2-Hexylfuran

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  • Identifiers

    CAS number
    3777-70-6

    Molecular formula
    C10H16O

    SMILES
    CCCCCCC1=CC=CO1

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Retention indicies (RI)

    • Carbowax: 1326.0

  • Odor profile

    Fatty 72.57%
    Green 71.64%
    Fruity 58.01%
    Vegetable 50.82%
    Roasted 47.48%
    Meaty 46.93%
    Earthy 45.4%
    Nutty 44.98%
    Oily 43.3%
    Metallic 39.52%

    Scent© AI

  • Properties

    XLogP3-AA
    4.2

    Molecular weight
    152.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    193°C

    Flash point est.
    64.57 ˚C

  • Synonyms

    • 2-Hexylfuran
    • 3777-70-6
    • 2-n-Hexylfuran
    • Furan, 2-hexyl-
    • 2-Hexyl-Furan
    • SXY8B84U4G
    • EINECS 223-235-2
    • CHEBI:171966
    • DTXSID10191216
    • 2-hexyluran
    • 2-hexyl furan
    • MFCD00053134
    • UNII-SXY8B84U4G
    • SCHEMBL1514965
    • DTXCID20113707
    • AKOS025396822
    • AS-76716
    • CS-0451891
    • NS00030294
    • Q63395770
    • 223-235-2

  • Applications

    2-Hexylfuran (CAS 3777-70-6) is an alkyl-substituted furan with a green, fruity, slightly fatty and roasted odor, used as a flavor and fragrance ingredient in foods, beverages, perfumery and personal-care products to add leafy, nutty, cocoa/coffee nuances and warmth to accords; in aroma and food chemistry it serves as a reference standard for GC-MS/GC-O, studies of Maillard-derived furan formation and aroma-release kinetics, SPME method optimization and microencapsulation assessment; in organic synthesis, 2-hexylfuran functions as a hydrophobic building block/intermediate to access functionalized furan derivatives (e.g., epoxides, alcohols, ketones or furan-based polymers) and as a lipid-mimicking unit in membrane-interaction models; owing to its volatility and odor activity it is explored as a top-note booster, aroma starter and flavor modulator for roasted snacks, bakery items and flavored beverages; use requires attention to flammability and volatility, storage tightly sealed under inert gas away from light/oxygen, and compliance with local flavor-use limits and safety regulations.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 10982.92
    methanol 10584.62
    isopropanol 8065.22
    water 0.14
    ethyl acetate 12471.89
    n-propanol 9011.07
    acetone 17468.39
    n-butanol 8277.95
    acetonitrile 9560.54
    DMF 8523.66
    toluene 4126.92
    isobutanol 7004.07
    1,4-dioxane 12561.66
    methyl acetate 8302.65
    THF 14140.18
    2-butanone 11241.23
    n-pentanol 5274.34
    sec-butanol 7131.11
    n-hexane 2816.05
    ethylene glycol 1120.01
    NMP 4191.95
    cyclohexane 2733.29
    DMSO 13086.46
    n-butyl acetate 8190.94
    n-octanol 1514.57
    chloroform 15037.81
    n-propyl acetate 6210.82
    acetic acid 4521.38
    dichloromethane 15932.55
    cyclohexanone 10928.44
    propylene glycol 1993.25
    isopropyl acetate 6528.51
    DMAc 4512.76
    2-ethoxyethanol 5080.41
    isopentanol 6861.79
    n-heptane 911.57
    ethyl formate 3790.2
    1,2-dichloroethane 12846.59
    n-hexanol 5503.99
    2-methoxyethanol 8928.28
    isobutyl acetate 3126.29
    tetrachloromethane 2494.05
    n-pentyl acetate 2835.6
    transcutol 17891.99
    n-heptanol 1464.03
    ethylbenzene 1701.67
    MIBK 4406.25
    2-propoxyethanol 7200.08
    tert-butanol 8109.4
    MTBE 11967.2
    2-butoxyethanol 2556.01
    propionic acid 4575.31
    o-xylene 1536.13
    formic acid 970.7
    diethyl ether 17276.86
    m-xylene 1926.55
    p-xylene 1882.19
    chlorobenzene 4352.21
    dimethyl carbonate 1832.1
    n-octane 279.15
    formamide 1693.76
    cyclopentanone 9166.34
    2-pentanone 10218.69
    anisole 3341.05
    cyclopentyl methyl ether 8314.18
    gamma-butyrolactone 7451.3
    1-methoxy-2-propanol 6468.76
    pyridine 9871.53
    3-pentanone 6876.8
    furfural 4676.18
    n-dodecane 167.78
    diethylene glycol 3416.49
    diisopropyl ether 3602.9
    tert-amyl alcohol 6204.23
    acetylacetone 7232.63
    n-hexadecane 202.4
    acetophenone 2239.95
    methyl propionate 7113.83
    isopentyl acetate 5717.95
    trichloroethylene 16203.1
    n-nonanol 1262.07
    cyclohexanol 6015.59
    benzyl alcohol 2374.71
    2-ethylhexanol 2939.1
    isooctanol 1204.66
    dipropyl ether 6115.79
    1,2-dichlorobenzene 3062.66
    ethyl lactate 1217.12
    propylene carbonate 3432.88
    n-methylformamide 4148.53
    2-pentanol 5477.46
    n-pentane 1802.57
    1-propoxy-2-propanol 5134.74
    1-methoxy-2-propyl acetate 5144.62
    2-(2-methoxypropoxy) propanol 2039.44
    mesitylene 1129.99
    ε-caprolactone 7142.61
    p-cymene 810.12
    epichlorohydrin 10663.08
    1,1,1-trichloroethane 9452.28
    2-aminoethanol 2979.95
    morpholine-4-carbaldehyde 5557.43
    sulfolane 7733.93
    2,2,4-trimethylpentane 563.4
    2-methyltetrahydrofuran 12929.64
    n-hexyl acetate 3722.86
    isooctane 494.51
    2-(2-butoxyethoxy)ethanol 3316.97
    sec-butyl acetate 3567.97
    tert-butyl acetate 5377.1
    decalin 881.67
    glycerin 1720.41
    diglyme 6032.91
    acrylic acid 2906.25
    isopropyl myristate 1112.32
    n-butyric acid 8231.51
    acetyl acetate 3908.65
    di(2-ethylhexyl) phthalate 791.21
    ethyl propionate 4766.52
    nitromethane 7886.87
    1,2-diethoxyethane 9867.09
    benzonitrile 3072.21
    trioctyl phosphate 589.48
    1-bromopropane 10647.31
    gamma-valerolactone 8517.04
    n-decanol 899.97
    triethyl phosphate 899.43
    4-methyl-2-pentanol 2189.98
    propionitrile 7683.08
    vinylene carbonate 3030.34
    1,1,2-trichlorotrifluoroethane 5351.12
    DMS 2502.35
    cumene 940.82
    2-octanol 1043.81
    2-hexanone 6209.94
    octyl acetate 1304.08
    limonene 1740.76
    1,2-dimethoxyethane 9848.0
    ethyl orthosilicate 1054.23
    tributyl phosphate 922.52
    diacetone alcohol 3775.35
    N,N-dimethylaniline 1609.92
    acrylonitrile 6826.77
    aniline 4516.54
    1,3-propanediol 4252.66
    bromobenzene 5205.8
    dibromomethane 12626.48
    1,1,2,2-tetrachloroethane 12126.08
    2-methyl-cyclohexyl acetate 1897.81
    tetrabutyl urea 1115.97
    diisobutyl methanol 1340.96
    2-phenylethanol 2431.73
    styrene 2665.9
    dioctyl adipate 1386.07
    dimethyl sulfate 2101.68
    ethyl butyrate 3984.35
    methyl lactate 1707.54
    butyl lactate 1613.44
    diethyl carbonate 1921.85
    propanediol butyl ether 2109.85
    triethyl orthoformate 2112.86
    p-tert-butyltoluene 782.2
    methyl 4-tert-butylbenzoate 1344.72
    morpholine 15405.2
    tert-butylamine 6123.05
    n-dodecanol 663.32
    dimethoxymethane 7596.87
    ethylene carbonate 3114.88
    cyrene 1245.71
    2-ethoxyethyl acetate 3752.67
    2-ethylhexyl acetate 4289.57
    1,2,4-trichlorobenzene 3250.9
    4-methylpyridine 8906.92
    dibutyl ether 4406.03
    2,6-dimethyl-4-heptanol 1340.96
    DEF 8537.0
    dimethyl isosorbide 2846.85
    tetrachloroethylene 7799.96
    eugenol 1300.73
    triacetin 2256.75
    span 80 1845.92
    1,4-butanediol 1532.39
    1,1-dichloroethane 13100.03
    2-methyl-1-pentanol 4291.6
    methyl formate 2779.88
    2-methyl-1-butanol 6584.07
    n-decane 334.06
    butyronitrile 8342.98
    3,7-dimethyl-1-octanol 1799.73
    1-chlorooctane 1409.99
    1-chlorotetradecane 465.18
    n-nonane 372.56
    undecane 227.64
    tert-butylcyclohexane 808.87
    cyclooctane 738.32
    cyclopentanol 4909.91
    tetrahydropyran 17536.63
    tert-amyl methyl ether 6255.7
    2,5,8-trioxanonane 3227.94
    1-hexene 8123.83
    2-isopropoxyethanol 3647.14
    2,2,2-trifluoroethanol 930.36
    methyl butyrate 6294.49

    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
Orris butter 8002-73-1 Iris florentina L., fam. Iridaceae 0.01%
Fenugreek 1b steamdistillate 84625-40-1 Trigonella foenum-graecum L., fam. Leguminosae 2.5%
Fenugreek 1c extract 84625-40-1 Trigonella foenum-graecum L., fam. Leguminosae 2.5%
Coriander fruit 5 8008-52-4 Coriandrum sativum L., fam. Apiaceae (Umbelliferae) 0.02%