3-Methyl-2-penten-4-one

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  • Identifiers

    CAS number
    565-62-8

    Molecular formula
    C6H10O

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

    Safety labels

    Flammable
    Flammable

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Pungent 52.03%
    Ketonic 51.07%
    Ethereal 45.03%
    Fruity 40.34%
    Sharp 36.04%
    Herbal 35.64%
    Mint 34.01%
    Nutty 33.51%
    Spicy 32.71%
    Camphoreous 30.73%

     

    Flavor
    Sweet 55.6%
    Nutty 49.96%
    Fruity 49.25%
    Pungent 43.92%
    Green 42.62%
    Earthy 36.6%
    Spicy 36.1%
    Herbal 35.07%
    Ethereal 33.46%
    Woody 33.34%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.1

    pKa est.
    8.63 (weak base)

    Molecular weight
    98.14 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    130°C

    Flash point

    • 21.16 ˚C est.

  • Synonyms

    • 3-Methyl-3-penten-2-one
    • (E)-3-methylpent-3-en-2-one
    • 565-62-8
    • 1567-73-3
    • (E)-3-methyl-3-penten-2-one
    • 3-METHYL-3-PENTEN-2-OL
    • JBR4O01DB2
    • 3-Methyl-2-penten-4-one
    • 3-Penten-2-one, 3-methyl-
    • 3-Methyl-3-penten-2-one, (3E)-
    • 3-Penten-2-one, 3-methyl-, (E)-
    • 3-Penten-2-one, 3-methyl-, (3E)-
    • 3-Methyl-3-pentene-2-one
    • DTXCID3032410
    • 2-Acetyl-2-butene
    • (3E)-3-METHYLPENT-3-EN-2-ONE
    • UNII-JBR4O01DB2
    • 3-Methyl-3-penten-2-one #
    • CHEMBL3184903
    • CH3CH=C(CH3)C(=O)CH3
    • DTXSID601045928
    • (3E)-3-Methyl-3-penten-2-one
    • (E)-3-methyl-pent-3-en-2-one
    • Tox21_302357
    • MFCD00151839
    • NCGC00255636-01
    • CAS-565-62-8
    • M1139
    • EN300-7424978
    • A831787
    • 3-Methyl-3-penten-2-one, technical, >=90% (GC)
    • Q15720544

  • Applications

    3-Methyl-2-penten-4-one (CAS number: 565-62-8) is principally used as an organic synthesis intermediate and building block for a range of specialty chemicals; it serves as a fragrance/odorant precursor in perfumery and can function as a flavor precursor in certain formulations; in cosmetics and personal care, it may appear as a fragrance component or intermediate; it is also employed as a synthetic intermediate for pharmaceutical and other specialty chemicals, and in industrial manufacturing as a building block for specialty chemicals and polymer-related syntheses; subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1146.41
    methanol 1394.82
    isopropanol 1042.17
    water 25.71
    ethyl acetate 602.88
    n-propanol 1018.62
    acetone 636.09
    n-butanol 929.48
    acetonitrile 912.18
    DMF 777.02
    toluene 341.48
    isobutanol 807.45
    1,4-dioxane 1337.31
    methyl acetate 653.87
    THF 1192.41
    2-butanone 668.41
    n-pentanol 704.14
    sec-butanol 1039.08
    n-hexane 380.68
    ethylene glycol 238.07
    NMP 805.9
    cyclohexane 258.17
    DMSO 561.87
    n-butyl acetate 342.78
    n-octanol 356.22
    chloroform 1974.88
    n-propyl acetate 330.45
    acetic acid 794.23
    dichloromethane 1474.26
    cyclohexanone 769.91
    propylene glycol 289.47
    isopropyl acetate 340.65
    DMAc 694.36
    2-ethoxyethanol 718.57
    isopentanol 738.62
    n-heptane 152.46
    ethyl formate 381.34
    1,2-dichloroethane 767.77
    n-hexanol 588.96
    2-methoxyethanol 944.1
    isobutyl acetate 198.11
    tetrachloromethane 601.2
    n-pentyl acetate 332.0
    transcutol 1532.28
    n-heptanol 331.77
    ethylbenzene 256.62
    MIBK 305.93
    2-propoxyethanol 661.58
    tert-butanol 1223.36
    MTBE 874.84
    2-butoxyethanol 459.63
    propionic acid 680.62
    o-xylene 277.7
    formic acid 380.31
    diethyl ether 911.27
    m-xylene 242.27
    p-xylene 352.06
    chlorobenzene 441.65
    dimethyl carbonate 144.08
    n-octane 73.53
    formamide 553.02
    cyclopentanone 755.24
    2-pentanone 504.8
    anisole 482.54
    cyclopentyl methyl ether 607.12
    gamma-butyrolactone 786.71
    1-methoxy-2-propanol 678.99
    pyridine 788.61
    3-pentanone 428.52
    furfural 687.53
    n-dodecane 43.31
    diethylene glycol 423.51
    diisopropyl ether 274.18
    tert-amyl alcohol 1120.01
    acetylacetone 408.48
    n-hexadecane 47.32
    acetophenone 356.97
    methyl propionate 422.41
    isopentyl acetate 305.53
    trichloroethylene 1225.32
    n-nonanol 310.32
    cyclohexanol 710.51
    benzyl alcohol 405.92
    2-ethylhexanol 354.23
    isooctanol 269.52
    dipropyl ether 367.42
    1,2-dichlorobenzene 408.77
    ethyl lactate 163.59
    propylene carbonate 388.41
    n-methylformamide 555.41
    2-pentanol 714.65
    n-pentane 280.81
    1-propoxy-2-propanol 449.13
    1-methoxy-2-propyl acetate 294.14
    2-(2-methoxypropoxy) propanol 372.43
    mesitylene 160.99
    ε-caprolactone 699.83
    p-cymene 147.17
    epichlorohydrin 923.58
    1,1,1-trichloroethane 1029.01
    2-aminoethanol 525.3
    morpholine-4-carbaldehyde 875.46
    sulfolane 706.3
    2,2,4-trimethylpentane 132.29
    2-methyltetrahydrofuran 1171.69
    n-hexyl acetate 485.41
    isooctane 79.22
    2-(2-butoxyethoxy)ethanol 531.9
    sec-butyl acetate 248.19
    tert-butyl acetate 363.96
    decalin 138.58
    glycerin 338.82
    diglyme 846.77
    acrylic acid 475.96
    isopropyl myristate 174.18
    n-butyric acid 713.19
    acetyl acetate 320.03
    di(2-ethylhexyl) phthalate 148.78
    ethyl propionate 322.32
    nitromethane 868.94
    1,2-diethoxyethane 612.58
    benzonitrile 474.01
    trioctyl phosphate 107.51
    1-bromopropane 740.23
    gamma-valerolactone 901.48
    n-decanol 208.27
    triethyl phosphate 151.96
    4-methyl-2-pentanol 354.56
    propionitrile 725.0
    vinylene carbonate 364.93
    1,1,2-trichlorotrifluoroethane 617.18
    DMS 289.36
    cumene 200.19
    2-octanol 261.44
    2-hexanone 420.18
    octyl acetate 224.55
    limonene 231.7
    1,2-dimethoxyethane 903.07
    ethyl orthosilicate 163.71
    tributyl phosphate 136.17
    diacetone alcohol 412.7
    N,N-dimethylaniline 325.82
    acrylonitrile 721.98
    aniline 477.0
    1,3-propanediol 652.44
    bromobenzene 421.88
    dibromomethane 1160.75
    1,1,2,2-tetrachloroethane 1051.17
    2-methyl-cyclohexyl acetate 250.56
    tetrabutyl urea 161.79
    diisobutyl methanol 183.06
    2-phenylethanol 363.83
    styrene 301.1
    dioctyl adipate 216.81
    dimethyl sulfate 204.51
    ethyl butyrate 282.99
    methyl lactate 198.87
    butyl lactate 219.08
    diethyl carbonate 188.94
    propanediol butyl ether 348.44
    triethyl orthoformate 215.14
    p-tert-butyltoluene 143.36
    methyl 4-tert-butylbenzoate 298.31
    morpholine 1366.78
    tert-butylamine 953.47
    n-dodecanol 149.84
    dimethoxymethane 467.62
    ethylene carbonate 312.69
    cyrene 300.61
    2-ethoxyethyl acetate 392.52
    2-ethylhexyl acetate 259.41
    1,2,4-trichlorobenzene 486.41
    4-methylpyridine 771.84
    dibutyl ether 394.15
    2,6-dimethyl-4-heptanol 183.06
    DEF 589.68
    dimethyl isosorbide 474.75
    tetrachloroethylene 819.08
    eugenol 312.52
    triacetin 318.61
    span 80 337.45
    1,4-butanediol 295.02
    1,1-dichloroethane 1064.27
    2-methyl-1-pentanol 625.36
    methyl formate 313.67
    2-methyl-1-butanol 828.23
    n-decane 82.27
    butyronitrile 726.19
    3,7-dimethyl-1-octanol 328.74
    1-chlorooctane 251.56
    1-chlorotetradecane 91.93
    n-nonane 89.92
    undecane 55.8
    tert-butylcyclohexane 154.35
    cyclooctane 92.45
    cyclopentanol 743.77
    tetrahydropyran 1112.67
    tert-amyl methyl ether 665.51
    2,5,8-trioxanonane 546.2
    1-hexene 644.56
    2-isopropoxyethanol 504.02
    2,2,2-trifluoroethanol 303.93
    methyl butyrate 403.65

    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