Isoamyl 4-(2-furan)butyrate

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  • Identifiers

    CAS number
    7779-66-0

    Molecular formula
    C13H20O3

    SMILES
    CC(C)CCOC(=O)CCCC1=CC=CO1

  • Odor profile

    Fragrance
    Fruity 90.05%
    Sweet 67.5%
    Caramellic 51.3%
    Floral 45.84%
    Pineapple 44.48%
    Winey 43.77%
    Green 42.81%
    Apple 42.23%
    Apricot 37.09%
    Waxy 36.59%

     

    Flavor
    Fruity 82.34%
    Pineapple 61.57%
    Sweet 60.69%
    Tropical 46.77%
    Green 43.62%
    Apple 38.81%
    Berry 37.12%
    Banana 35.79%
    Ripe 34.98%
    Fruit 34.67%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    6.61 (neutral)

    Molecular weight
    224.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point

    • 263.00 to 265.00 °C. @ 760.00 mm Hg

    Flash point

    • 122.85 ˚C est.

    Solubility expt.

    • Insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • Isoamyl 4-(2-furan)butyrate
    • 2-Furanbutanoic acid, 3-methylbutyl ester
    • 7779-66-0
    • Isoamyl 2-furanbutyrate
    • 3-Methylbutyl 2-furanbutanoate
    • 3-Methylbutyl 2-furanbutyrate
    • FEMA No. 2070
    • Isopentyl 2-furanbutyrate
    • Isoamyl 4-(2-furyl)butyrate
    • 3-Methylbutyl 2-furylbutyrate
    • UNII-37NU54C63L
    • alpha-Isoamyl furfurylpropionate
    • 2-Furanbutyric acid, isopentyl ester
    • 37NU54C63L
    • 3-methylbutyl 4-(furan-2-yl)butanoate
    • DTXSID60228405
    • .ALPHA.-ISOAMYL FURFURYLPROPIONATE
    • ISOPENTYL ALCOHOL, 2-FURANBUTYRATE
    • ISOAMYL 4-(2-FURAN)BUTYRATE [FHFI]
    • Isoamyl 2-furylbutyrate
    • SCHEMBL4236122
    • FEMA 2070
    • DTXCID40150896
    • CHEBI:174159
    • RDRMEIURGDBOHW-UHFFFAOYSA-N
    • Isopentyl 4-(furan-2-yl)butanoate
    • 3-methylbutyl 4-(uran-2-yl)butanoate
    • Q27256689

  • Applications

    Isoamyl 4-(2-furan)butyrate (CAS 7779-66-0) is primarily used as a fragrance ingredient in perfumery and aroma formulations, contributing fruity and warm notes; it may be evaluated for flavor/aroma applications in suitable product systems; in cosmetics and personal care, it serves as a scent component within fragrance formulations; in household products, it can be incorporated to impart a distinctive aroma in cleaners and air fresheners; in industrial manufacturing such as coatings, inks, and polymers, it is used as an odorant/fragrance additive and can serve as an intermediate in fragrance chemistry.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1172.89
    methanol 1943.85
    isopropanol 689.5
    water 0.81
    ethyl acetate 974.94
    n-propanol 722.01
    acetone 1886.83
    n-butanol 636.9
    acetonitrile 1076.65
    DMF 1269.31
    toluene 356.29
    isobutanol 527.23
    1,4-dioxane 1198.75
    methyl acetate 776.05
    THF 1817.43
    2-butanone 1020.98
    n-pentanol 480.87
    sec-butanol 563.58
    n-hexane 29.87
    ethylene glycol 140.01
    NMP 1256.99
    cyclohexane 71.51
    DMSO 2176.68
    n-butyl acetate 531.36
    n-octanol 179.03
    chloroform 2988.42
    n-propyl acetate 588.25
    acetic acid 1585.86
    dichloromethane 2972.16
    cyclohexanone 1544.75
    propylene glycol 271.35
    isopropyl acetate 578.12
    DMAc 1188.49
    2-ethoxyethanol 649.28
    isopentanol 542.67
    n-heptane 13.61
    ethyl formate 540.19
    1,2-dichloroethane 1467.94
    n-hexanol 314.93
    2-methoxyethanol 987.09
    isobutyl acetate 378.75
    tetrachloromethane 191.33
    n-pentyl acetate 318.67
    transcutol 3118.68
    n-heptanol 137.85
    ethylbenzene 182.33
    MIBK 481.09
    2-propoxyethanol 587.67
    tert-butanol 738.29
    MTBE 603.29
    2-butoxyethanol 313.45
    propionic acid 763.52
    o-xylene 221.94
    formic acid 433.18
    diethyl ether 685.28
    m-xylene 238.22
    p-xylene 272.28
    chlorobenzene 717.14
    dimethyl carbonate 283.89
    n-octane 7.5
    formamide 690.35
    cyclopentanone 1463.43
    2-pentanone 844.61
    anisole 447.27
    cyclopentyl methyl ether 683.15
    gamma-butyrolactone 1632.11
    1-methoxy-2-propanol 694.34
    pyridine 1160.25
    3-pentanone 566.2
    furfural 1276.79
    n-dodecane 9.49
    diethylene glycol 461.71
    diisopropyl ether 151.83
    tert-amyl alcohol 581.55
    acetylacetone 973.08
    n-hexadecane 11.39
    acetophenone 489.51
    methyl propionate 630.97
    isopentyl acetate 470.52
    trichloroethylene 3054.62
    n-nonanol 159.19
    cyclohexanol 642.97
    benzyl alcohol 437.32
    2-ethylhexanol 187.17
    isooctanol 123.08
    dipropyl ether 208.65
    1,2-dichlorobenzene 612.04
    ethyl lactate 238.8
    propylene carbonate 879.53
    n-methylformamide 674.44
    2-pentanol 388.86
    n-pentane 20.83
    1-propoxy-2-propanol 416.5
    1-methoxy-2-propyl acetate 514.32
    2-(2-methoxypropoxy) propanol 436.75
    mesitylene 136.02
    ε-caprolactone 1138.55
    p-cymene 99.24
    epichlorohydrin 1879.61
    1,1,1-trichloroethane 1067.03
    2-aminoethanol 358.72
    morpholine-4-carbaldehyde 1163.62
    sulfolane 1678.33
    2,2,4-trimethylpentane 25.56
    2-methyltetrahydrofuran 1159.18
    n-hexyl acetate 482.99
    isooctane 17.9
    2-(2-butoxyethoxy)ethanol 636.8
    sec-butyl acetate 370.88
    tert-butyl acetate 534.71
    decalin 38.38
    glycerin 328.5
    diglyme 1065.93
    acrylic acid 648.31
    isopropyl myristate 161.43
    n-butyric acid 1066.99
    acetyl acetate 628.3
    di(2-ethylhexyl) phthalate 180.29
    ethyl propionate 424.06
    nitromethane 2172.97
    1,2-diethoxyethane 623.58
    benzonitrile 577.3
    trioctyl phosphate 113.07
    1-bromopropane 655.5
    gamma-valerolactone 1616.69
    n-decanol 107.68
    triethyl phosphate 174.67
    4-methyl-2-pentanol 204.87
    propionitrile 595.08
    vinylene carbonate 784.13
    1,1,2-trichlorotrifluoroethane 1102.0
    DMS 440.88
    cumene 122.88
    2-octanol 107.34
    2-hexanone 597.62
    octyl acetate 208.84
    limonene 156.77
    1,2-dimethoxyethane 977.37
    ethyl orthosilicate 167.19
    tributyl phosphate 165.26
    diacetone alcohol 548.92
    N,N-dimethylaniline 279.2
    acrylonitrile 773.78
    aniline 532.55
    1,3-propanediol 511.68
    bromobenzene 732.83
    dibromomethane 1630.63
    1,1,2,2-tetrachloroethane 2133.8
    2-methyl-cyclohexyl acetate 311.78
    tetrabutyl urea 207.53
    diisobutyl methanol 112.49
    2-phenylethanol 325.61
    styrene 252.6
    dioctyl adipate 273.61
    dimethyl sulfate 478.86
    ethyl butyrate 355.51
    methyl lactate 307.6
    butyl lactate 277.51
    diethyl carbonate 249.68
    propanediol butyl ether 421.04
    triethyl orthoformate 241.59
    p-tert-butyltoluene 90.12
    methyl 4-tert-butylbenzoate 353.08
    morpholine 1466.67
    tert-butylamine 405.08
    n-dodecanol 78.87
    dimethoxymethane 708.9
    ethylene carbonate 653.04
    cyrene 415.86
    2-ethoxyethyl acetate 482.66
    2-ethylhexyl acetate 344.61
    1,2,4-trichlorobenzene 742.5
    4-methylpyridine 1105.27
    dibutyl ether 264.37
    2,6-dimethyl-4-heptanol 112.49
    DEF 796.3
    dimethyl isosorbide 638.56
    tetrachloroethylene 1240.98
    eugenol 335.21
    triacetin 585.29
    span 80 373.49
    1,4-butanediol 232.44
    1,1-dichloroethane 1477.93
    2-methyl-1-pentanol 406.64
    methyl formate 530.44
    2-methyl-1-butanol 490.7
    n-decane 16.49
    butyronitrile 687.71
    3,7-dimethyl-1-octanol 191.65
    1-chlorooctane 121.81
    1-chlorotetradecane 41.84
    n-nonane 14.2
    undecane 11.92
    tert-butylcyclohexane 33.82
    cyclooctane 15.6
    cyclopentanol 621.77
    tetrahydropyran 1167.95
    tert-amyl methyl ether 390.92
    2,5,8-trioxanonane 735.3
    1-hexene 200.22
    2-isopropoxyethanol 449.97
    2,2,2-trifluoroethanol 389.07
    methyl butyrate 644.24

    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