Pentanal, 3-methyl-4-oxo-

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  • Identifiers

    CAS number
    83440-17-9

    Molecular formula
    C6H10O2

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 58.62%
    Pungent 46.71%
    Ethereal 41.7%
    Green 39.34%
    Cheesy 39.1%
    Nutty 38.39%
    Ketonic 36.93%
    Buttery 36.4%
    Caramellic 33.43%
    Fatty 32.35%

     

    Flavor
    Pungent 52.78%
    Ethereal 45.29%
    Sweet 44.79%
    Butter 43.53%
    Nutty 36.82%
    Cheese 35.73%
    Creamy 34.1%
    Fatty 33.52%
    Fruity 32.23%
    Buttery 31.26%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    -0.1

    pKa est.
    7.23 (neutral)

    Molecular weight
    114.14 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    187°C

    Flash point

    • 63.58 ˚C est.

  • Synonyms

    • Pentanal, 3-methyl-4-oxo-
    • 83440-17-9
    • SCHEMBL6859279
    • SCHEMBL8184754
    • SCHEMBL28237190
    • DB-288390
    • 83440-17-9

  • Applications

    Pentanal, 3-methyl-4-oxo- is a carbonyl-rich aldehyde/ketone used mainly as an intermediate in chemical synthesis. In real-world industries it can be used as: an intermediate for pharmaceutical and agrochemical development; a building block in fragrance and flavor chemistry; a precursor for heterocyclic compounds via aldol and related condensations; a versatile carbonyl synthon for industrial-scale organic synthesis; a precursor for polymer and coating-related functionalization; and a reagent in research and pilot-scale production to enable the development of more advanced syntheses.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 383.28
    methanol 638.88
    isopropanol 278.64
    water 64.37
    ethyl acetate 128.49
    n-propanol 246.5
    acetone 174.77
    n-butanol 183.89
    acetonitrile 235.95
    DMF 393.66
    toluene 37.47
    isobutanol 161.65
    1,4-dioxane 314.07
    methyl acetate 206.0
    THF 222.49
    2-butanone 147.22
    n-pentanol 114.81
    sec-butanol 183.95
    n-hexane 5.28
    ethylene glycol 162.56
    NMP 253.06
    cyclohexane 5.64
    DMSO 244.44
    n-butyl acetate 58.11
    n-octanol 51.13
    chloroform 305.57
    n-propyl acetate 52.9
    acetic acid 315.29
    dichloromethane 233.63
    cyclohexanone 153.14
    propylene glycol 146.02
    isopropyl acetate 57.2
    DMAc 348.61
    2-ethoxyethanol 221.49
    isopentanol 137.78
    n-heptane 3.89
    ethyl formate 141.64
    1,2-dichloroethane 117.13
    n-hexanol 99.89
    2-methoxyethanol 438.93
    isobutyl acetate 31.05
    tetrachloromethane 57.22
    n-pentyl acetate 42.55
    transcutol 448.87
    n-heptanol 47.3
    ethylbenzene 28.08
    MIBK 47.61
    2-propoxyethanol 184.1
    tert-butanol 251.53
    MTBE 92.37
    2-butoxyethanol 103.86
    propionic acid 234.7
    o-xylene 41.03
    formic acid 308.19
    diethyl ether 79.26
    m-xylene 33.24
    p-xylene 40.69
    chlorobenzene 74.45
    dimethyl carbonate 43.93
    n-octane 2.41
    formamide 338.6
    cyclopentanone 176.06
    2-pentanone 81.45
    anisole 90.1
    cyclopentyl methyl ether 70.98
    gamma-butyrolactone 247.64
    1-methoxy-2-propanol 229.66
    pyridine 181.58
    3-pentanone 60.41
    furfural 277.34
    n-dodecane 2.7
    diethylene glycol 206.33
    diisopropyl ether 15.32
    tert-amyl alcohol 177.76
    acetylacetone 94.9
    n-hexadecane 2.91
    acetophenone 82.73
    methyl propionate 102.79
    isopentyl acetate 54.38
    trichloroethylene 257.86
    n-nonanol 43.08
    cyclohexanol 111.59
    benzyl alcohol 103.22
    2-ethylhexanol 48.39
    isooctanol 37.3
    dipropyl ether 27.22
    1,2-dichlorobenzene 75.73
    ethyl lactate 46.51
    propylene carbonate 118.41
    n-methylformamide 322.16
    2-pentanol 94.94
    n-pentane 5.22
    1-propoxy-2-propanol 100.3
    1-methoxy-2-propyl acetate 71.68
    2-(2-methoxypropoxy) propanol 103.4
    mesitylene 20.59
    ε-caprolactone 152.77
    p-cymene 19.95
    epichlorohydrin 233.41
    1,1,1-trichloroethane 130.08
    2-aminoethanol 260.52
    morpholine-4-carbaldehyde 329.82
    sulfolane 204.74
    2,2,4-trimethylpentane 4.9
    2-methyltetrahydrofuran 162.83
    n-hexyl acetate 66.87
    isooctane 3.16
    2-(2-butoxyethoxy)ethanol 134.61
    sec-butyl acetate 35.51
    tert-butyl acetate 54.57
    decalin 6.04
    glycerin 200.6
    diglyme 218.56
    acrylic acid 213.16
    isopropyl myristate 23.77
    n-butyric acid 205.71
    acetyl acetate 77.7
    di(2-ethylhexyl) phthalate 34.03
    ethyl propionate 52.91
    nitromethane 434.16
    1,2-diethoxyethane 87.17
    benzonitrile 120.18
    trioctyl phosphate 22.39
    1-bromopropane 62.92
    gamma-valerolactone 295.7
    n-decanol 30.08
    triethyl phosphate 31.15
    4-methyl-2-pentanol 47.39
    propionitrile 163.82
    vinylene carbonate 135.93
    1,1,2-trichlorotrifluoroethane 236.47
    DMS 66.63
    cumene 23.25
    2-octanol 31.57
    2-hexanone 58.16
    octyl acetate 32.52
    limonene 26.24
    1,2-dimethoxyethane 237.62
    ethyl orthosilicate 30.23
    tributyl phosphate 27.53
    diacetone alcohol 104.12
    N,N-dimethylaniline 60.69
    acrylonitrile 225.74
    aniline 104.49
    1,3-propanediol 295.99
    bromobenzene 58.59
    dibromomethane 134.57
    1,1,2,2-tetrachloroethane 199.01
    2-methyl-cyclohexyl acetate 43.45
    tetrabutyl urea 35.93
    diisobutyl methanol 26.32
    2-phenylethanol 88.39
    styrene 35.16
    dioctyl adipate 40.57
    dimethyl sulfate 77.3
    ethyl butyrate 45.17
    methyl lactate 87.35
    butyl lactate 49.1
    diethyl carbonate 36.69
    propanediol butyl ether 107.52
    triethyl orthoformate 36.31
    p-tert-butyltoluene 18.83
    methyl 4-tert-butylbenzoate 64.88
    morpholine 335.25
    tert-butylamine 118.32
    n-dodecanol 21.73
    dimethoxymethane 134.3
    ethylene carbonate 100.53
    cyrene 91.65
    2-ethoxyethyl acetate 73.2
    2-ethylhexyl acetate 39.74
    1,2,4-trichlorobenzene 95.56
    4-methylpyridine 175.34
    dibutyl ether 32.31
    2,6-dimethyl-4-heptanol 26.32
    DEF 135.12
    dimethyl isosorbide 133.31
    tetrachloroethylene 162.24
    eugenol 80.25
    triacetin 76.13
    span 80 78.11
    1,4-butanediol 121.78
    1,1-dichloroethane 147.73
    2-methyl-1-pentanol 97.83
    methyl formate 202.26
    2-methyl-1-butanol 131.42
    n-decane 4.41
    butyronitrile 138.59
    3,7-dimethyl-1-octanol 47.3
    1-chlorooctane 20.59
    1-chlorotetradecane 8.18
    n-nonane 3.88
    undecane 3.34
    tert-butylcyclohexane 6.8
    cyclooctane 2.12
    cyclopentanol 141.53
    tetrahydropyran 144.34
    tert-amyl methyl ether 63.66
    2,5,8-trioxanonane 155.98
    1-hexene 25.23
    2-isopropoxyethanol 126.57
    2,2,2-trifluoroethanol 167.7
    methyl butyrate 75.97

    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