3-Ethyl-2-methyl-1,3-hexadiene

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  • Identifiers

    CAS number
    61142-36-7

    Molecular formula
    C9H16

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

    Safety labels

  • Odor profile

    Fragrance
    Herbal 73.18%
    Citrus 58.5%
    Woody 52.06%
    Terpenic 46.95%
    Fresh 45.67%
    Floral 44.4%
    Lemon 41.01%
    Sweet 39.18%
    Spicy 38.85%
    Lavender 36.68%

     

    Flavor
    Citrus 36.96%
    Herbal 33.7%
    Woody 32.37%
    Herb 29.11%
    Terpene 27.31%
    Spicy 26.89%
    Wood 26.11%
    Oriental 22.65%
    Balsam 22.52%
    Diterpene 22.1%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.2

    pKa est.
    10.44 (weak base)

    Molecular weight
    124.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    137°C

    Flash point

    • 27.49 ˚C est.

  • Synonyms

    • 3-ETHYL-2-METHYL-1,3-HEXADIENE
    • 61142-36-7
    • RefChem:1067752
    • 1,3-Hexadiene, 3-ethyl-2-methyl-
    • 3-ETHYL-2-METHYLHEXA-1,3-DIENE
    • 3-ETHYL-2-METHYL-1,3-HEXADIEN
    • starbld0031057
    • SCHEMBL8051396
    • ICVZMTIGTXBIHI-VQHVLOKHSA-N
    • 3-ethyl-2-methyl-1,3- hexadiene
    • (3e)3-ethyl-2-methyl-1,3-hexadiene
    • (3E)-3-Ethyl-2-methyl-1,3-hexadiene
    • 1,3-Hexadiene, 3-ethyl-2-methyl-

  • Applications

    3-Ethyl-2-methyl-1,3-hexadiene is a conjugated diene that functions as an industrial intermediate and building block for specialty chemicals. Potential applications include use as a dienic component in polymer synthesis for specialty polymers; a precursor for fragrance-related compounds and cosmetic formulations; a reactive diluent or monomer in coatings and inks; and a platform for further industrial synthesis to generate other intermediates.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 984.67
    methanol 696.03
    isopropanol 1086.93
    water 0.1
    ethyl acetate 1485.26
    n-propanol 1081.06
    acetone 1514.64
    n-butanol 1401.88
    acetonitrile 1055.1
    DMF 1025.83
    toluene 1514.33
    isobutanol 1018.41
    1,4-dioxane 2792.81
    methyl acetate 1073.03
    THF 4317.33
    2-butanone 1526.63
    n-pentanol 1013.32
    sec-butanol 1308.96
    n-hexane 2692.24
    ethylene glycol 66.54
    NMP 1427.41
    cyclohexane 2288.01
    DMSO 1042.94
    n-butyl acetate 3344.53
    n-octanol 1130.12
    chloroform 2817.45
    n-propyl acetate 1190.51
    acetic acid 374.22
    dichloromethane 2465.12
    cyclohexanone 2451.53
    propylene glycol 133.74
    isopropyl acetate 1109.9
    DMAc 835.09
    2-ethoxyethanol 688.42
    isopentanol 1432.65
    n-heptane 2280.01
    ethyl formate 602.98
    1,2-dichloroethane 1762.92
    n-hexanol 2685.76
    2-methoxyethanol 872.11
    isobutyl acetate 888.82
    tetrachloromethane 1079.79
    n-pentyl acetate 1309.11
    transcutol 2246.24
    n-heptanol 1031.47
    ethylbenzene 869.32
    MIBK 1094.44
    2-propoxyethanol 1862.06
    tert-butanol 1837.8
    MTBE 3106.53
    2-butoxyethanol 922.67
    propionic acid 448.73
    o-xylene 807.86
    formic acid 49.44
    diethyl ether 3387.94
    m-xylene 1019.25
    p-xylene 885.34
    chlorobenzene 1216.86
    dimethyl carbonate 275.26
    n-octane 713.36
    formamide 83.47
    cyclopentanone 2162.24
    2-pentanone 1601.4
    anisole 980.36
    cyclopentyl methyl ether 2710.36
    gamma-butyrolactone 1660.57
    1-methoxy-2-propanol 887.9
    pyridine 1705.75
    3-pentanone 1240.04
    furfural 1050.25
    n-dodecane 323.7
    diethylene glycol 526.22
    diisopropyl ether 1440.7
    tert-amyl alcohol 1687.77
    acetylacetone 1050.1
    n-hexadecane 376.1
    acetophenone 647.64
    methyl propionate 877.77
    isopentyl acetate 2483.01
    trichloroethylene 2228.9
    n-nonanol 938.3
    cyclohexanol 1593.29
    benzyl alcohol 514.16
    2-ethylhexanol 2189.72
    isooctanol 900.07
    dipropyl ether 3543.36
    1,2-dichlorobenzene 1000.04
    ethyl lactate 303.81
    propylene carbonate 1000.02
    n-methylformamide 358.93
    2-pentanol 1386.0
    n-pentane 1735.0
    1-propoxy-2-propanol 1821.78
    1-methoxy-2-propyl acetate 1334.08
    2-(2-methoxypropoxy) propanol 767.6
    mesitylene 729.99
    ε-caprolactone 1797.48
    p-cymene 841.55
    epichlorohydrin 2172.06
    1,1,1-trichloroethane 2434.62
    2-aminoethanol 197.26
    morpholine-4-carbaldehyde 1242.53
    sulfolane 1815.52
    2,2,4-trimethylpentane 609.6
    2-methyltetrahydrofuran 4083.27
    n-hexyl acetate 1655.01
    isooctane 573.19
    2-(2-butoxyethoxy)ethanol 1082.84
    sec-butyl acetate 837.19
    tert-butyl acetate 1379.21
    decalin 849.52
    glycerin 155.79
    diglyme 1704.17
    acrylic acid 268.48
    isopropyl myristate 771.45
    n-butyric acid 1064.43
    acetyl acetate 588.12
    di(2-ethylhexyl) phthalate 441.57
    ethyl propionate 970.44
    nitromethane 595.6
    1,2-diethoxyethane 2277.89
    benzonitrile 879.15
    trioctyl phosphate 427.34
    1-bromopropane 2602.17
    gamma-valerolactone 1847.86
    n-decanol 709.77
    triethyl phosphate 515.6
    4-methyl-2-pentanol 864.98
    propionitrile 1232.78
    vinylene carbonate 715.63
    1,1,2-trichlorotrifluoroethane 806.77
    DMS 603.08
    cumene 595.71
    2-octanol 931.49
    2-hexanone 1498.03
    octyl acetate 869.68
    limonene 1699.86
    1,2-dimethoxyethane 1959.37
    ethyl orthosilicate 589.51
    tributyl phosphate 513.4
    diacetone alcohol 935.99
    N,N-dimethylaniline 708.87
    acrylonitrile 817.73
    aniline 868.32
    1,3-propanediol 406.58
    bromobenzene 1526.97
    dibromomethane 2358.93
    1,1,2,2-tetrachloroethane 2082.86
    2-methyl-cyclohexyl acetate 1108.7
    tetrabutyl urea 644.59
    diisobutyl methanol 1125.39
    2-phenylethanol 917.07
    styrene 963.93
    dioctyl adipate 697.35
    dimethyl sulfate 359.04
    ethyl butyrate 1724.35
    methyl lactate 260.67
    butyl lactate 603.01
    diethyl carbonate 794.05
    propanediol butyl ether 607.04
    triethyl orthoformate 1062.12
    p-tert-butyltoluene 826.26
    methyl 4-tert-butylbenzoate 734.29
    morpholine 2831.86
    tert-butylamine 1794.19
    n-dodecanol 571.21
    dimethoxymethane 1093.26
    ethylene carbonate 724.93
    cyrene 500.72
    2-ethoxyethyl acetate 1063.6
    2-ethylhexyl acetate 2307.81
    1,2,4-trichlorobenzene 1016.32
    4-methylpyridine 1973.93
    dibutyl ether 2365.79
    2,6-dimethyl-4-heptanol 1125.39
    DEF 1430.93
    dimethyl isosorbide 1355.33
    tetrachloroethylene 1402.09
    eugenol 596.12
    triacetin 687.38
    span 80 803.49
    1,4-butanediol 176.53
    1,1-dichloroethane 2250.18
    2-methyl-1-pentanol 1081.14
    methyl formate 296.47
    2-methyl-1-butanol 1362.9
    n-decane 628.23
    butyronitrile 1772.77
    3,7-dimethyl-1-octanol 1171.81
    1-chlorooctane 1376.84
    1-chlorotetradecane 510.27
    n-nonane 805.08
    undecane 422.59
    tert-butylcyclohexane 875.76
    cyclooctane 1043.75
    cyclopentanol 1301.02
    tetrahydropyran 4531.59
    tert-amyl methyl ether 2238.6
    2,5,8-trioxanonane 1136.62
    1-hexene 3550.89
    2-isopropoxyethanol 652.77
    2,2,2-trifluoroethanol 89.88
    methyl butyrate 1225.59

    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