3,4-Dimethylhex-3-en-2-one

Overview IFRA Request a quote

  • Identifiers

    CAS number
    20685-45-4

    Molecular formula
    C8H14O

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

    Safety labels

    Flammable
    Flammable

    Acute Toxic
    Acute Toxic

  • Odor profile

    Fragrance
    Ketonic 50.17%
    Herbal 44.17%
    Fruity 43.29%
    Mint 38.04%
    Spicy 37.92%
    Camphoreous 33.0%
    Pungent 29.78%
    Ethereal 28.1%
    Woody 27.0%
    Fresh 26.35%

     

    Flavor
    Woody 48.19%
    Herbal 46.34%
    Green 45.16%
    Fruity 41.15%
    Sweet 39.42%
    Earthy 37.88%
    Citrus 36.51%
    Spicy 36.5%
    Floral 31.85%
    Herb 31.17%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    9.55 (weak base)

    Molecular weight
    126.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    161°C

    Flash point

    • 47.9 ˚C est.

  • Synonyms

    • EINECS 216-656-8
    • 3-Hexen-2-one, 3,4-dimethyl-, (Z)-
    • 20685-45-4
    • 3,4-Dimethylhex-3-en-2-one
    • 3-Hexen-2-one, 3,4-dimethyl-
    • R9BU5K6SKC
    • 3,4-DIMETHYL-3-HEXEN-2-ONE (CIS)
    • SCHEMBL2030603
    • DTXSID20862723
    • WRHRFVOAEDXVPC-SREVYHEPSA-N
    • (3Z)-3,4-Dimethyl-3-hexen-2-one
    • (3Z)-3,4-Dimethyl-3-hexen-2-one #
    • 3,4-Dimethyl-3-hexen-2-one, (3Z)-
    • 3-Hexen-2-one, 3,4-dimethyl-, (3Z)-
    • (3Z)-3,4-DIMETHYLHEX-3-EN-2-ONE
    • 216-656-8

  • Applications

    3,4-Dimethylhex-3-en-2-one (CAS 20685-45-4) is an organic intermediate with practical applications in aroma chemistry. In perfumery and cosmetics, it is commonly used as a fragrance ingredient or fragrance precursor, providing feedstock for the synthesis of other aroma compounds and potentially acting as a mild fixative in formulations. In industrial manufacturing and synthetic chemistry, it serves as a building block for the preparation of aroma-related compounds or specialty materials, and can function as a precursor for functional linkages in polymer systems, coatings, and inks.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2202.14
    methanol 2680.73
    isopropanol 2116.91
    water 15.54
    ethyl acetate 1101.42
    n-propanol 2131.85
    acetone 1228.58
    n-butanol 1786.2
    acetonitrile 1896.43
    DMF 1532.48
    toluene 767.57
    isobutanol 1604.09
    1,4-dioxane 2924.14
    methyl acetate 1261.66
    THF 2556.68
    2-butanone 1339.96
    n-pentanol 1255.78
    sec-butanol 1935.12
    n-hexane 654.64
    ethylene glycol 445.71
    NMP 1314.13
    cyclohexane 560.15
    DMSO 1054.61
    n-butyl acetate 778.87
    n-octanol 724.94
    chloroform 3513.64
    n-propyl acetate 601.52
    acetic acid 982.77
    dichloromethane 2770.58
    cyclohexanone 1711.35
    propylene glycol 594.61
    isopropyl acetate 634.81
    DMAc 972.04
    2-ethoxyethanol 1292.9
    isopentanol 1336.08
    n-heptane 284.28
    ethyl formate 689.88
    1,2-dichloroethane 1666.79
    n-hexanol 1406.43
    2-methoxyethanol 1841.98
    isobutyl acetate 405.1
    tetrachloromethane 1081.97
    n-pentyl acetate 618.72
    transcutol 2013.97
    n-heptanol 687.0
    ethylbenzene 562.19
    MIBK 603.41
    2-propoxyethanol 1571.28
    tert-butanol 2295.43
    MTBE 1746.7
    2-butoxyethanol 839.86
    propionic acid 1132.21
    o-xylene 547.87
    formic acid 420.64
    diethyl ether 1739.38
    m-xylene 543.54
    p-xylene 682.25
    chlorobenzene 924.69
    dimethyl carbonate 252.28
    n-octane 152.18
    formamide 526.86
    cyclopentanone 1629.34
    2-pentanone 1003.2
    anisole 853.87
    cyclopentyl methyl ether 1330.77
    gamma-butyrolactone 1570.92
    1-methoxy-2-propanol 1367.32
    pyridine 1466.56
    3-pentanone 812.11
    furfural 1278.91
    n-dodecane 93.24
    diethylene glycol 946.95
    diisopropyl ether 513.38
    tert-amyl alcohol 1877.01
    acetylacetone 759.06
    n-hexadecane 104.85
    acetophenone 597.59
    methyl propionate 804.25
    isopentyl acetate 705.39
    trichloroethylene 2396.53
    n-nonanol 591.19
    cyclohexanol 1456.26
    benzyl alcohol 705.96
    2-ethylhexanol 743.58
    isooctanol 516.48
    dipropyl ether 789.35
    1,2-dichlorobenzene 778.98
    ethyl lactate 300.25
    propylene carbonate 713.94
    n-methylformamide 1000.47
    2-pentanol 1289.52
    n-pentane 489.35
    1-propoxy-2-propanol 980.63
    1-methoxy-2-propyl acetate 623.72
    2-(2-methoxypropoxy) propanol 554.47
    mesitylene 361.94
    ε-caprolactone 1376.01
    p-cymene 310.76
    epichlorohydrin 1892.59
    1,1,1-trichloroethane 2018.46
    2-aminoethanol 988.82
    morpholine-4-carbaldehyde 1570.88
    sulfolane 1489.22
    2,2,4-trimethylpentane 203.19
    2-methyltetrahydrofuran 2232.83
    n-hexyl acetate 954.88
    isooctane 153.51
    2-(2-butoxyethoxy)ethanol 839.79
    sec-butyl acetate 467.96
    tert-butyl acetate 701.89
    decalin 276.74
    glycerin 590.61
    diglyme 1328.85
    acrylic acid 782.55
    isopropyl myristate 323.07
    n-butyric acid 1156.37
    acetyl acetate 523.16
    di(2-ethylhexyl) phthalate 250.36
    ethyl propionate 589.88
    nitromethane 1358.94
    1,2-diethoxyethane 977.04
    benzonitrile 898.68
    trioctyl phosphate 208.51
    1-bromopropane 1551.16
    gamma-valerolactone 1902.21
    n-decanol 407.55
    triethyl phosphate 254.98
    4-methyl-2-pentanol 614.86
    propionitrile 1635.7
    vinylene carbonate 686.25
    1,1,2-trichlorotrifluoroethane 989.31
    DMS 482.5
    cumene 410.78
    2-octanol 551.65
    2-hexanone 820.15
    octyl acetate 418.83
    limonene 479.48
    1,2-dimethoxyethane 1676.58
    ethyl orthosilicate 274.34
    tributyl phosphate 236.17
    diacetone alcohol 774.06
    N,N-dimethylaniline 587.23
    acrylonitrile 1557.25
    aniline 978.19
    1,3-propanediol 1229.63
    bromobenzene 938.19
    dibromomethane 2098.47
    1,1,2,2-tetrachloroethane 2091.05
    2-methyl-cyclohexyl acetate 441.18
    tetrabutyl urea 288.1
    diisobutyl methanol 369.12
    2-phenylethanol 760.07
    styrene 608.07
    dioctyl adipate 348.25
    dimethyl sulfate 374.76
    ethyl butyrate 535.32
    methyl lactate 369.12
    butyl lactate 379.7
    diethyl carbonate 327.33
    propanediol butyl ether 636.47
    triethyl orthoformate 383.96
    p-tert-butyltoluene 317.22
    methyl 4-tert-butylbenzoate 483.86
    morpholine 3062.14
    tert-butylamine 1672.0
    n-dodecanol 303.08
    dimethoxymethane 935.33
    ethylene carbonate 619.05
    cyrene 436.88
    2-ethoxyethyl acetate 674.46
    2-ethylhexyl acetate 567.36
    1,2,4-trichlorobenzene 888.81
    4-methylpyridine 1638.5
    dibutyl ether 770.43
    2,6-dimethyl-4-heptanol 369.12
    DEF 1061.02
    dimethyl isosorbide 767.37
    tetrachloroethylene 1525.59
    eugenol 507.67
    triacetin 480.7
    span 80 531.97
    1,4-butanediol 558.56
    1,1-dichloroethane 2182.98
    2-methyl-1-pentanol 1005.15
    methyl formate 637.14
    2-methyl-1-butanol 1419.46
    n-decane 175.72
    butyronitrile 1443.22
    3,7-dimethyl-1-octanol 577.33
    1-chlorooctane 520.94
    1-chlorotetradecane 193.47
    n-nonane 192.26
    undecane 121.44
    tert-butylcyclohexane 303.92
    cyclooctane 192.06
    cyclopentanol 1581.27
    tetrahydropyran 2558.93
    tert-amyl methyl ether 1130.01
    2,5,8-trioxanonane 782.6
    1-hexene 1254.82
    2-isopropoxyethanol 908.23
    2,2,2-trifluoroethanol 373.88
    methyl butyrate 742.43

    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