2-Methyl-4-oxo-4H-pyran-3-yl acetate

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  • Identifiers

    CAS number
    28787-36-2

    Molecular formula
    C8H8O4

    SMILES
    CC1=C(C(=O)C=CO1)OC(=O)C

  • Odor profile

    Fragrance
    Fruity 96.17%
    Caramellic 73.32%
    Berry 68.4%
    Tropical 61.43%
    Strawberry 60.97%
    Sweet 59.49%
    Burnt 48.89%
    Pineapple 28.04%
    Creamy 24.78%
    Grape 23.34%

     

    Flavor
    Sweet 87.1%
    Caramel 55.58%
    Fruity 47.53%
    Woody 42.4%
    Creamy 40.04%
    Tobacco 37.99%
    Spice 32.35%
    Powdery 32.22%
    Musty 30.47%
    Bread 30.4%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.5

    pKa est.
    6.18 (neutral)

    Molecular weight
    168.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    239°C

    Flash point

    • 107.34 ˚C est.

  • Synonyms

    • Maltol acetate
    • 2-Methyl-4-oxo-4H-pyran-3-yl acetate
    • 28787-36-2
    • (2-methyl-4-oxopyran-3-yl) acetate
    • EINECS 249-223-7
    • DTXSID30951430
    • SCHEMBL1845901
    • 3-Acetoxy-2-methyl-pyran-4-one
    • DTXCID601379549
    • AKOS006272817
    • 3-Hydroxy-2-methyl-pyran-4-one acetate
    • NS00047516
    • InChI=1/C8H8O4/c1-5-8(12-6(2)9)7(10)3-4-11-5/h3-4H,1-2H
    • 249-223-7

  • Applications

    2-Methyl-4-oxo-4H-pyran-3-yl acetate (CAS 28787-36-2) is typically used as an intermediate and building block in the synthesis of specialty chemicals; in practice, it is often evaluated for applications in fragrance and flavor chemistry as a fragrance precursor, may be used in cosmetics and personal care as a scent ingredient or formulation intermediate, and is also considered as a precursor for coatings and inks and other industrial chemical syntheses; additionally, it may be considered for pharmaceutical synthesis at some level, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 83.88
    methanol 169.12
    isopropanol 53.45
    water 5.29
    ethyl acetate 148.1
    n-propanol 53.28
    acetone 296.98
    n-butanol 44.29
    acetonitrile 160.44
    DMF 519.3
    toluene 73.57
    isobutanol 40.65
    1,4-dioxane 307.36
    methyl acetate 231.24
    THF 266.45
    2-butanone 172.64
    n-pentanol 35.28
    sec-butanol 46.56
    n-hexane 6.88
    ethylene glycol 57.4
    NMP 366.24
    cyclohexane 11.9
    DMSO 647.24
    n-butyl acetate 78.77
    n-octanol 35.84
    chloroform 153.65
    n-propyl acetate 83.05
    acetic acid 74.59
    dichloromethane 320.97
    cyclohexanone 185.01
    propylene glycol 27.88
    isopropyl acetate 66.34
    DMAc 541.88
    2-ethoxyethanol 120.46
    isopentanol 38.89
    n-heptane 6.88
    ethyl formate 201.89
    1,2-dichloroethane 230.33
    n-hexanol 37.16
    2-methoxyethanol 236.55
    isobutyl acetate 39.45
    tetrachloromethane 22.69
    n-pentyl acetate 47.91
    transcutol 112.48
    n-heptanol 23.6
    ethylbenzene 55.53
    MIBK 60.1
    2-propoxyethanol 107.29
    tert-butanol 76.59
    MTBE 71.44
    2-butoxyethanol 55.23
    propionic acid 66.49
    o-xylene 70.0
    formic acid 84.52
    diethyl ether 82.71
    m-xylene 53.49
    p-xylene 75.74
    chlorobenzene 91.11
    dimethyl carbonate 114.27
    n-octane 4.83
    formamide 161.95
    cyclopentanone 229.91
    2-pentanone 110.64
    anisole 126.37
    cyclopentyl methyl ether 94.59
    gamma-butyrolactone 282.57
    1-methoxy-2-propanol 112.22
    pyridine 174.43
    3-pentanone 108.03
    furfural 331.92
    n-dodecane 6.57
    diethylene glycol 128.26
    diisopropyl ether 21.16
    tert-amyl alcohol 63.43
    acetylacetone 181.13
    n-hexadecane 7.52
    acetophenone 120.2
    methyl propionate 157.79
    isopentyl acetate 57.09
    trichloroethylene 258.3
    n-nonanol 33.08
    cyclohexanol 53.08
    benzyl alcohol 84.36
    2-ethylhexanol 32.14
    isooctanol 21.46
    dipropyl ether 42.49
    1,2-dichlorobenzene 100.21
    ethyl lactate 55.84
    propylene carbonate 142.35
    n-methylformamide 248.95
    2-pentanol 27.12
    n-pentane 6.14
    1-propoxy-2-propanol 61.54
    1-methoxy-2-propyl acetate 86.08
    2-(2-methoxypropoxy) propanol 71.49
    mesitylene 34.11
    ε-caprolactone 156.87
    p-cymene 33.76
    epichlorohydrin 318.91
    1,1,1-trichloroethane 109.29
    2-aminoethanol 55.22
    morpholine-4-carbaldehyde 375.44
    sulfolane 336.5
    2,2,4-trimethylpentane 4.8
    2-methyltetrahydrofuran 141.15
    n-hexyl acetate 65.31
    isooctane 2.86
    2-(2-butoxyethoxy)ethanol 73.22
    sec-butyl acetate 45.91
    tert-butyl acetate 61.86
    decalin 11.34
    glycerin 58.81
    diglyme 179.98
    acrylic acid 68.1
    isopropyl myristate 33.64
    n-butyric acid 67.31
    acetyl acetate 89.97
    di(2-ethylhexyl) phthalate 37.64
    ethyl propionate 94.92
    nitromethane 309.22
    1,2-diethoxyethane 71.57
    benzonitrile 111.35
    trioctyl phosphate 28.58
    1-bromopropane 87.69
    gamma-valerolactone 318.48
    n-decanol 27.53
    triethyl phosphate 55.15
    4-methyl-2-pentanol 18.99
    propionitrile 108.34
    vinylene carbonate 169.47
    1,1,2-trichlorotrifluoroethane 155.37
    DMS 100.23
    cumene 39.07
    2-octanol 21.32
    2-hexanone 77.1
    octyl acetate 43.59
    limonene 40.92
    1,2-dimethoxyethane 333.98
    ethyl orthosilicate 46.08
    tributyl phosphate 33.62
    diacetone alcohol 78.25
    N,N-dimethylaniline 104.63
    acrylonitrile 154.1
    aniline 77.34
    1,3-propanediol 73.94
    bromobenzene 97.18
    dibromomethane 167.06
    1,1,2,2-tetrachloroethane 200.35
    2-methyl-cyclohexyl acetate 54.26
    tetrabutyl urea 52.48
    diisobutyl methanol 21.93
    2-phenylethanol 66.6
    styrene 62.44
    dioctyl adipate 51.05
    dimethyl sulfate 217.26
    ethyl butyrate 79.06
    methyl lactate 87.4
    butyl lactate 36.98
    diethyl carbonate 73.53
    propanediol butyl ether 44.64
    triethyl orthoformate 52.03
    p-tert-butyltoluene 31.37
    methyl 4-tert-butylbenzoate 80.83
    morpholine 212.31
    tert-butylamine 41.0
    n-dodecanol 23.43
    dimethoxymethane 290.48
    ethylene carbonate 139.13
    cyrene 84.93
    2-ethoxyethyl acetate 74.04
    2-ethylhexyl acetate 51.4
    1,2,4-trichlorobenzene 102.7
    4-methylpyridine 193.5
    dibutyl ether 41.16
    2,6-dimethyl-4-heptanol 21.93
    DEF 191.73
    dimethyl isosorbide 120.5
    tetrachloroethylene 127.79
    eugenol 78.54
    triacetin 67.35
    span 80 44.68
    1,4-butanediol 36.46
    1,1-dichloroethane 135.31
    2-methyl-1-pentanol 35.43
    methyl formate 317.53
    2-methyl-1-butanol 39.82
    n-decane 8.43
    butyronitrile 95.78
    3,7-dimethyl-1-octanol 35.19
    1-chlorooctane 29.96
    1-chlorotetradecane 17.05
    n-nonane 7.72
    undecane 7.32
    tert-butylcyclohexane 9.0
    cyclooctane 5.47
    cyclopentanol 60.86
    tetrahydropyran 123.95
    tert-amyl methyl ether 63.56
    2,5,8-trioxanonane 125.37
    1-hexene 23.9
    2-isopropoxyethanol 70.05
    2,2,2-trifluoroethanol 58.38
    methyl butyrate 132.54

    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