
    2-butoxyethanol 307.63
    propionic acid 121.84
    o-xylene 123.84
    formic acid 33.39
    diethyl ether 560.12
    m-xylene 149.42
    p-xylene 137.08
    chlorobenzene 142.46
    dimethyl carbonate 53.3
    n-octane 130.09
    formamide 39.71
    cyclopentanone 288.95
    2-pentanone 272.09
    anisole 208.36
    cyclopentyl methyl ether 493.99
    gamma-butyrolactone 227.74
    1-methoxy-2-propanol 309.42
    pyridine 292.75
    3-pentanone 187.2
    furfural 187.95
    n-dodecane 77.89
    diethylene glycol 236.63
    diisopropyl ether 213.55
    tert-amyl alcohol 329.81
    acetylacetone 182.24
    n-hexadecane 84.75
    acetophenone 141.53
    methyl propionate 171.53
    isopentyl acetate 437.8
    trichloroethylene 249.08
    n-nonanol 287.97
    cyclohexanol 317.98
    benzyl alcohol 126.76
    2-ethylhexanol 591.95
    isooctanol 212.12
    dipropyl ether 839.77
    1,2-dichlorobenzene 109.05
    ethyl lactate 89.84
    propylene carbonate 170.09
    n-methylformamide 73.0
    2-pentanol 299.27
    n-pentane 269.91
    1-propoxy-2-propanol 609.25
    1-methoxy-2-propyl acetate 376.18
    2-(2-methoxypropoxy) propanol 286.77
    mesitylene 102.86
    ε-caprolactone 288.41
    p-cymene 179.68
    epichlorohydrin 324.79
    1,1,1-trichloroethane 214.19
    2-aminoethanol 114.67
    morpholine-4-carbaldehyde 292.05
    sulfolane 206.13
    2,2,4-trimethylpentane 93.23
    2-methyltetrahydrofuran 729.29
    n-hexyl acetate 338.09
    isooctane 82.33
    2-(2-butoxyethoxy)ethanol 402.47
    sec-butyl acetate 169.46
    tert-butyl acetate 238.12
    decalin 118.95
    glycerin 91.71
    diglyme 564.2
    acrylic acid 71.49
    isopropyl myristate 176.13
    n-butyric acid 263.77
    acetyl acetate 152.3
    di(2-ethylhexyl) phthalate 130.96
    ethyl propionate 182.61
    nitromethane 124.61
    1,2-diethoxyethane 531.58
    benzonitrile 144.02
    trioctyl phosphate 108.47
    1-bromopropane 307.41
    gamma-valerolactone 337.78
    n-decanol 219.88
    triethyl phosphate 145.55
    4-methyl-2-pentanol 191.29
    propionitrile 167.39
    vinylene carbonate 116.33
    1,1,2-trichlorotrifluoroethane 167.89
    DMS 131.02
    cumene 95.59
    2-octanol 192.86
    2-hexanone 245.56
    octyl acetate 216.98
    limonene 330.23
    1,2-dimethoxyethane 461.81
    ethyl orthosilicate 164.04
    tributyl phosphate 125.82
    diacetone alcohol 222.9
    N,N-dimethylaniline 161.31
    acrylonitrile 110.93
    aniline 179.24
    1,3-propanediol 178.9
    bromobenzene 153.68
    dibromomethane 286.28
    1,1,2,2-tetrachloroethane 243.02
    2-methyl-cyclohexyl acetate 281.45
    tetrabutyl urea 163.65
    diisobutyl methanol 273.66
    2-phenylethanol 250.74
    styrene 144.63
    dioctyl adipate 207.02
    dimethyl sulfate 52.59
    ethyl butyrate 377.72
    methyl lactate 78.47
    butyl lactate 141.44
    diethyl carbonate 203.28
    propanediol butyl ether 222.32
    triethyl orthoformate 294.56
    p-tert-butyltoluene 180.36
    methyl 4-tert-butylbenzoate 175.57
    morpholine 723.91
    tert-butylamine 313.53
    n-dodecanol 177.22
    dimethoxymethane 239.58
    ethylene carbonate 122.0
    cyrene 162.61
    2-ethoxyethyl acetate 213.74
    2-ethylhexyl acetate 384.44
    1,2,4-trichlorobenzene 127.69
    4-methylpyridine 282.91
    dibutyl ether 498.11
    2,6-dimethyl-4-heptanol 273.66
    DEF 248.02
    dimethyl isosorbide 438.08
    tetrachloroethylene 164.47
    eugenol 160.36
    triacetin 196.7
    span 80 326.63
    1,4-butanediol 70.78
    1,1-dichloroethane 215.36
    2-methyl-1-pentanol 245.82
    methyl formate 50.49
    2-methyl-1-butanol 269.1
    n-decane 141.23
    butyronitrile 295.91
    3,7-dimethyl-1-octanol 302.15
    1-chlorooctane 241.42
    1-chlorotetradecane 104.5
    n-nonane 157.42
    undecane 100.49
    tert-butylcyclohexane 117.8
    cyclooctane 161.06
    cyclopentanol 244.92
    tetrahydropyran 862.69
    tert-amyl methyl ether 354.14
    2,5,8-trioxanonane 409.08
    1-hexene 453.27
    2-isopropoxyethanol 206.08
    2,2,2-trifluoroethanol 28.65
    methyl butyrate 215.57

    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