Whiskey lactone

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  • Identifiers

    CAS number
    39212-23-2

    Molecular formula
    C9H16O2

    SMILES
    CCCCC1C(CC(=O)O1)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Coconut 65.17%
    Floral 64.63%
    Lactonic 63.27%
    Sweet 59.07%
    Spicy 52.67%
    Creamy 51.58%
    Coumarinic 51.12%
    Jasmin 48.57%
    Green 46.29%
    Celery 44.75%

    Scent© AI

  • Properties

    XLogP3-AA
    2.5

    Molecular weight
    156.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    258°C

    Flash point est.
    88.98 ˚C

    Solubility expt.

    • soluble in water to <0.1%; soluble in hexane to >50%

  • Synonyms

    • Whiskey lactone
    • 39212-23-2
    • 5-butyl-4-methyloxolan-2-one
    • Methyloctalactone
    • Quercuslactone a
    • Oaklactone
    • 2(3H)-Furanone, 5-butyldihydro-4-methyl-
    • 3-Methyl-4-octanolide
    • 5-Butyl-4-methyldihydro-2(3H)-furanone
    • 5-Butyldihydro-4-methyl-2(3H)-furanone
    • 5-Butyldihydro-4-methylfuran-2(3H)-one
    • DTXSID90865948
    • trans-Whiskeylactone
    • t-Whiskylactone
    • (E)-Whiskylactone
    • UNII-HKX8Y5BUAO
    • beta-Methyl-gamma-octalactone
    • FEMA No. 3803
    • EINECS 254-357-4
    • MFCD00209540
    • Trans-quercus lactone
    • 4-Hydroxy-3-methyloctanoic acid lactone
    • HKX8Y5BUAO
    • 5-Butyl-4-methyl-dihydro-2(3H)-furanone
    • Whiskey lactone, >=98%
    • SCHEMBL114791
    • beta-Methyl-gamma-octanolactone
    • Whiskey lactone, >=98%, FG
    • DTXCID70213246
    • CHEBI:171753
    • 3-METHYL-GAMMA-OCTALACTONE
    • .beta.-Methyl-.gamma.-octalactone
    • PBA63867
    • AKOS015915484
    • FW34238
    • 5-Butyl-4-methyldihydrofuran-2(3H)-one
    • AS-15195
    • DB-049390
    • CS-0207158
    • M2516
    • NS00012943
    • 2(3H)-Furanone, dihydro, 5-butyl-4-methyl
    • D91607
    • |A-Methyl-|A-octanolactone (mixture of isomers)

  • Applications

    Whiskey lactone (scientific name: cis-3-methyl-4-octanolide, CAS 39212-23-2) is widely employed as a flavoring agent that delivers the hallmark oak-wood aroma to whisky, wine, craft beer, blended spirits, alcohol-free imitations, and numerous foods such as chocolate, cookies, soft drinks, and confectionery; in perfumery it recreates warm woody, dried-fruit and toasted-coconut facets in fine fragrances, scented candles, deodorants, and premium soaps; the compound is also added to flavored tobacco, vape liquids, and high-value animal feed to boost palatability, and is being studied as a sensory maturation marker in beverage production, thanks to its food-grade safety profile and its ability to persist at trace concentrations.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2803.8
    methanol 3562.82
    isopropanol 2411.75
    water 2.07
    ethyl acetate 1286.45
    n-propanol 1964.79
    acetone 2160.37
    n-butanol 1678.79
    acetonitrile 2020.25
    DMF 1795.46
    toluene 670.36
    isobutanol 1523.17
    1,4-dioxane 1945.77
    methyl acetate 1149.15
    THF 2516.97
    2-butanone 1488.51
    n-pentanol 1199.91
    sec-butanol 1678.46
    n-hexane 130.71
    ethylene glycol 382.37
    NMP 1377.65
    cyclohexane 205.0
    DMSO 1972.99
    n-butyl acetate 1303.64
    n-octanol 520.22
    chloroform 5241.25
    n-propyl acetate 822.01
    acetic acid 1872.23
    dichloromethane 4147.41
    cyclohexanone 2111.71
    propylene glycol 648.39
    isopropyl acetate 845.91
    DMAc 1056.8
    2-ethoxyethanol 968.89
    isopentanol 1489.02
    n-heptane 57.84
    ethyl formate 1067.09
    1,2-dichloroethane 1821.18
    n-hexanol 1241.76
    2-methoxyethanol 1687.53
    isobutyl acetate 555.82
    tetrachloromethane 628.55
    n-pentyl acetate 656.87
    transcutol 2928.26
    n-heptanol 449.6
    ethylbenzene 371.76
    MIBK 694.41
    2-propoxyethanol 1433.58
    tert-butanol 2028.08
    MTBE 1277.72
    2-butoxyethanol 705.45
    propionic acid 1281.56
    o-xylene 388.64
    formic acid 562.81
    diethyl ether 1102.81
    m-xylene 440.36
    p-xylene 520.36
    chlorobenzene 1227.85
    dimethyl carbonate 303.31
    n-octane 29.34
    formamide 699.01
    cyclopentanone 1963.64
    2-pentanone 1193.65
    anisole 750.57
    cyclopentyl methyl ether 995.73
    gamma-butyrolactone 2134.44
    1-methoxy-2-propanol 1250.28
    pyridine 1984.22
    3-pentanone 653.92
    furfural 1866.57
    n-dodecane 29.21
    diethylene glycol 885.31
    diisopropyl ether 309.16
    tert-amyl alcohol 1411.47
    acetylacetone 1119.18
    n-hexadecane 34.4
    acetophenone 673.46
    methyl propionate 767.13
    isopentyl acetate 1053.05
    trichloroethylene 3616.15
    n-nonanol 405.64
    cyclohexanol 1324.18
    benzyl alcohol 748.92
    2-ethylhexanol 574.09
    isooctanol 361.61
    dipropyl ether 469.05
    1,2-dichlorobenzene 971.19
    ethyl lactate 342.11
    propylene carbonate 1312.98
    n-methylformamide 1208.15
    2-pentanol 1089.64
    n-pentane 112.29
    1-propoxy-2-propanol 985.33
    1-methoxy-2-propyl acetate 816.52
    2-(2-methoxypropoxy) propanol 644.26
    mesitylene 270.62
    ε-caprolactone 1610.65
    p-cymene 231.24
    epichlorohydrin 2181.56
    1,1,1-trichloroethane 1922.91
    2-aminoethanol 911.9
    morpholine-4-carbaldehyde 1382.25
    sulfolane 1970.61
    2,2,4-trimethylpentane 73.65
    2-methyltetrahydrofuran 1905.65
    n-hexyl acetate 950.44
    isooctane 62.0
    2-(2-butoxyethoxy)ethanol 914.33
    sec-butyl acetate 548.77
    tert-butyl acetate 758.49
    decalin 100.29
    glycerin 657.71
    diglyme 1447.32
    acrylic acid 1046.09
    isopropyl myristate 291.3
    n-butyric acid 1968.78
    acetyl acetate 777.52
    di(2-ethylhexyl) phthalate 315.48
    ethyl propionate 571.9
    nitromethane 2054.37
    1,2-diethoxyethane 898.24
    benzonitrile 1331.96
    trioctyl phosphate 216.62
    1-bromopropane 1323.97
    gamma-valerolactone 2137.78
    n-decanol 274.31
    triethyl phosphate 232.65
    4-methyl-2-pentanol 569.72
    propionitrile 1500.54
    vinylene carbonate 1260.92
    1,1,2-trichlorotrifluoroethane 1466.77
    DMS 554.94
    cumene 264.63
    2-octanol 344.43
    2-hexanone 909.78
    octyl acetate 390.07
    limonene 341.43
    1,2-dimethoxyethane 1564.15
    ethyl orthosilicate 225.13
    tributyl phosphate 291.42
    diacetone alcohol 814.45
    N,N-dimethylaniline 448.75
    acrylonitrile 1676.67
    aniline 978.58
    1,3-propanediol 1168.62
    bromobenzene 1326.41
    dibromomethane 2805.51
    1,1,2,2-tetrachloroethane 2813.93
    2-methyl-cyclohexyl acetate 471.51
    tetrabutyl urea 326.7
    diisobutyl methanol 295.32
    2-phenylethanol 748.98
    styrene 518.38
    dioctyl adipate 411.3
    dimethyl sulfate 458.96
    ethyl butyrate 633.0
    methyl lactate 416.51
    butyl lactate 509.02
    diethyl carbonate 402.58
    propanediol butyl ether 820.47
    triethyl orthoformate 367.32
    p-tert-butyltoluene 214.29
    methyl 4-tert-butylbenzoate 529.07
    morpholine 2340.76
    tert-butylamine 1256.63
    n-dodecanol 190.01
    dimethoxymethane 881.55
    ethylene carbonate 1038.54
    cyrene 482.22
    2-ethoxyethyl acetate 742.9
    2-ethylhexyl acetate 703.19
    1,2,4-trichlorobenzene 1141.72
    4-methylpyridine 1930.94
    dibutyl ether 495.84
    2,6-dimethyl-4-heptanol 295.32
    DEF 1025.69
    dimethyl isosorbide 866.45
    tetrachloroethylene 1708.45
    eugenol 578.77
    triacetin 673.67
    span 80 626.05
    1,4-butanediol 527.43
    1,1-dichloroethane 2490.98
    2-methyl-1-pentanol 1058.2
    methyl formate 864.41
    2-methyl-1-butanol 1272.85
    n-decane 52.83
    butyronitrile 1783.0
    3,7-dimethyl-1-octanol 509.96
    1-chlorooctane 294.05
    1-chlorotetradecane 101.1
    n-nonane 52.13
    undecane 37.17
    tert-butylcyclohexane 97.64
    cyclooctane 53.21
    cyclopentanol 1412.29
    tetrahydropyran 2135.2
    tert-amyl methyl ether 705.41
    2,5,8-trioxanonane 929.04
    1-hexene 630.49
    2-isopropoxyethanol 721.91
    2,2,2-trifluoroethanol 453.67
    methyl butyrate 935.95

    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

Botanical

Name CAS Botanical Proportion
Baga fruit Annona glabra L., fam. Annonaceae 0.01%