Pentanal, 3-oxo-

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  • Identifiers

    CAS number
    623-38-1

    Molecular formula
    C5H8O2

    SMILES
    CCC(=O)CC=O

    Safety labels

  • Odor profile

    Fragrance
    Fruity 72.22%
    Green 64.28%
    Pungent 55.77%
    Ethereal 46.81%
    Caramellic 39.19%
    Sharp 38.2%
    Cheesy 35.52%
    Nutty 34.63%
    Fermented 30.52%
    Burnt 30.01%

     

    Flavor
    Pungent 56.75%
    Ethereal 41.22%
    Cheese 31.72%
    Butter 31.33%
    Garlic 29.27%
    Sweet 28.26%
    Acidic 28.11%
    Mustard 27.94%
    Rancid 27.36%
    Dairy 26.33%

     

    Odor impact est.
    High

  • Properties

    pKa est.
    7.34 (neutral)

    Molecular weight
    100.12 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    176°C

    Flash point

    • 51.93 ˚C est.

  • Synonyms

    • Pentanal, 3-oxo-
    • 623-38-1
    • DTXSID20211358
    • RefChem:368032
    • DTXCID20133849
    • 3-oxopentanal
    • 1,3-PENTANEDIONE
    • 3,5-pentanedione
    • 1,3 pentadione
    • SCHEMBL942047
    • SCHEMBL1178565
    • SCHEMBL5253956
    • SCHEMBL8807181
    • 623-38-1

  • Applications

    Pentanal, 3-oxo- (CAS 623-38-1) is primarily used as a reactive intermediate in organic synthesis, providing a building block for pharmaceutical and agrochemical compounds; it is also employed as a precursor in the development of fragrance and flavor ingredients, enabling various condensations and functionalizations; in polymer and materials chemistry, it serves as a carbonyl-containing building block for specialty resins and coatings; it is used as an intermediate in research and development for fine chemicals and other specialty chemicals, with use governed by safety regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 258.23
    methanol 472.17
    isopropanol 174.33
    water 23.42
    ethyl acetate 124.8
    n-propanol 154.08
    acetone 277.58
    n-butanol 126.33
    acetonitrile 269.17
    DMF 640.93
    toluene 36.06
    isobutanol 104.06
    1,4-dioxane 287.9
    methyl acetate 188.24
    THF 258.02
    2-butanone 156.28
    n-pentanol 81.98
    sec-butanol 113.16
    n-hexane 8.68
    ethylene glycol 143.09
    NMP 485.68
    cyclohexane 9.16
    DMSO 443.34
    n-butyl acetate 60.82
    n-octanol 45.19
    chloroform 276.19
    n-propyl acetate 57.14
    acetic acid 344.0
    dichloromethane 249.44
    cyclohexanone 190.57
    propylene glycol 114.64
    isopropyl acetate 60.35
    DMAc 472.95
    2-ethoxyethanol 161.55
    isopentanol 99.47
    n-heptane 5.88
    ethyl formate 122.89
    1,2-dichloroethane 134.36
    n-hexanol 78.0
    2-methoxyethanol 364.44
    isobutyl acetate 34.99
    tetrachloromethane 42.33
    n-pentyl acetate 42.12
    transcutol 487.62
    n-heptanol 32.77
    ethylbenzene 25.02
    MIBK 58.16
    2-propoxyethanol 152.34
    tert-butanol 183.08
    MTBE 81.97
    2-butoxyethanol 74.77
    propionic acid 208.85
    o-xylene 38.25
    formic acid 234.15
    diethyl ether 77.98
    m-xylene 32.82
    p-xylene 37.74
    chlorobenzene 77.44
    dimethyl carbonate 54.02
    n-octane 3.02
    formamide 258.49
    cyclopentanone 247.42
    2-pentanone 101.93
    anisole 79.8
    cyclopentyl methyl ether 85.87
    gamma-butyrolactone 316.59
    1-methoxy-2-propanol 202.24
    pyridine 186.88
    3-pentanone 77.41
    furfural 320.31
    n-dodecane 3.61
    diethylene glycol 194.94
    diisopropyl ether 18.77
    tert-amyl alcohol 125.2
    acetylacetone 143.77
    n-hexadecane 4.01
    acetophenone 81.84
    methyl propionate 110.12
    isopentyl acetate 57.11
    trichloroethylene 287.66
    n-nonanol 38.21
    cyclohexanol 98.55
    benzyl alcohol 83.26
    2-ethylhexanol 42.99
    isooctanol 26.63
    dipropyl ether 35.71
    1,2-dichlorobenzene 80.12
    ethyl lactate 51.99
    propylene carbonate 146.71
    n-methylformamide 308.65
    2-pentanol 69.78
    n-pentane 7.37
    1-propoxy-2-propanol 94.87
    1-methoxy-2-propyl acetate 78.23
    2-(2-methoxypropoxy) propanol 115.94
    mesitylene 22.12
    ε-caprolactone 162.85
    p-cymene 21.16
    epichlorohydrin 232.25
    1,1,1-trichloroethane 135.54
    2-aminoethanol 175.64
    morpholine-4-carbaldehyde 404.96
    sulfolane 339.51
    2,2,4-trimethylpentane 5.84
    2-methyltetrahydrofuran 164.93
    n-hexyl acetate 72.42
    isooctane 3.91
    2-(2-butoxyethoxy)ethanol 141.64
    sec-butyl acetate 38.17
    tert-butyl acetate 64.64
    decalin 8.5
    glycerin 178.54
    diglyme 242.82
    acrylic acid 224.17
    isopropyl myristate 30.14
    n-butyric acid 173.96
    acetyl acetate 86.42
    di(2-ethylhexyl) phthalate 39.92
    ethyl propionate 59.99
    nitromethane 537.92
    1,2-diethoxyethane 93.68
    benzonitrile 117.33
    trioctyl phosphate 26.8
    1-bromopropane 67.52
    gamma-valerolactone 339.99
    n-decanol 28.31
    triethyl phosphate 36.69
    4-methyl-2-pentanol 39.89
    propionitrile 146.6
    vinylene carbonate 147.51
    1,1,2-trichlorotrifluoroethane 233.88
    DMS 84.32
    cumene 22.61
    2-octanol 24.31
    2-hexanone 65.71
    octyl acetate 39.29
    limonene 30.93
    1,2-dimethoxyethane 237.25
    ethyl orthosilicate 33.18
    tributyl phosphate 35.71
    diacetone alcohol 115.08
    N,N-dimethylaniline 62.52
    acrylonitrile 228.12
    aniline 87.66
    1,3-propanediol 208.45
    bromobenzene 69.67
    dibromomethane 140.72
    1,1,2,2-tetrachloroethane 214.67
    2-methyl-cyclohexyl acetate 46.9
    tetrabutyl urea 51.15
    diisobutyl methanol 27.67
    2-phenylethanol 66.18
    styrene 34.65
    dioctyl adipate 52.54
    dimethyl sulfate 113.8
    ethyl butyrate 51.08
    methyl lactate 96.5
    butyl lactate 51.37
    diethyl carbonate 44.41
    propanediol butyl ether 99.98
    triethyl orthoformate 40.04
    p-tert-butyltoluene 19.97
    methyl 4-tert-butylbenzoate 71.07
    morpholine 298.15
    tert-butylamine 91.86
    n-dodecanol 21.77
    dimethoxymethane 165.46
    ethylene carbonate 109.12
    cyrene 102.55
    2-ethoxyethyl acetate 76.53
    2-ethylhexyl acetate 42.92
    1,2,4-trichlorobenzene 100.78
    4-methylpyridine 174.36
    dibutyl ether 40.18
    2,6-dimethyl-4-heptanol 27.67
    DEF 182.88
    dimethyl isosorbide 149.13
    tetrachloroethylene 148.24
    eugenol 78.44
    triacetin 96.18
    span 80 88.12
    1,4-butanediol 84.91
    1,1-dichloroethane 150.44
    2-methyl-1-pentanol 73.18
    methyl formate 210.25
    2-methyl-1-butanol 91.68
    n-decane 5.46
    butyronitrile 132.35
    3,7-dimethyl-1-octanol 47.11
    1-chlorooctane 23.03
    1-chlorotetradecane 10.71
    n-nonane 5.1
    undecane 4.26
    tert-butylcyclohexane 8.74
    cyclooctane 3.22
    cyclopentanol 136.96
    tetrahydropyran 151.18
    tert-amyl methyl ether 62.09
    2,5,8-trioxanonane 185.04
    1-hexene 31.43
    2-isopropoxyethanol 90.88
    2,2,2-trifluoroethanol 139.61
    methyl butyrate 87.41

    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