2-methyl-4-oxo-4H-pyran-3-yl isovalerate

Overview IFRA Request a quote

  • Identifiers

    CAS number
    94021-97-3

    Molecular formula
    C11H14O4

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 96.48%
    Caramellic 70.73%
    Berry 62.14%
    Sweet 61.82%
    Strawberry 50.22%
    Tropical 41.32%
    Pineapple 35.31%
    Burnt 33.56%
    Buttery 28.2%
    Creamy 27.03%

     

    Flavor
    Fruity 69.02%
    Sweet 44.19%
    Caramel 32.21%
    Berry 25.45%
    Creamy 25.07%
    Grape 25.02%
    Herbal 23.56%
    Tobacco 23.3%
    Spice 21.87%
    Toffee 21.0%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    7.68 (neutral)

    Molecular weight
    210.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    273°C

    Flash point

    • 125.28 ˚C est.

  • Synonyms

    • 2-Methyl-4-oxo-4H-pyran-3-yl isovalerate
    • 2Y4CE24UYS
    • EINECS 301-489-6
    • 2-methyl-4-oxo-4H-pyran-3-yl 3-methylbutanoate
    • DTXSID10240253
    • Butanoic acid, 3-methyl-, 2-methyl-4-oxo-4H-pyran-3-yl ester
    • RefChem:88145
    • DTXCID10162744
    • 301-489-6
    • 94021-97-3
    • UNII-2Y4CE24UYS
    • RUJFQPWLSZMPNC-UHFFFAOYSA-N
    • NS00039902
    • 94021-97-3

  • Applications

    2-methyl-4-oxo-4H-pyran-3-yl isovalerate is primarily used as an odorant in perfumery and cosmetic formulations, contributing fruity or floral notes as a fragrance ingredient; it is also evaluated as a flavor/aroma intermediate in certain flavor systems. In industrial and household contexts, it may appear as a fragrance additive in detergents, cleaners, and air-care products. The ester can serve as a synthetic building block or intermediate in aroma-chemical syntheses and, when incorporated into polymers, coatings, or inks, can impart scent or act as a processing additive within regulatory limits. Handling is subject to standard chemical-safety practices and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 260.16
    methanol 299.89
    isopropanol 170.55
    water 0.37
    ethyl acetate 306.76
    n-propanol 212.44
    acetone 633.46
    n-butanol 222.19
    acetonitrile 345.86
    DMF 1361.09
    toluene 179.86
    isobutanol 168.38
    1,4-dioxane 388.49
    methyl acetate 381.69
    THF 747.34
    2-butanone 482.13
    n-pentanol 127.3
    sec-butanol 207.47
    n-hexane 8.81
    ethylene glycol 66.43
    NMP 1151.56
    cyclohexane 18.69
    DMSO 993.18
    n-butyl acetate 217.26
    n-octanol 41.74
    chloroform 843.25
    n-propyl acetate 158.12
    acetic acid 659.54
    dichloromethane 848.79
    cyclohexanone 668.27
    propylene glycol 105.63
    isopropyl acetate 169.39
    DMAc 1122.75
    2-ethoxyethanol 227.77
    isopentanol 215.75
    n-heptane 3.39
    ethyl formate 253.35
    1,2-dichloroethane 714.11
    n-hexanol 130.83
    2-methoxyethanol 541.08
    isobutyl acetate 96.48
    tetrachloromethane 58.54
    n-pentyl acetate 93.64
    transcutol 669.65
    n-heptanol 44.35
    ethylbenzene 83.08
    MIBK 195.9
    2-propoxyethanol 276.27
    tert-butanol 246.07
    MTBE 202.59
    2-butoxyethanol 122.53
    propionic acid 292.61
    o-xylene 115.71
    formic acid 244.15
    diethyl ether 167.91
    m-xylene 117.57
    p-xylene 106.17
    chlorobenzene 332.06
    dimethyl carbonate 186.04
    n-octane 1.71
    formamide 443.94
    cyclopentanone 794.79
    2-pentanone 341.48
    anisole 204.34
    cyclopentyl methyl ether 305.89
    gamma-butyrolactone 818.87
    1-methoxy-2-propanol 366.03
    pyridine 581.38
    3-pentanone 260.7
    furfural 753.88
    n-dodecane 1.77
    diethylene glycol 251.58
    diisopropyl ether 42.58
    tert-amyl alcohol 251.27
    acetylacetone 408.84
    n-hexadecane 2.12
    acetophenone 225.07
    methyl propionate 314.28
    isopentyl acetate 201.74
    trichloroethylene 1442.35
    n-nonanol 37.22
    cyclohexanol 246.43
    benzyl alcohol 198.07
    2-ethylhexanol 80.97
    isooctanol 38.5
    dipropyl ether 52.15
    1,2-dichlorobenzene 283.35
    ethyl lactate 101.79
    propylene carbonate 430.13
    n-methylformamide 526.28
    2-pentanol 134.63
    n-pentane 8.55
    1-propoxy-2-propanol 174.35
    1-methoxy-2-propyl acetate 220.07
    2-(2-methoxypropoxy) propanol 164.54
    mesitylene 59.33
    ε-caprolactone 506.07
    p-cymene 44.15
    epichlorohydrin 994.35
    1,1,1-trichloroethane 455.51
    2-aminoethanol 145.71
    morpholine-4-carbaldehyde 741.47
    sulfolane 959.1
    2,2,4-trimethylpentane 9.14
    2-methyltetrahydrofuran 515.39
    n-hexyl acetate 143.38
    isooctane 5.13
    2-(2-butoxyethoxy)ethanol 211.8
    sec-butyl acetate 116.66
    tert-butyl acetate 207.33
    decalin 13.47
    glycerin 163.12
    diglyme 386.87
    acrylic acid 335.56
    isopropyl myristate 44.99
    n-butyric acid 356.92
    acetyl acetate 236.9
    di(2-ethylhexyl) phthalate 68.41
    ethyl propionate 158.29
    nitromethane 1078.95
    1,2-diethoxyethane 143.01
    benzonitrile 266.88
    trioctyl phosphate 41.93
    1-bromopropane 245.06
    gamma-valerolactone 854.9
    n-decanol 26.75
    triethyl phosphate 77.8
    4-methyl-2-pentanol 80.67
    propionitrile 252.62
    vinylene carbonate 403.74
    1,1,2-trichlorotrifluoroethane 627.7
    DMS 189.03
    cumene 51.49
    2-octanol 30.44
    2-hexanone 183.65
    octyl acetate 64.72
    limonene 66.55
    1,2-dimethoxyethane 397.34
    ethyl orthosilicate 67.4
    tributyl phosphate 62.71
    diacetone alcohol 293.86
    N,N-dimethylaniline 136.21
    acrylonitrile 394.16
    aniline 293.17
    1,3-propanediol 240.23
    bromobenzene 311.29
    dibromomethane 512.22
    1,1,2,2-tetrachloroethane 1065.42
    2-methyl-cyclohexyl acetate 121.27
    tetrabutyl urea 81.63
    diisobutyl methanol 41.62
    2-phenylethanol 171.88
    styrene 111.67
    dioctyl adipate 86.01
    dimethyl sulfate 340.22
    ethyl butyrate 128.4
    methyl lactate 186.18
    butyl lactate 98.86
    diethyl carbonate 102.87
    propanediol butyl ether 133.78
    triethyl orthoformate 87.48
    p-tert-butyltoluene 41.59
    methyl 4-tert-butylbenzoate 136.99
    morpholine 577.44
    tert-butylamine 115.72
    n-dodecanol 20.17
    dimethoxymethane 393.19
    ethylene carbonate 308.29
    cyrene 201.85
    2-ethoxyethyl acetate 158.83
    2-ethylhexyl acetate 149.83
    1,2,4-trichlorobenzene 362.26
    4-methylpyridine 665.41
    dibutyl ether 47.22
    2,6-dimethyl-4-heptanol 41.62
    DEF 492.83
    dimethyl isosorbide 293.24
    tetrachloroethylene 530.77
    eugenol 144.26
    triacetin 154.45
    span 80 118.58
    1,4-butanediol 77.54
    1,1-dichloroethane 521.73
    2-methyl-1-pentanol 162.8
    methyl formate 400.51
    2-methyl-1-butanol 219.56
    n-decane 2.82
    butyronitrile 262.62
    3,7-dimethyl-1-octanol 62.49
    1-chlorooctane 25.9
    1-chlorotetradecane 9.68
    n-nonane 2.49
    undecane 2.15
    tert-butylcyclohexane 10.78
    cyclooctane 4.95
    cyclopentanol 247.08
    tetrahydropyran 374.0
    tert-amyl methyl ether 185.98
    2,5,8-trioxanonane 245.64
    1-hexene 53.04
    2-isopropoxyethanol 149.75
    2,2,2-trifluoroethanol 217.95
    methyl butyrate 235.9

    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