2H-Pyran-2-one, 4-methyl-6-(1-methylethyl)-

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  • Identifiers

    CAS number
    50405-95-3

    Molecular formula
    C9H12O2

    SMILES
    CC1=CC(=O)OC(=C1)C(C)C

    Safety labels

  • Odor profile

    Fragrance
    Green 52.11%
    Sweet 40.53%
    Nutty 38.67%
    Fatty 36.44%
    Caramellic 36.1%
    Fruity 33.73%
    Herbal 31.18%
    Musty 30.21%
    Earthy 29.24%
    Creamy 29.13%

     

    Flavor
    Spice 31.93%
    Green 29.77%
    Woody 28.4%
    Herbal 26.94%
    Musty 25.76%
    Burnt 25.11%
    Earthy 23.23%
    Phenolic 22.0%
    Roasted 21.3%
    Spicy 21.18%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    7.25 (neutral)

    Molecular weight
    152.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    259°C

    Flash point

    • 81.03 ˚C est.

  • Synonyms

    • 2H-Pyran-2-one, 4-methyl-6-(1-methylethyl)-
    • 4-Methyl-6-(1-methylethyl)-2H-pyran-2-one
    • EINECS 256-579-7
    • 6-Isopropyl-4-methyl-alpha-pyrone
    • DTXSID3068548
    • RefChem:90144
    • DTXCID0040836
    • 256-579-7
    • 50405-95-3
    • 4-methyl-6-propan-2-ylpyran-2-one
    • JAG4B3CE2J
    • 4-Methyl-6-(propan-2-yl)-2H-pyran-2-one
    • SCHEMBL8368041
    • CHEMBL2252918
    • 4-Methyl-6-isopropyl-alpha-pyrone
    • 4-methyl-6-isopropyl-.alpha.-pyrone
    • DB-263188
    • NS00012760
    • 50405-95-3

  • Applications

    Primarily used as a fragrance and aroma compound, 2H-Pyran-2-one, 4-methyl-6-(1-methylethyl)- provides fruity and green notes in perfumery and may serve as an intermediate in fragrance and flavor chemistry. It is commonly evaluated for use in cosmetics and personal care products as a scented ingredient, and in household products such as air fresheners and detergents for odor contribution. In industrial manufacturing, it may function as an aroma/intermediate in the synthesis of more complex fragrance compounds. It could also be explored for use in coatings and inks to impart a specific odor profile, subject to formulation constraints and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 457.53
    methanol 505.61
    isopropanol 565.46
    water 1.83
    ethyl acetate 525.0
    n-propanol 520.74
    acetone 952.95
    n-butanol 475.77
    acetonitrile 510.41
    DMF 1577.94
    toluene 343.94
    isobutanol 487.41
    1,4-dioxane 960.08
    methyl acetate 627.44
    THF 1595.18
    2-butanone 844.6
    n-pentanol 350.29
    sec-butanol 581.21
    n-hexane 121.53
    ethylene glycol 156.81
    NMP 1022.19
    cyclohexane 111.28
    DMSO 893.13
    n-butyl acetate 428.62
    n-octanol 337.8
    chloroform 1346.56
    n-propyl acetate 328.29
    acetic acid 322.67
    dichloromethane 1220.57
    cyclohexanone 974.19
    propylene glycol 267.63
    isopropyl acetate 337.91
    DMAc 987.01
    2-ethoxyethanol 343.13
    isopentanol 427.3
    n-heptane 60.25
    ethyl formate 356.83
    1,2-dichloroethane 844.37
    n-hexanol 533.46
    2-methoxyethanol 626.97
    isobutyl acetate 234.81
    tetrachloromethane 171.13
    n-pentyl acetate 300.89
    transcutol 583.22
    n-heptanol 269.8
    ethylbenzene 253.46
    MIBK 429.06
    2-propoxyethanol 582.28
    tert-butanol 700.13
    MTBE 712.85
    2-butoxyethanol 338.84
    propionic acid 407.27
    o-xylene 261.43
    formic acid 94.79
    diethyl ether 544.04
    m-xylene 303.49
    p-xylene 317.93
    chlorobenzene 452.76
    dimethyl carbonate 256.64
    n-octane 44.96
    formamide 137.5
    cyclopentanone 1263.6
    2-pentanone 655.37
    anisole 433.22
    cyclopentyl methyl ether 693.82
    gamma-butyrolactone 1129.44
    1-methoxy-2-propanol 599.59
    pyridine 669.43
    3-pentanone 519.34
    furfural 787.18
    n-dodecane 43.79
    diethylene glycol 360.01
    diisopropyl ether 203.44
    tert-amyl alcohol 645.5
    acetylacetone 619.52
    n-hexadecane 49.88
    acetophenone 357.14
    methyl propionate 514.53
    isopentyl acetate 388.71
    trichloroethylene 1413.24
    n-nonanol 269.2
    cyclohexanol 505.71
    benzyl alcohol 311.81
    2-ethylhexanol 289.8
    isooctanol 229.86
    dipropyl ether 277.15
    1,2-dichlorobenzene 403.87
    ethyl lactate 200.81
    propylene carbonate 597.38
    n-methylformamide 498.85
    2-pentanol 418.71
    n-pentane 101.07
    1-propoxy-2-propanol 422.53
    1-methoxy-2-propyl acetate 371.86
    2-(2-methoxypropoxy) propanol 310.18
    mesitylene 210.19
    ε-caprolactone 681.5
    p-cymene 146.92
    epichlorohydrin 1194.4
    1,1,1-trichloroethane 755.57
    2-aminoethanol 263.46
    morpholine-4-carbaldehyde 838.28
    sulfolane 1351.75
    2,2,4-trimethylpentane 65.36
    2-methyltetrahydrofuran 1064.03
    n-hexyl acetate 494.29
    isooctane 56.7
    2-(2-butoxyethoxy)ethanol 385.26
    sec-butyl acetate 242.55
    tert-butyl acetate 409.13
    decalin 81.24
    glycerin 268.44
    diglyme 587.65
    acrylic acid 345.6
    isopropyl myristate 189.52
    n-butyric acid 491.98
    acetyl acetate 284.34
    di(2-ethylhexyl) phthalate 172.02
    ethyl propionate 314.7
    nitromethane 631.25
    1,2-diethoxyethane 326.4
    benzonitrile 414.45
    trioctyl phosphate 147.52
    1-bromopropane 616.26
    gamma-valerolactone 1104.08
    n-decanol 205.69
    triethyl phosphate 143.37
    4-methyl-2-pentanol 265.92
    propionitrile 491.79
    vinylene carbonate 494.73
    1,1,2-trichlorotrifluoroethane 552.63
    DMS 349.47
    cumene 186.83
    2-octanol 243.69
    2-hexanone 432.7
    octyl acetate 254.03
    limonene 212.93
    1,2-dimethoxyethane 665.69
    ethyl orthosilicate 137.7
    tributyl phosphate 154.88
    diacetone alcohol 465.82
    N,N-dimethylaniline 304.06
    acrylonitrile 582.73
    aniline 349.43
    1,3-propanediol 353.26
    bromobenzene 492.47
    dibromomethane 841.27
    1,1,2,2-tetrachloroethane 1095.11
    2-methyl-cyclohexyl acetate 250.66
    tetrabutyl urea 209.96
    diisobutyl methanol 170.2
    2-phenylethanol 361.37
    styrene 289.59
    dioctyl adipate 235.43
    dimethyl sulfate 435.44
    ethyl butyrate 268.37
    methyl lactate 271.47
    butyl lactate 221.43
    diethyl carbonate 182.27
    propanediol butyl ether 366.7
    triethyl orthoformate 178.84
    p-tert-butyltoluene 155.43
    methyl 4-tert-butylbenzoate 350.29
    morpholine 983.72
    tert-butylamine 456.87
    n-dodecanol 162.13
    dimethoxymethane 730.3
    ethylene carbonate 403.69
    cyrene 309.67
    2-ethoxyethyl acetate 318.73
    2-ethylhexyl acetate 300.64
    1,2,4-trichlorobenzene 461.29
    4-methylpyridine 717.16
    dibutyl ether 274.19
    2,6-dimethyl-4-heptanol 170.2
    DEF 611.55
    dimethyl isosorbide 482.19
    tetrachloroethylene 599.51
    eugenol 344.18
    triacetin 309.79
    span 80 298.78
    1,4-butanediol 187.02
    1,1-dichloroethane 918.79
    2-methyl-1-pentanol 340.63
    methyl formate 432.13
    2-methyl-1-butanol 449.33
    n-decane 67.72
    butyronitrile 525.53
    3,7-dimethyl-1-octanol 277.76
    1-chlorooctane 258.24
    1-chlorotetradecane 104.32
    n-nonane 69.23
    undecane 53.05
    tert-butylcyclohexane 89.53
    cyclooctane 47.91
    cyclopentanol 597.11
    tetrahydropyran 962.96
    tert-amyl methyl ether 515.02
    2,5,8-trioxanonane 425.13
    1-hexene 350.84
    2-isopropoxyethanol 300.1
    2,2,2-trifluoroethanol 134.77
    methyl butyrate 435.11

    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