6-Methyl-3-hepten-2-one, (3E)-

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  • Identifiers

    CAS number
    20859-10-3

    Molecular formula
    C8H14O

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

  • Odor profile

    Fragrance
    Fruity 85.33%
    Herbal 67.58%
    Green 64.36%
    Ketonic 61.43%
    Sweet 58.42%
    Spicy 49.96%
    Fatty 48.59%
    Oily 47.91%
    Cheesy 47.44%
    Earthy 47.32%

     

    Flavor
    Fruity 63.65%
    Sweet 46.78%
    Floral 40.44%
    Green 36.39%
    Herbal 34.71%
    Spicy 30.53%
    Tropical 29.89%
    Fruit 27.02%
    Berry 26.22%
    Mushroom 26.0%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    8.55 (weak base)

    Molecular weight
    126.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    176°C

    Flash point

    • 55.5 ˚C est.

    Solubility expt.

    • insoluble in water; soluble in fats and non-polar solvents
    • Miscible at room temperature (in ethanol)

  • Synonyms

    • (E)-6-methylhept-3-en-2-one
    • 20859-10-3
    • 6-Methyl-3-hepten-2-one
    • 2009-74-7
    • 3-Hepten-2-one, 6-methyl-
    • 6 methyl 3 hepten 2 one
    • (3E)-6-methylhept-3-en-2-one
    • 6-Methyl-3-hepten-2-one, trans-
    • 3-Hepten-2-one, 6-methyl-, (3E)-
    • (3E)-6-methyl-3-hepten-2-one
    • 6-methylhept-3-en-2-one
    • 2-Methyl-4-hepten-6-one
    • UCK6O61TJ3
    • 6-Methyl-3-hepten-2-one, (3E)-
    • 3-Hepten-2-one, 6-methyl-, (E)-
    • DTXSID60174973
    • DTXSID50862812
    • 3-Hepten-2-one,6-methyl-,(3E)-
    • UNII-UCK6O61TJ3
    • DTXCID9097464
    • DTXCID40811531
    • CHEBI:172024
    • RSNMTAYSENLHOW-GQCTYLIASA-N
    • (E)-6-methyl-hept-3-en-2-one
    • AKOS006241607
    • NS00021843
    • EN300-1830553
    • Q27291021
    • 606-433-7
    • 606-660-1

  • Applications

    6-Methyl-3-hepten-2-one, (3E)- (CAS 20859-10-3) is an aroma chemical with fruity and green notes used as a fragrance ingredient in perfumery and cosmetics/personal care; it is also evaluated for flavor/aroma applications in limited food contexts; it is employed in household products and cleaning formulations as an odorant; it may serve as an intermediate in the synthesis of other aroma compounds; and it can be used as a fragrance additive in polymers/plastics in certain formulations, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 378.72
    methanol 356.98
    isopropanol 314.95
    water 1.37
    ethyl acetate 195.97
    n-propanol 274.24
    acetone 287.3
    n-butanol 306.8
    acetonitrile 188.04
    DMF 274.89
    toluene 97.42
    isobutanol 210.96
    1,4-dioxane 476.04
    methyl acetate 173.33
    THF 724.12
    2-butanone 198.73
    n-pentanol 176.92
    sec-butanol 244.3
    n-hexane 105.66
    ethylene glycol 87.12
    NMP 360.34
    cyclohexane 136.47
    DMSO 265.49
    n-butyl acetate 270.08
    n-octanol 189.17
    chloroform 665.87
    n-propyl acetate 131.69
    acetic acid 345.05
    dichloromethane 432.18
    cyclohexanone 392.32
    propylene glycol 160.32
    isopropyl acetate 126.78
    DMAc 224.51
    2-ethoxyethanol 177.83
    isopentanol 241.55
    n-heptane 107.32
    ethyl formate 136.66
    1,2-dichloroethane 219.24
    n-hexanol 407.86
    2-methoxyethanol 337.45
    isobutyl acetate 101.09
    tetrachloromethane 127.59
    n-pentyl acetate 138.35
    transcutol 755.1
    n-heptanol 154.28
    ethylbenzene 77.39
    MIBK 131.3
    2-propoxyethanol 402.51
    tert-butanol 384.06
    MTBE 215.93
    2-butoxyethanol 205.09
    propionic acid 223.55
    o-xylene 84.57
    formic acid 85.29
    diethyl ether 209.72
    m-xylene 90.11
    p-xylene 98.77
    chlorobenzene 147.53
    dimethyl carbonate 57.07
    n-octane 31.34
    formamide 82.36
    cyclopentanone 395.37
    2-pentanone 189.87
    anisole 140.21
    cyclopentyl methyl ether 278.32
    gamma-butyrolactone 399.44
    1-methoxy-2-propanol 272.11
    pyridine 253.88
    3-pentanone 125.23
    furfural 327.08
    n-dodecane 27.6
    diethylene glycol 256.79
    diisopropyl ether 81.85
    tert-amyl alcohol 275.16
    acetylacetone 197.32
    n-hexadecane 30.18
    acetophenone 129.6
    methyl propionate 135.04
    isopentyl acetate 240.64
    trichloroethylene 435.5
    n-nonanol 158.13
    cyclohexanol 297.41
    benzyl alcohol 116.63
    2-ethylhexanol 229.31
    isooctanol 116.32
    dipropyl ether 217.54
    1,2-dichlorobenzene 146.18
    ethyl lactate 85.01
    propylene carbonate 275.06
    n-methylformamide 126.81
    2-pentanol 198.34
    n-pentane 86.58
    1-propoxy-2-propanol 328.49
    1-methoxy-2-propyl acetate 226.98
    2-(2-methoxypropoxy) propanol 238.63
    mesitylene 67.84
    ε-caprolactone 326.45
    p-cymene 96.15
    epichlorohydrin 357.49
    1,1,1-trichloroethane 275.61
    2-aminoethanol 176.68
    morpholine-4-carbaldehyde 373.08
    sulfolane 446.93
    2,2,4-trimethylpentane 41.46
    2-methyltetrahydrofuran 497.46
    n-hexyl acetate 261.38
    isooctane 34.48
    2-(2-butoxyethoxy)ethanol 318.09
    sec-butyl acetate 95.53
    tert-butyl acetate 161.16
    decalin 59.46
    glycerin 179.25
    diglyme 414.14
    acrylic acid 181.18
    isopropyl myristate 114.6
    n-butyric acid 329.15
    acetyl acetate 137.39
    di(2-ethylhexyl) phthalate 119.98
    ethyl propionate 114.02
    nitromethane 285.89
    1,2-diethoxyethane 241.62
    benzonitrile 173.79
    trioctyl phosphate 94.62
    1-bromopropane 193.15
    gamma-valerolactone 457.66
    n-decanol 119.75
    triethyl phosphate 97.54
    4-methyl-2-pentanol 120.11
    propionitrile 160.56
    vinylene carbonate 222.43
    1,1,2-trichlorotrifluoroethane 305.98
    DMS 155.69
    cumene 65.7
    2-octanol 112.46
    2-hexanone 155.64
    octyl acetate 148.19
    limonene 164.9
    1,2-dimethoxyethane 303.27
    ethyl orthosilicate 96.66
    tributyl phosphate 115.44
    diacetone alcohol 211.24
    N,N-dimethylaniline 108.28
    acrylonitrile 160.44
    aniline 135.28
    1,3-propanediol 230.85
    bromobenzene 143.64
    dibromomethane 327.64
    1,1,2,2-tetrachloroethane 382.09
    2-methyl-cyclohexyl acetate 173.47
    tetrabutyl urea 135.31
    diisobutyl methanol 128.48
    2-phenylethanol 179.06
    styrene 85.89
    dioctyl adipate 173.55
    dimethyl sulfate 88.57
    ethyl butyrate 170.3
    methyl lactate 104.41
    butyl lactate 144.5
    diethyl carbonate 124.05
    propanediol butyl ether 256.46
    triethyl orthoformate 136.62
    p-tert-butyltoluene 97.81
    methyl 4-tert-butylbenzoate 170.63
    morpholine 526.18
    tert-butylamine 274.02
    n-dodecanol 94.27
    dimethoxymethane 176.09
    ethylene carbonate 185.75
    cyrene 175.66
    2-ethoxyethyl acetate 168.89
    2-ethylhexyl acetate 193.96
    1,2,4-trichlorobenzene 184.63
    4-methylpyridine 233.25
    dibutyl ether 186.32
    2,6-dimethyl-4-heptanol 128.48
    DEF 176.32
    dimethyl isosorbide 365.6
    tetrachloroethylene 249.39
    eugenol 157.46
    triacetin 224.41
    span 80 280.08
    1,4-butanediol 91.09
    1,1-dichloroethane 266.12
    2-methyl-1-pentanol 150.11
    methyl formate 101.46
    2-methyl-1-butanol 212.12
    n-decane 42.58
    butyronitrile 230.62
    3,7-dimethyl-1-octanol 179.24
    1-chlorooctane 112.84
    1-chlorotetradecane 55.12
    n-nonane 42.82
    undecane 33.08
    tert-butylcyclohexane 57.65
    cyclooctane 49.25
    cyclopentanol 310.53
    tetrahydropyran 498.35
    tert-amyl methyl ether 170.69
    2,5,8-trioxanonane 326.25
    1-hexene 181.09
    2-isopropoxyethanol 138.81
    2,2,2-trifluoroethanol 95.63
    methyl butyrate 154.46

    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