3-hydroxy-5-methoxy-6-methyl-2-pentyl-4H-pyran-4-one

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  • Identifiers

    CAS number
    125263-70-9

    Molecular formula
    C12H18O4

    SMILES
    CCCCCC1=C(C(=O)C(=C(O1)C)OC)O

    Safety labels

  • Odor profile

    Fragrance
    Fruity 69.81%
    Sweet 51.17%
    Caramellic 47.49%
    Burnt 40.73%
    Spicy 37.19%
    Phenolic 29.76%
    Creamy 27.19%
    Berry 27.19%
    Woody 23.89%
    Strawberry 23.8%

     

    Flavor
    Spice 36.11%
    Burnt 35.05%
    Spicy 34.55%
    Smoky 29.82%
    Phenolic 29.51%
    Woody 28.16%
    Earthy 27.67%
    Caramel 27.31%
    Roasted 26.73%
    Creamy 26.26%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    9.08 (weak base)

    Molecular weight
    226.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    550°C

    Melting point expt.

    • 80 - 81 °C

    Flash point

    • 128.66 ˚C est.

  • Synonyms

    • Allixin
    • 125263-70-9
    • 3-Hydroxy-5-methoxy-6-methyl-2-pentyl-4H-pyran-4-one
    • 5-hydroxy-3-methoxy-2-methyl-6-pentylpyran-4-one
    • 851A356OPF
    • DTXSID00154719
    • RefChem:911381
    • DTXCID1077210
    • 3-Hydroxy-6-methyl-5-methoxy-2-pentyl-4H-pyran-4-one
    • UNII-851A356OPF
    • 4H-Pyran-4-one, 3-hydroxy-5-methoxy-6-methyl-2-pentyl-
    • starbld0002421
    • LS-127455
    • orb1738354
    • SCHEMBL1229111
    • CHEBI:172466
    • EX-A5173
    • 3-Hydroxy-5-methoxy-6-methyl-2-pentyl-pyran-4-one
    • Q4732945
    • 3-hydroxy-5-methoxy-6-methyl-2-penthyl-4H-pyran-4-one
    • 3-Hydroxy-5-methoxy-6-methyl-2-pentyl-4H-pyran-4-one, 9CI
    • InChI=1/C12H18O4/c1-4-5-6-7-9-10(13)11(14)12(15-3)8(2)16-9/h13H,4-7H2,1-3H
    • 125263-70-9

  • Applications

    3-hydroxy-5-methoxy-6-methyl-2-pentyl-4H-pyran-4-one (CAS 125263-70-9) is primarily used as a fragrance ingredient and odorant in perfumery and cosmetics; it often serves as a precursor or building block for the synthesis of other aroma compounds; in cosmetics and personal care, it may appear as a fragrance component; in household cleaning products, it can function as a scent additive; in industrial manufacturing, it is used as an intermediate for the synthesis of pyranone derivatives used in fragrance applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 475.86
    methanol 591.9
    isopropanol 260.73
    water 0.23
    ethyl acetate 1025.72
    n-propanol 355.06
    acetone 1262.68
    n-butanol 325.34
    acetonitrile 687.53
    DMF 1472.54
    toluene 277.52
    isobutanol 237.5
    1,4-dioxane 912.74
    methyl acetate 848.17
    THF 1271.79
    2-butanone 732.18
    n-pentanol 169.21
    sec-butanol 228.45
    n-hexane 8.33
    ethylene glycol 189.33
    NMP 1134.94
    cyclohexane 43.73
    DMSO 1674.4
    n-butyl acetate 452.9
    n-octanol 57.68
    chloroform 1230.43
    n-propyl acetate 333.34
    acetic acid 1146.3
    dichloromethane 1723.66
    cyclohexanone 1220.53
    propylene glycol 177.59
    isopropyl acetate 447.07
    DMAc 740.3
    2-ethoxyethanol 468.65
    isopentanol 273.56
    n-heptane 7.28
    ethyl formate 605.79
    1,2-dichloroethane 1614.58
    n-hexanol 202.24
    2-methoxyethanol 1219.73
    isobutyl acetate 171.73
    tetrachloromethane 147.12
    n-pentyl acetate 214.87
    transcutol 1001.19
    n-heptanol 83.0
    ethylbenzene 94.11
    MIBK 318.78
    2-propoxyethanol 540.14
    tert-butanol 360.52
    MTBE 322.88
    2-butoxyethanol 250.27
    propionic acid 570.51
    o-xylene 145.49
    formic acid 414.14
    diethyl ether 373.5
    m-xylene 163.07
    p-xylene 115.4
    chlorobenzene 591.85
    dimethyl carbonate 427.05
    n-octane 4.27
    formamide 861.38
    cyclopentanone 1378.51
    2-pentanone 652.01
    anisole 240.9
    cyclopentyl methyl ether 501.93
    gamma-butyrolactone 1728.2
    1-methoxy-2-propanol 668.95
    pyridine 1056.48
    3-pentanone 456.47
    furfural 1464.24
    n-dodecane 4.12
    diethylene glycol 582.51
    diisopropyl ether 85.6
    tert-amyl alcohol 279.92
    acetylacetone 999.16
    n-hexadecane 5.01
    acetophenone 289.58
    methyl propionate 766.78
    isopentyl acetate 366.76
    trichloroethylene 2831.32
    n-nonanol 59.03
    cyclohexanol 399.76
    benzyl alcohol 286.98
    2-ethylhexanol 113.41
    isooctanol 74.15
    dipropyl ether 103.12
    1,2-dichlorobenzene 499.87
    ethyl lactate 176.61
    propylene carbonate 843.07
    n-methylformamide 917.88
    2-pentanol 172.07
    n-pentane 11.3
    1-propoxy-2-propanol 309.54
    1-methoxy-2-propyl acetate 452.9
    2-(2-methoxypropoxy) propanol 191.8
    mesitylene 96.34
    ε-caprolactone 976.03
    p-cymene 66.61
    epichlorohydrin 2103.16
    1,1,1-trichloroethane 963.05
    2-aminoethanol 299.91
    morpholine-4-carbaldehyde 1056.62
    sulfolane 1772.93
    2,2,4-trimethylpentane 12.42
    2-methyltetrahydrofuran 765.95
    n-hexyl acetate 242.05
    isooctane 8.93
    2-(2-butoxyethoxy)ethanol 290.67
    sec-butyl acetate 196.88
    tert-butyl acetate 457.77
    decalin 18.45
    glycerin 348.3
    diglyme 659.86
    acrylic acid 649.33
    isopropyl myristate 75.13
    n-butyric acid 899.13
    acetyl acetate 644.7
    di(2-ethylhexyl) phthalate 99.92
    ethyl propionate 305.31
    nitromethane 2256.78
    1,2-diethoxyethane 320.25
    benzonitrile 417.41
    trioctyl phosphate 68.77
    1-bromopropane 398.51
    gamma-valerolactone 1706.94
    n-decanol 44.33
    triethyl phosphate 110.16
    4-methyl-2-pentanol 102.34
    propionitrile 442.71
    vinylene carbonate 836.26
    1,1,2-trichlorotrifluoroethane 1231.74
    DMS 358.92
    cumene 59.88
    2-octanol 52.05
    2-hexanone 251.11
    octyl acetate 109.44
    limonene 105.94
    1,2-dimethoxyethane 651.09
    ethyl orthosilicate 100.98
    tributyl phosphate 91.88
    diacetone alcohol 507.07
    N,N-dimethylaniline 125.88
    acrylonitrile 771.68
    aniline 468.44
    1,3-propanediol 535.18
    bromobenzene 588.95
    dibromomethane 910.29
    1,1,2,2-tetrachloroethane 1702.18
    2-methyl-cyclohexyl acetate 174.6
    tetrabutyl urea 114.69
    diisobutyl methanol 69.0
    2-phenylethanol 270.78
    styrene 136.12
    dioctyl adipate 126.04
    dimethyl sulfate 631.8
    ethyl butyrate 226.46
    methyl lactate 378.05
    butyl lactate 178.72
    diethyl carbonate 166.43
    propanediol butyl ether 196.25
    triethyl orthoformate 143.28
    p-tert-butyltoluene 63.57
    methyl 4-tert-butylbenzoate 207.85
    morpholine 1155.97
    tert-butylamine 160.38
    n-dodecanol 33.34
    dimethoxymethane 847.51
    ethylene carbonate 731.53
    cyrene 277.28
    2-ethoxyethyl acetate 371.98
    2-ethylhexyl acetate 257.22
    1,2,4-trichlorobenzene 548.88
    4-methylpyridine 815.07
    dibutyl ether 82.27
    2,6-dimethyl-4-heptanol 69.0
    DEF 685.78
    dimethyl isosorbide 415.17
    tetrachloroethylene 1075.99
    eugenol 211.09
    triacetin 233.71
    span 80 166.18
    1,4-butanediol 155.32
    1,1-dichloroethane 976.69
    2-methyl-1-pentanol 165.11
    methyl formate 851.65
    2-methyl-1-butanol 244.04
    n-decane 6.16
    butyronitrile 416.08
    3,7-dimethyl-1-octanol 79.3
    1-chlorooctane 48.08
    1-chlorotetradecane 20.44
    n-nonane 5.22
    undecane 4.93
    tert-butylcyclohexane 13.81
    cyclooctane 11.07
    cyclopentanol 410.18
    tetrahydropyran 808.32
    tert-amyl methyl ether 225.61
    2,5,8-trioxanonane 363.34
    1-hexene 47.34
    2-isopropoxyethanol 250.06
    2,2,2-trifluoroethanol 395.93
    methyl butyrate 425.75

    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