5-Methyl-3-hexen-2-one

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  • Identifiers

    CAS number
    5166-53-0

    Molecular formula
    C7H12O

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

    Safety labels

    Flammable
    Flammable

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fruity 87.92%
    Ketonic 65.23%
    Sweet 62.28%
    Herbal 53.45%
    Cheesy 51.49%
    Pungent 45.93%
    Green 45.27%
    Ethereal 43.93%
    Spicy 41.81%
    Banana 37.67%

    Scent© AI

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    8.93 (weak base)

    Molecular weight
    112.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    152°C

    Flash point est.
    33.94 ˚C

    Solubility expt.

    • insoluble in water
    • Miscible at room temperature (in ethanol)

  • Synonyms

    • 5-METHYL-3-HEXEN-2-ONE
    • 5166-53-0
    • 3-Hexen-2-one, 5-methyl-
    • (E)-5-methylhex-3-en-2-one
    • 2-Oxo-5-methylhex-3-ene
    • filbert hexenone
    • 5-Methyl-3E-hexen-2-one
    • FEMA No. 3409
    • 1821-29-0
    • BRN 1720101
    • (3E)-5-methylhex-3-en-2-one
    • 8L0NZD2EIQ
    • EINECS 225-950-5
    • isobutylidene acetone
    • (E)-5-Methyl-3-hexen-2-one
    • AI3-22171
    • UNII-8L0NZD2EIQ
    • 3-Hexen-2-one, 5-Me
    • 3-Hexen-2-one, 5-methyl-, (E)-
    • 5-methyl-hex-3-en-2-one
    • (3E)-5-Methyl-3-hexen-2-one
    • 3-01-00-03005 (Beilstein Handbook Reference)
    • METHYL-3-HEXEN-2-ONE, 5-
    • 3-Hexen-2-one, 5-methyl-, (3E)-
    • 5-METHYL-3-HEXEN-2-ONE [FHFI]
    • MFCD00012166
    • DTXSID1063726
    • (3Z)-5-methylhex-3-en-2-one
    • 5Methylhex3en2one
    • 2Oxo5methylhex3ene
    • 3Hexen2one, 5methyl
    • SCHEMBL320739
    • DTXCID1041051
    • CHEBI:195655
    • 5-Methyl-3-hexen-2-one (contains 5-Methyl-4-hexen-2-one)
    • DTXSID601310541
    • 3-Hexen-2-one, 5-methyl-, trans
    • BBL027791
    • LMFA12000010
    • STL372951
    • AKOS009158783
    • VS-08592
    • CS-0199438
    • D91593
    • 5-Methyl-3-hexen-2-one, technical grade, 75%
    • 5-METHYL-3-HEXEN-2-ONE (ISOMERS MIXTURE)
    • Q27270690
    • 225-950-5

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 194.19
    methanol 227.03
    isopropanol 237.02
    water 3.21
    ethyl acetate 126.3
    n-propanol 210.23
    acetone 202.53
    n-butanol 202.77
    acetonitrile 107.42
    DMF 351.59
    toluene 77.06
    isobutanol 185.14
    1,4-dioxane 197.26
    methyl acetate 159.88
    THF 295.01
    2-butanone 200.63
    n-pentanol 126.12
    sec-butanol 237.1
    n-hexane 80.4
    ethylene glycol 100.54
    NMP 283.28
    cyclohexane 48.3
    DMSO 195.66
    n-butyl acetate 124.36
    n-octanol 155.6
    chloroform 352.41
    n-propyl acetate 72.95
    acetic acid 113.24
    dichloromethane 207.41
    cyclohexanone 213.77
    propylene glycol 196.92
    isopropyl acetate 96.94
    DMAc 339.23
    2-ethoxyethanol 142.56
    isopentanol 183.92
    n-heptane 51.05
    ethyl formate 84.31
    1,2-dichloroethane 131.79
    n-hexanol 268.15
    2-methoxyethanol 259.95
    isobutyl acetate 67.2
    tetrachloromethane 80.0
    n-pentyl acetate 93.59
    transcutol 341.82
    n-heptanol 125.7
    ethylbenzene 77.86
    MIBK 122.53
    2-propoxyethanol 290.82
    tert-butanol 312.75
    MTBE 211.73
    2-butoxyethanol 164.37
    propionic acid 166.23
    o-xylene 77.03
    formic acid 42.54
    diethyl ether 132.74
    m-xylene 83.42
    p-xylene 93.32
    chlorobenzene 98.24
    dimethyl carbonate 60.24
    n-octane 26.74
    formamide 39.13
    cyclopentanone 267.49
    2-pentanone 156.68
    anisole 130.09
    cyclopentyl methyl ether 175.3
    gamma-butyrolactone 220.86
    1-methoxy-2-propanol 289.12
    pyridine 131.61
    3-pentanone 125.12
    furfural 212.1
    n-dodecane 24.42
    diethylene glycol 218.56
    diisopropyl ether 63.35
    tert-amyl alcohol 268.93
    acetylacetone 163.45
    n-hexadecane 26.15
    acetophenone 119.18
    methyl propionate 128.06
    isopentyl acetate 133.45
    trichloroethylene 271.84
    n-nonanol 129.99
    cyclohexanol 178.48
    benzyl alcohol 106.76
    2-ethylhexanol 157.78
    isooctanol 104.84
    dipropyl ether 108.05
    1,2-dichlorobenzene 108.53
    ethyl lactate 89.41
    propylene carbonate 149.02
    n-methylformamide 113.9
    2-pentanol 172.5
    n-pentane 53.28
    1-propoxy-2-propanol 242.01
    1-methoxy-2-propyl acetate 159.94
    2-(2-methoxypropoxy) propanol 191.18
    mesitylene 63.27
    ε-caprolactone 178.46
    p-cymene 69.76
    epichlorohydrin 204.6
    1,1,1-trichloroethane 205.67
    2-aminoethanol 169.05
    morpholine-4-carbaldehyde 269.99
    sulfolane 293.57
    2,2,4-trimethylpentane 36.41
    2-methyltetrahydrofuran 239.01
    n-hexyl acetate 177.1
    isooctane 31.57
    2-(2-butoxyethoxy)ethanol 202.49
    sec-butyl acetate 70.22
    tert-butyl acetate 127.58
    decalin 43.67
    glycerin 205.14
    diglyme 287.74
    acrylic acid 137.47
    isopropyl myristate 86.19
    n-butyric acid 172.47
    acetyl acetate 82.11
    di(2-ethylhexyl) phthalate 86.6
    ethyl propionate 83.44
    nitromethane 143.54
    1,2-diethoxyethane 120.06
    benzonitrile 118.2
    trioctyl phosphate 70.23
    1-bromopropane 132.18
    gamma-valerolactone 278.02
    n-decanol 105.08
    triethyl phosphate 70.13
    4-methyl-2-pentanol 117.63
    propionitrile 133.1
    vinylene carbonate 131.88
    1,1,2-trichlorotrifluoroethane 228.45
    DMS 127.37
    cumene 72.05
    2-octanol 103.21
    2-hexanone 116.04
    octyl acetate 106.63
    limonene 103.13
    1,2-dimethoxyethane 212.94
    ethyl orthosilicate 67.39
    tributyl phosphate 74.08
    diacetone alcohol 203.62
    N,N-dimethylaniline 115.35
    acrylonitrile 143.85
    aniline 101.31
    1,3-propanediol 173.17
    bromobenzene 97.78
    dibromomethane 169.71
    1,1,2,2-tetrachloroethane 272.78
    2-methyl-cyclohexyl acetate 111.79
    tetrabutyl urea 100.51
    diisobutyl methanol 98.65
    2-phenylethanol 144.84
    styrene 79.92
    dioctyl adipate 112.49
    dimethyl sulfate 115.37
    ethyl butyrate 91.12
    methyl lactate 130.59
    butyl lactate 107.33
    diethyl carbonate 72.16
    propanediol butyl ether 208.06
    triethyl orthoformate 77.36
    p-tert-butyltoluene 76.62
    methyl 4-tert-butylbenzoate 152.7
    morpholine 227.14
    tert-butylamine 213.17
    n-dodecanol 85.58
    dimethoxymethane 158.67
    ethylene carbonate 98.48
    cyrene 152.8
    2-ethoxyethyl acetate 109.85
    2-ethylhexyl acetate 105.24
    1,2,4-trichlorobenzene 140.33
    4-methylpyridine 159.22
    dibutyl ether 106.85
    2,6-dimethyl-4-heptanol 98.65
    DEF 155.21
    dimethyl isosorbide 235.44
    tetrachloroethylene 163.95
    eugenol 159.79
    triacetin 157.89
    span 80 191.6
    1,4-butanediol 88.78
    1,1-dichloroethane 196.71
    2-methyl-1-pentanol 129.07
    methyl formate 90.77
    2-methyl-1-butanol 180.26
    n-decane 36.62
    butyronitrile 132.73
    3,7-dimethyl-1-octanol 151.59
    1-chlorooctane 98.59
    1-chlorotetradecane 48.61
    n-nonane 37.61
    undecane 29.1
    tert-butylcyclohexane 53.54
    cyclooctane 25.65
    cyclopentanol 195.65
    tetrahydropyran 191.49
    tert-amyl methyl ether 176.53
    2,5,8-trioxanonane 222.29
    1-hexene 137.42
    2-isopropoxyethanol 127.35
    2,2,2-trifluoroethanol 57.99
    methyl butyrate 103.34

    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