5-Methyl-1-hexen-3-one

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  • Identifiers

    CAS number
    2177-32-4

    Molecular formula
    C7H12O

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

  • Odor profile

    Fragrance
    Pungent 54.09%
    Green 50.09%
    Fruity 46.8%
    Herbal 46.2%
    Metallic 45.51%
    Ethereal 39.56%
    Sweet 39.51%
    Earthy 38.1%
    Ketonic 36.22%
    Cheesy 34.4%

     

    Flavor
    Fruity 54.68%
    Sweet 34.19%
    Berry 29.0%
    Cheese 26.34%
    Tropical 25.52%
    Butter 24.89%
    Green 24.64%
    Pungent 24.19%
    Herbal 23.16%
    Ethereal 22.67%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    8.47 (weak base)

    Molecular weight
    112.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    137°C

    Flash point

    • 22.91 ˚C est.

  • Synonyms

    • 5-Methyl-1-hexen-3-one
    • 5-methylhex-1-en-3-one
    • 2177-32-4
    • 1-Hexen-3-one, 5-methyl-
    • isobutyl vinyl ketone
    • DTXSID80176171
    • iso-Butyl Vinyl Ketone (Stabilized with 1% BHT)
    • 5-Methyl-1-hexen-3-one; 5-Methyl-3-oxo-1-hexene; Isobutyl Vinyl Ketone; Vinyl Isobutyl Ketone; 5-Methylhex-1-en-3-one
    • 5-methyl-hex-1-en-3-one
    • SCHEMBL98033
    • DTXCID7098662
    • CHEBI:195667
    • CMXNFXBFNYHFAL-UHFFFAOYSA-N
    • CAA17732
    • LMFA12000087
    • AKOS014915229
    • CS-0449789
    • Iso-butyl vinyl ketone (stabilized with BHT)
    • EN300-260414
    • F8884-0575
    • iso-Butyl Vinyl Ketone (Stabilized with 1per cent BHT)

  • Applications

    5-Methyl-1-hexen-3-one (CAS 2177-32-4) is used primarily as an odorant and fragrance intermediate in perfumery, and can serve as a versatile building block for synthesizing more complex aroma compounds; it may also function as a flavor precursor in flavor applications; in cosmetics and personal care, it appears as a fragrance ingredient in perfumes, skincare products, and cleansing products; in household cleaning products, it provides scent for detergents and cleaners; in industrial manufacturing, it is used as an intermediate or building block in the synthesis of specialty chemicals and aroma compounds; and it may be considered as a reactive intermediate in coatings and inks formulations requiring a specific odor profile.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 117.23
    methanol 163.51
    isopropanol 145.76
    water 1.98
    ethyl acetate 152.75
    n-propanol 148.65
    acetone 223.05
    n-butanol 173.31
    acetonitrile 135.71
    DMF 251.56
    toluene 97.67
    isobutanol 162.96
    1,4-dioxane 248.33
    methyl acetate 166.3
    THF 478.48
    2-butanone 210.24
    n-pentanol 138.33
    sec-butanol 186.88
    n-hexane 154.2
    ethylene glycol 48.17
    NMP 498.68
    cyclohexane 109.94
    DMSO 209.27
    n-butyl acetate 264.07
    n-octanol 215.21
    chloroform 522.7
    n-propyl acetate 137.3
    acetic acid 206.05
    dichloromethane 314.58
    cyclohexanone 392.56
    propylene glycol 90.78
    isopropyl acetate 130.13
    DMAc 276.8
    2-ethoxyethanol 118.63
    isopentanol 194.22
    n-heptane 104.19
    ethyl formate 108.07
    1,2-dichloroethane 196.19
    n-hexanol 362.55
    2-methoxyethanol 172.39
    isobutyl acetate 135.4
    tetrachloromethane 111.09
    n-pentyl acetate 169.83
    transcutol 502.72
    n-heptanol 170.2
    ethylbenzene 108.13
    MIBK 170.46
    2-propoxyethanol 298.93
    tert-butanol 289.42
    MTBE 240.56
    2-butoxyethanol 176.86
    propionic acid 196.09
    o-xylene 115.29
    formic acid 48.23
    diethyl ether 149.49
    m-xylene 117.3
    p-xylene 148.69
    chlorobenzene 185.37
    dimethyl carbonate 68.37
    n-octane 45.51
    formamide 34.17
    cyclopentanone 456.91
    2-pentanone 196.92
    anisole 167.73
    cyclopentyl methyl ether 281.9
    gamma-butyrolactone 463.27
    1-methoxy-2-propanol 186.13
    pyridine 188.23
    3-pentanone 158.62
    furfural 346.57
    n-dodecane 41.87
    diethylene glycol 182.74
    diisopropyl ether 101.91
    tert-amyl alcohol 273.03
    acetylacetone 213.87
    n-hexadecane 45.7
    acetophenone 176.87
    methyl propionate 135.57
    isopentyl acetate 291.96
    trichloroethylene 449.88
    n-nonanol 183.97
    cyclohexanol 238.22
    benzyl alcohol 130.02
    2-ethylhexanol 263.02
    isooctanol 157.37
    dipropyl ether 186.89
    1,2-dichlorobenzene 205.34
    ethyl lactate 114.43
    propylene carbonate 317.26
    n-methylformamide 93.47
    2-pentanol 162.19
    n-pentane 81.82
    1-propoxy-2-propanol 284.64
    1-methoxy-2-propyl acetate 236.2
    2-(2-methoxypropoxy) propanol 261.21
    mesitylene 106.53
    ε-caprolactone 337.26
    p-cymene 121.45
    epichlorohydrin 321.6
    1,1,1-trichloroethane 328.56
    2-aminoethanol 83.09
    morpholine-4-carbaldehyde 320.65
    sulfolane 620.96
    2,2,4-trimethylpentane 64.8
    2-methyltetrahydrofuran 389.83
    n-hexyl acetate 321.03
    isooctane 56.84
    2-(2-butoxyethoxy)ethanol 278.2
    sec-butyl acetate 121.73
    tert-butyl acetate 204.7
    decalin 82.34
    glycerin 120.81
    diglyme 362.73
    acrylic acid 179.68
    isopropyl myristate 160.53
    n-butyric acid 253.51
    acetyl acetate 118.99
    di(2-ethylhexyl) phthalate 139.31
    ethyl propionate 129.5
    nitromethane 225.98
    1,2-diethoxyethane 185.84
    benzonitrile 189.24
    trioctyl phosphate 123.08
    1-bromopropane 175.49
    gamma-valerolactone 426.75
    n-decanol 147.84
    triethyl phosphate 118.73
    4-methyl-2-pentanol 137.35
    propionitrile 148.41
    vinylene carbonate 246.25
    1,1,2-trichlorotrifluoroethane 284.72
    DMS 201.08
    cumene 105.4
    2-octanol 149.79
    2-hexanone 195.37
    octyl acetate 188.25
    limonene 192.66
    1,2-dimethoxyethane 245.93
    ethyl orthosilicate 121.13
    tributyl phosphate 144.06
    diacetone alcohol 243.12
    N,N-dimethylaniline 154.0
    acrylonitrile 151.83
    aniline 116.19
    1,3-propanediol 113.8
    bromobenzene 195.4
    dibromomethane 251.68
    1,1,2,2-tetrachloroethane 424.08
    2-methyl-cyclohexyl acetate 234.71
    tetrabutyl urea 179.71
    diisobutyl methanol 165.24
    2-phenylethanol 199.38
    styrene 112.58
    dioctyl adipate 201.12
    dimethyl sulfate 138.35
    ethyl butyrate 179.49
    methyl lactate 124.76
    butyl lactate 169.67
    diethyl carbonate 132.34
    propanediol butyl ether 233.9
    triethyl orthoformate 152.72
    p-tert-butyltoluene 124.74
    methyl 4-tert-butylbenzoate 242.39
    morpholine 249.54
    tert-butylamine 223.81
    n-dodecanol 125.01
    dimethoxymethane 131.06
    ethylene carbonate 189.0
    cyrene 204.78
    2-ethoxyethyl acetate 165.03
    2-ethylhexyl acetate 235.41
    1,2,4-trichlorobenzene 253.78
    4-methylpyridine 219.61
    dibutyl ether 201.93
    2,6-dimethyl-4-heptanol 165.24
    DEF 193.9
    dimethyl isosorbide 397.37
    tetrachloroethylene 273.63
    eugenol 219.98
    triacetin 255.53
    span 80 266.01
    1,4-butanediol 69.11
    1,1-dichloroethane 265.02
    2-methyl-1-pentanol 179.58
    methyl formate 93.91
    2-methyl-1-butanol 187.21
    n-decane 62.75
    butyronitrile 176.87
    3,7-dimethyl-1-octanol 227.94
    1-chlorooctane 177.32
    1-chlorotetradecane 86.03
    n-nonane 67.31
    undecane 50.08
    tert-butylcyclohexane 99.7
    cyclooctane 51.96
    cyclopentanol 247.6
    tetrahydropyran 297.25
    tert-amyl methyl ether 210.07
    2,5,8-trioxanonane 291.52
    1-hexene 231.98
    2-isopropoxyethanol 126.76
    2,2,2-trifluoroethanol 75.34
    methyl butyrate 176.44

    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