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

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  • Identifiers

    CAS number
    85665-78-7

    Molecular formula
    C11H14O4

    SMILES
    CCC(C)C(=O)OC1=C(OC=CC1=O)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 97.75%
    Caramellic 74.53%
    Berry 68.03%
    Sweet 59.84%
    Strawberry 55.21%
    Tropical 52.7%
    Burnt 37.29%
    Pineapple 37.27%
    Buttery 29.81%
    Creamy 27.18%

     

    Flavor
    Fruity 64.55%
    Caramel 42.92%
    Sweet 42.86%
    Creamy 29.04%
    Berry 26.88%
    Grape 24.38%
    Toffee 21.16%
    Molasses 20.95%
    Mildew 20.09%
    Cotton candy 20.02%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    6.99 (neutral)

    Molecular weight
    210.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    270°C

    Flash point

    • 122.66 ˚C est.

  • Synonyms

    • 85665-78-7
    • 2-Methyl-4-oxo-4H-pyran-3-yl 2-methylbutyrate
    • EINECS 288-169-9
    • 2-methyl-4-oxo-4H-pyran-3-yl 2-methylbutanoate
    • DRUUYVATBOFOMV-UHFFFAOYSA-N
    • DTXSID001006255
    • NS00064683
    • 85665-78-7

  • Applications

    2-Methyl-4-oxo-4H-pyran-3-yl 2-methylbutyrate (CAS 85665-78-7) is primarily employed in fragrance development as an aroma compound and synthetic building block for aroma chemicals. In cosmetics and personal care, it may serve as a fragrance ingredient within formulations; in household products, it can contribute to the scent profile of cleaners and air fresheners. In flavors and food-processing contexts, it may be evaluated for use as a flavor/aroma precursor or ingredient, subject to regulatory approval. In industrial manufacturing, it is used as an intermediate in the synthesis of other aroma chemicals and specialty esters.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 306.77
    methanol 429.42
    isopropanol 200.93
    water 0.41
    ethyl acetate 707.25
    n-propanol 257.54
    acetone 881.62
    n-butanol 251.91
    acetonitrile 616.02
    DMF 1176.72
    toluene 605.75
    isobutanol 206.51
    1,4-dioxane 714.57
    methyl acetate 839.8
    THF 783.47
    2-butanone 872.82
    n-pentanol 172.82
    sec-butanol 278.16
    n-hexane 6.1
    ethylene glycol 43.81
    NMP 1078.78
    cyclohexane 30.11
    DMSO 793.94
    n-butyl acetate 419.75
    n-octanol 54.68
    chloroform 1096.61
    n-propyl acetate 350.88
    acetic acid 588.7
    dichloromethane 1422.61
    cyclohexanone 1006.75
    propylene glycol 54.67
    isopropyl acetate 300.24
    DMAc 1245.32
    2-ethoxyethanol 327.29
    isopentanol 262.11
    n-heptane 3.46
    ethyl formate 429.2
    1,2-dichloroethane 1012.18
    n-hexanol 147.3
    2-methoxyethanol 552.12
    isobutyl acetate 170.65
    tetrachloromethane 88.87
    n-pentyl acetate 164.61
    transcutol 822.83
    n-heptanol 64.09
    ethylbenzene 203.51
    MIBK 238.47
    2-propoxyethanol 300.23
    tert-butanol 310.77
    MTBE 384.24
    2-butoxyethanol 165.76
    propionic acid 356.51
    o-xylene 289.92
    formic acid 222.27
    diethyl ether 306.72
    m-xylene 248.83
    p-xylene 292.51
    chlorobenzene 607.83
    dimethyl carbonate 246.48
    n-octane 2.39
    formamide 624.08
    cyclopentanone 965.17
    2-pentanone 534.14
    anisole 408.66
    cyclopentyl methyl ether 355.18
    gamma-butyrolactone 1073.85
    1-methoxy-2-propanol 349.06
    pyridine 1380.34
    3-pentanone 433.19
    furfural 1152.46
    n-dodecane 3.09
    diethylene glycol 219.73
    diisopropyl ether 64.31
    tert-amyl alcohol 378.27
    acetylacetone 611.13
    n-hexadecane 3.77
    acetophenone 421.44
    methyl propionate 585.86
    isopentyl acetate 355.92
    trichloroethylene 2073.92
    n-nonanol 53.16
    cyclohexanol 319.88
    benzyl alcohol 380.12
    2-ethylhexanol 105.41
    isooctanol 57.86
    dipropyl ether 67.43
    1,2-dichlorobenzene 415.28
    ethyl lactate 116.46
    propylene carbonate 533.04
    n-methylformamide 593.97
    2-pentanol 158.52
    n-pentane 7.12
    1-propoxy-2-propanol 178.12
    1-methoxy-2-propyl acetate 306.99
    2-(2-methoxypropoxy) propanol 185.69
    mesitylene 107.35
    ε-caprolactone 810.88
    p-cymene 76.12
    epichlorohydrin 1286.76
    1,1,1-trichloroethane 625.75
    2-aminoethanol 118.39
    morpholine-4-carbaldehyde 903.99
    sulfolane 928.97
    2,2,4-trimethylpentane 11.17
    2-methyltetrahydrofuran 703.75
    n-hexyl acetate 211.16
    isooctane 5.65
    2-(2-butoxyethoxy)ethanol 245.72
    sec-butyl acetate 216.59
    tert-butyl acetate 303.39
    decalin 20.09
    glycerin 93.46
    diglyme 538.56
    acrylic acid 359.43
    isopropyl myristate 64.65
    n-butyric acid 454.79
    acetyl acetate 399.3
    di(2-ethylhexyl) phthalate 84.78
    ethyl propionate 297.71
    nitromethane 1402.76
    1,2-diethoxyethane 252.05
    benzonitrile 517.61
    trioctyl phosphate 49.81
    1-bromopropane 337.3
    gamma-valerolactone 1234.05
    n-decanol 39.11
    triethyl phosphate 100.79
    4-methyl-2-pentanol 85.31
    propionitrile 429.3
    vinylene carbonate 561.05
    1,1,2-trichlorotrifluoroethane 598.44
    DMS 256.86
    cumene 101.05
    2-octanol 44.67
    2-hexanone 306.15
    octyl acetate 90.29
    limonene 102.06
    1,2-dimethoxyethane 606.2
    ethyl orthosilicate 90.78
    tributyl phosphate 72.6
    diacetone alcohol 336.05
    N,N-dimethylaniline 220.5
    acrylonitrile 646.64
    aniline 631.47
    1,3-propanediol 227.71
    bromobenzene 634.85
    dibromomethane 746.02
    1,1,2,2-tetrachloroethane 1358.34
    2-methyl-cyclohexyl acetate 184.84
    tetrabutyl urea 90.39
    diisobutyl methanol 55.25
    2-phenylethanol 282.59
    styrene 281.17
    dioctyl adipate 114.9
    dimethyl sulfate 321.79
    ethyl butyrate 233.81
    methyl lactate 167.22
    butyl lactate 116.6
    diethyl carbonate 178.8
    propanediol butyl ether 129.69
    triethyl orthoformate 130.09
    p-tert-butyltoluene 65.72
    methyl 4-tert-butylbenzoate 185.37
    morpholine 843.06
    tert-butylamine 153.21
    n-dodecanol 28.78
    dimethoxymethane 509.09
    ethylene carbonate 429.23
    cyrene 224.92
    2-ethoxyethyl acetate 283.59
    2-ethylhexyl acetate 268.22
    1,2,4-trichlorobenzene 528.27
    4-methylpyridine 1525.72
    dibutyl ether 74.51
    2,6-dimethyl-4-heptanol 55.25
    DEF 686.89
    dimethyl isosorbide 335.06
    tetrachloroethylene 792.3
    eugenol 193.02
    triacetin 201.15
    span 80 130.54
    1,4-butanediol 78.22
    1,1-dichloroethane 742.55
    2-methyl-1-pentanol 228.68
    methyl formate 490.5
    2-methyl-1-butanol 273.24
    n-decane 4.4
    butyronitrile 393.22
    3,7-dimethyl-1-octanol 77.7
    1-chlorooctane 35.69
    1-chlorotetradecane 15.73
    n-nonane 3.5
    undecane 3.6
    tert-butylcyclohexane 14.91
    cyclooctane 6.59
    cyclopentanol 265.2
    tetrahydropyran 615.52
    tert-amyl methyl ether 297.76
    2,5,8-trioxanonane 341.38
    1-hexene 54.1
    2-isopropoxyethanol 221.57
    2,2,2-trifluoroethanol 199.51
    methyl butyrate 439.92

    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