3(2H)-Furanone, 5-methyl-2-octyl-

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  • Identifiers

    CAS number
    57877-72-2

    Molecular formula
    C13H22O2

    SMILES
    CCCCCCCCC1C(=O)C=C(O1)C

  • Odor profile

    Fruity 67.31%
    Floral 58.89%
    Jasmin 56.14%
    Lactonic 53.29%
    Peach 48.83%
    Waxy 44.06%
    Fatty 44.04%
    Sweet 42.92%
    Coconut 42.65%
    Creamy 40.54%

    Scent© AI

  • Properties

    XLogP3-AA
    4.4

    Molecular weight
    210.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    288°C

    Flash point est.
    115.29 ˚C

  • Synonyms

    • Cepanone
    • 3(2H)-Furanone, 5-methyl-2-octyl-
    • 5-Methyl-2-octyl-3(2H)-furanone
    • 2H-Furan-3-one, 5-methyl-2-octyl
    • 2,3-Dihydro-5-methyl-2-n-octylfuran-3-one
    • 2,3-Dihydro-2-n-octyl-5-methyl-furan-3-one
    • 57877-72-2
    • 5-methyl-2-octyluran-3-one
    • SCHEMBL18548753
    • DTXSID00336154
    • CHEBI:174067
    • ZLLDSWALGJWTSW-UHFFFAOYSA-N
    • 5-Methyl-2-octyl-3(2H)-furanone #
    • 2,3-dihydro-2-octyl-5-methylfuran-3-one
    • 5-methyl-2-octyl-2,3-dihydrofuran-3-one

  • Applications

    3(2H)-Furanone, 5-methyl-2-octyl- (CAS 57877-72-2) is a long-chain, hydrophobic furanone with moderate volatility; it is studied and used as a flavor/fragrance ingredient to impart or reinforce sweet, caramelized, lactonic/creamy and tropical-fruity notes in beverages, confectionery, dairy/non-dairy analogs and baked goods; as a modulator that extends substantivity and builds body and warmth in fine fragrances, personal care and household products; as a reference standard for GC-MS/LC-MS method development, aroma-release/kinetics and stability studies; and as a synthetic building block for furanone-based odorants, pharma/agro intermediates and specialty materials; any commercial use should undergo safety assessment and comply with applicable regulations and standards.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3283.59
    methanol 3267.8
    isopropanol 2893.36
    water 0.15
    ethyl acetate 5026.23
    n-propanol 2801.35
    acetone 5840.3
    n-butanol 2696.61
    acetonitrile 4960.32
    DMF 2736.43
    toluene 1740.89
    isobutanol 2332.03
    1,4-dioxane 4109.12
    methyl acetate 3259.36
    THF 5172.33
    2-butanone 3987.08
    n-pentanol 1679.76
    sec-butanol 2557.13
    n-hexane 465.13
    ethylene glycol 259.39
    NMP 2328.71
    cyclohexane 993.1
    DMSO 3254.86
    n-butyl acetate 3016.91
    n-octanol 610.38
    chloroform 9106.32
    n-propyl acetate 2677.44
    acetic acid 2111.08
    dichloromethane 8722.08
    cyclohexanone 5825.16
    propylene glycol 530.54
    isopropyl acetate 3154.03
    DMAc 1990.18
    2-ethoxyethanol 1781.03
    isopentanol 2413.47
    n-heptane 174.06
    ethyl formate 1994.04
    1,2-dichloroethane 5466.8
    n-hexanol 1588.31
    2-methoxyethanol 2638.86
    isobutyl acetate 1536.29
    tetrachloromethane 1350.78
    n-pentyl acetate 1624.14
    transcutol 5951.9
    n-heptanol 544.79
    ethylbenzene 800.22
    MIBK 1963.82
    2-propoxyethanol 2182.88
    tert-butanol 2944.34
    MTBE 3892.62
    2-butoxyethanol 1040.9
    propionic acid 1905.02
    o-xylene 844.11
    formic acid 410.55
    diethyl ether 4603.62
    m-xylene 998.8
    p-xylene 1008.99
    chlorobenzene 2564.57
    dimethyl carbonate 752.48
    n-octane 79.47
    formamide 726.48
    cyclopentanone 4421.14
    2-pentanone 3829.78
    anisole 1512.57
    cyclopentyl methyl ether 2967.08
    gamma-butyrolactone 4112.41
    1-methoxy-2-propanol 2104.54
    pyridine 4175.5
    3-pentanone 2409.66
    furfural 2766.72
    n-dodecane 60.62
    diethylene glycol 1179.51
    diisopropyl ether 1152.78
    tert-amyl alcohol 2347.9
    acetylacetone 3220.91
    n-hexadecane 75.59
    acetophenone 1305.65
    methyl propionate 2556.54
    isopentyl acetate 2448.05
    trichloroethylene 8094.44
    n-nonanol 520.51
    cyclohexanol 2795.26
    benzyl alcohol 1135.88
    2-ethylhexanol 917.92
    isooctanol 488.7
    dipropyl ether 1301.57
    1,2-dichlorobenzene 2056.84
    ethyl lactate 677.04
    propylene carbonate 2338.44
    n-methylformamide 1474.84
    2-pentanol 2008.77
    n-pentane 357.73
    1-propoxy-2-propanol 1636.25
    1-methoxy-2-propyl acetate 2002.95
    2-(2-methoxypropoxy) propanol 983.83
    mesitylene 631.13
    ε-caprolactone 4190.42
    p-cymene 412.43
    epichlorohydrin 5087.62
    1,1,1-trichloroethane 5276.74
    2-aminoethanol 783.84
    morpholine-4-carbaldehyde 2423.72
    sulfolane 3726.38
    2,2,4-trimethylpentane 168.38
    2-methyltetrahydrofuran 4842.11
    n-hexyl acetate 1965.79
    isooctane 142.83
    2-(2-butoxyethoxy)ethanol 1441.89
    sec-butyl acetate 1800.25
    tert-butyl acetate 2527.46
    decalin 320.07
    glycerin 572.23
    diglyme 2685.39
    acrylic acid 1191.6
    isopropyl myristate 615.12
    n-butyric acid 3579.72
    acetyl acetate 2277.41
    di(2-ethylhexyl) phthalate 470.98
    ethyl propionate 2053.22
    nitromethane 3449.33
    1,2-diethoxyethane 2670.9
    benzonitrile 1971.89
    trioctyl phosphate 338.55
    1-bromopropane 3894.82
    gamma-valerolactone 4303.86
    n-decanol 356.58
    triethyl phosphate 518.84
    4-methyl-2-pentanol 932.62
    propionitrile 3458.13
    vinylene carbonate 1979.53
    1,1,2-trichlorotrifluoroethane 2556.57
    DMS 1318.0
    cumene 489.5
    2-octanol 447.05
    2-hexanone 2378.65
    octyl acetate 731.17
    limonene 731.97
    1,2-dimethoxyethane 3244.26
    ethyl orthosilicate 533.2
    tributyl phosphate 498.94
    diacetone alcohol 1745.7
    N,N-dimethylaniline 771.22
    acrylonitrile 3051.88
    aniline 1899.06
    1,3-propanediol 1355.16
    bromobenzene 2953.06
    dibromomethane 6217.36
    1,1,2,2-tetrachloroethane 6401.2
    2-methyl-cyclohexyl acetate 1006.47
    tetrabutyl urea 570.84
    diisobutyl methanol 488.48
    2-phenylethanol 1038.08
    styrene 1187.61
    dioctyl adipate 817.41
    dimethyl sulfate 963.53
    ethyl butyrate 1560.16
    methyl lactate 768.6
    butyl lactate 892.19
    diethyl carbonate 966.67
    propanediol butyl ether 944.44
    triethyl orthoformate 905.38
    p-tert-butyltoluene 390.15
    methyl 4-tert-butylbenzoate 865.62
    morpholine 5339.28
    tert-butylamine 2002.44
    n-dodecanol 265.34
    dimethoxymethane 2039.3
    ethylene carbonate 2036.79
    cyrene 714.53
    2-ethoxyethyl acetate 1883.23
    2-ethylhexyl acetate 1729.87
    1,2,4-trichlorobenzene 2225.49
    4-methylpyridine 3950.39
    dibutyl ether 1354.12
    2,6-dimethyl-4-heptanol 488.48
    DEF 2980.56
    dimethyl isosorbide 1492.01
    tetrachloroethylene 3908.0
    eugenol 800.71
    triacetin 1388.39
    span 80 871.07
    1,4-butanediol 551.55
    1,1-dichloroethane 6176.24
    2-methyl-1-pentanol 1485.07
    methyl formate 1091.85
    2-methyl-1-butanol 2213.75
    n-decane 117.32
    butyronitrile 3797.21
    3,7-dimethyl-1-octanol 704.26
    1-chlorooctane 599.77
    1-chlorotetradecane 208.73
    n-nonane 118.02
    undecane 79.56
    tert-butylcyclohexane 247.88
    cyclooctane 241.89
    cyclopentanol 2344.56
    tetrahydropyran 6056.7
    tert-amyl methyl ether 2097.53
    2,5,8-trioxanonane 1616.91
    1-hexene 1704.63
    2-isopropoxyethanol 1409.39
    2,2,2-trifluoroethanol 580.18
    methyl butyrate 2871.99

    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
Onion, welsh 8002-72-0 Allium fistulosum L. var. Maichuon, fam. Liliaceae 0.84%
Scallion Allium fistulosum L. var. Caespitosum, fam. Liliaceae 0.11%
Scallion (Cuba) Allium fistulosum L., fam. Liliaceae 0.6%