2-Octylfuran

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  • Identifiers

    CAS number
    4179-38-8

    Molecular formula
    C12H20O

    SMILES
    CCCCCCCCC1=CC=CO1

    Retention indicies (RI)

    • Carbowax: 1528.0

  • Odor profile

    Fatty 77.98%
    Green 55.13%
    Oily 52.33%
    Meaty 49.29%
    Waxy 44.81%
    Roasted 43.54%
    Vegetable 38.75%
    Nutty 37.0%
    Earthy 36.9%
    Fruity 35.98%

    Scent© AI

  • Properties

    XLogP3-AA
    5.3

    Molecular weight
    180.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    232°C

    Flash point est.
    88.07 ˚C

  • Synonyms

    • 2-Octylfuran
    • 4179-38-8
    • Furan, 2-octyl-
    • 2-n-Octylfuran
    • EINECS 224-049-4
    • 2-N-OCTYLFURAN, 98
    • CHEBI:87592
    • DTXSID80194613
    • 2nOctylfuran
    • 2-octyl furan
    • 2-Octyl-furan
    • SCHEMBL1863821
    • DTXCID20117104
    • AKOS006230673
    • NS00022166
    • Q27159757
    • 224-049-4

  • Applications

    2-Octylfuran (CAS 4179-38-8) is a hydrophobic, long-chain furan with a high boiling point and low polarity, therefore it is used as a synthesis intermediate (furan diene for Diels–Alder, ring functionalization, oxidation/rearrangement) to access functional monomers, polymer precursors, and specialty chemicals; as a materials/formulation component (plasticizer/flow modifier, reversible DA crosslinker in polymer networks, hydrophobic solvent/vehicle for resins and epoxies, fragrance microencapsulation); as a building block in agro/pharma discovery and as a hydrophobic surface/lipid modifier; as a research candidate for furan-based fuel additives and as a surrogate in combustion studies of 2-alkylfurans; as a trace flavor–fragrance contributor with roasted/nutty/woody facets and as a GC–MS standard for monitoring 2-alkylfurans from lipid oxidation in foods/oils and in VOC/pyrolysis studies; it can also be grafted onto nano/micromaterials or metal surfaces to probe adsorption/corrosion inhibition; concrete deployment depends on safety assessment, regulatory compliance, and batch purity.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 9212.69
    methanol 6622.72
    isopropanol 7854.84
    water 0.02
    ethyl acetate 11898.06
    n-propanol 8565.02
    acetone 13245.54
    n-butanol 7419.65
    acetonitrile 7515.69
    DMF 4858.01
    toluene 4209.08
    isobutanol 6264.43
    1,4-dioxane 11736.85
    methyl acetate 6770.53
    THF 14628.12
    2-butanone 10159.54
    n-pentanol 5425.03
    sec-butanol 7469.42
    n-hexane 3741.58
    ethylene glycol 442.58
    NMP 2486.63
    cyclohexane 4331.94
    DMSO 8698.88
    n-butyl acetate 8902.91
    n-octanol 1590.52
    chloroform 13752.34
    n-propyl acetate 7210.07
    acetic acid 2630.89
    dichloromethane 16181.23
    cyclohexanone 10824.74
    propylene glycol 1106.66
    isopropyl acetate 6538.69
    DMAc 3097.18
    2-ethoxyethanol 4587.74
    isopentanol 6234.35
    n-heptane 1501.15
    ethyl formate 3367.02
    1,2-dichloroethane 11980.72
    n-hexanol 5568.7
    2-methoxyethanol 6433.58
    isobutyl acetate 3690.32
    tetrachloromethane 2358.27
    n-pentyl acetate 3360.93
    transcutol 14500.12
    n-heptanol 1562.79
    ethylbenzene 1855.22
    MIBK 4472.31
    2-propoxyethanol 6242.26
    tert-butanol 7720.86
    MTBE 12718.46
    2-butoxyethanol 2518.58
    propionic acid 3044.44
    o-xylene 1533.11
    formic acid 341.28
    diethyl ether 19124.72
    m-xylene 1933.87
    p-xylene 1976.98
    chlorobenzene 3734.37
    dimethyl carbonate 1111.8
    n-octane 434.25
    formamide 670.28
    cyclopentanone 7577.03
    2-pentanone 9997.56
    anisole 3036.24
    cyclopentyl methyl ether 8588.41
    gamma-butyrolactone 5753.5
    1-methoxy-2-propanol 5319.06
    pyridine 8798.2
    3-pentanone 6166.63
    furfural 3372.27
    n-dodecane 221.16
    diethylene glycol 2291.84
    diisopropyl ether 4038.56
    tert-amyl alcohol 6086.08
    acetylacetone 6022.82
    n-hexadecane 270.6
    acetophenone 2102.8
    methyl propionate 5951.67
    isopentyl acetate 6426.72
    trichloroethylene 13534.22
    n-nonanol 1366.21
    cyclohexanol 6021.34
    benzyl alcohol 2017.88
    2-ethylhexanol 3216.81
    isooctanol 1374.66
    dipropyl ether 8092.87
    1,2-dichlorobenzene 2691.48
    ethyl lactate 1109.75
    propylene carbonate 3058.88
    n-methylformamide 2310.23
    2-pentanol 5536.73
    n-pentane 2379.22
    1-propoxy-2-propanol 5133.2
    1-methoxy-2-propyl acetate 4764.11
    2-(2-methoxypropoxy) propanol 1757.69
    mesitylene 1148.04
    ε-caprolactone 6901.77
    p-cymene 935.04
    epichlorohydrin 9517.11
    1,1,1-trichloroethane 9103.65
    2-aminoethanol 1723.45
    morpholine-4-carbaldehyde 3914.1
    sulfolane 5249.12
    2,2,4-trimethylpentane 580.1
    2-methyltetrahydrofuran 13673.22
    n-hexyl acetate 4035.3
    isooctane 524.46
    2-(2-butoxyethoxy)ethanol 2883.81
    sec-butyl acetate 4265.49
    tert-butyl acetate 5447.51
    decalin 996.42
    glycerin 868.33
    diglyme 5797.65
    acrylic acid 1518.67
    isopropyl myristate 1213.12
    n-butyric acid 6404.92
    acetyl acetate 3437.82
    di(2-ethylhexyl) phthalate 740.35
    ethyl propionate 5154.97
    nitromethane 4844.83
    1,2-diethoxyethane 10218.4
    benzonitrile 2647.29
    trioctyl phosphate 584.47
    1-bromopropane 12316.93
    gamma-valerolactone 7433.93
    n-decanol 936.12
    triethyl phosphate 972.33
    4-methyl-2-pentanol 2293.19
    propionitrile 7123.51
    vinylene carbonate 2402.63
    1,1,2-trichlorotrifluoroethane 3820.68
    DMS 2018.81
    cumene 995.95
    2-octanol 1151.79
    2-hexanone 6809.68
    octyl acetate 1341.23
    limonene 2076.89
    1,2-dimethoxyethane 9732.7
    ethyl orthosilicate 1139.13
    tributyl phosphate 873.82
    diacetone alcohol 3287.73
    N,N-dimethylaniline 1506.03
    acrylonitrile 5231.11
    aniline 3563.9
    1,3-propanediol 2825.56
    bromobenzene 4595.3
    dibromomethane 13167.24
    1,1,2,2-tetrachloroethane 10443.45
    2-methyl-cyclohexyl acetate 2100.57
    tetrabutyl urea 1079.04
    diisobutyl methanol 1510.98
    2-phenylethanol 2132.11
    styrene 2782.97
    dioctyl adipate 1449.77
    dimethyl sulfate 1236.81
    ethyl butyrate 5062.49
    methyl lactate 1150.49
    butyl lactate 1535.51
    diethyl carbonate 2231.38
    propanediol butyl ether 1647.25
    triethyl orthoformate 2605.95
    p-tert-butyltoluene 886.24
    methyl 4-tert-butylbenzoate 1285.78
    morpholine 15330.83
    tert-butylamine 6170.17
    n-dodecanol 690.94
    dimethoxymethane 6053.19
    ethylene carbonate 2740.24
    cyrene 1030.62
    2-ethoxyethyl acetate 3759.58
    2-ethylhexyl acetate 4641.79
    1,2,4-trichlorobenzene 2778.84
    4-methylpyridine 7510.82
    dibutyl ether 5686.49
    2,6-dimethyl-4-heptanol 1510.98
    DEF 6981.7
    dimethyl isosorbide 2599.01
    tetrachloroethylene 6782.42
    eugenol 1108.89
    triacetin 2072.32
    span 80 1609.48
    1,4-butanediol 1046.15
    1,1-dichloroethane 13242.84
    2-methyl-1-pentanol 4230.92
    methyl formate 1461.61
    2-methyl-1-butanol 5698.95
    n-decane 478.23
    butyronitrile 8275.11
    3,7-dimethyl-1-octanol 1853.93
    1-chlorooctane 1765.42
    1-chlorotetradecane 533.09
    n-nonane 552.32
    undecane 309.45
    tert-butylcyclohexane 880.62
    cyclooctane 1046.04
    cyclopentanol 4577.18
    tetrahydropyran 20336.77
    tert-amyl methyl ether 6295.37
    2,5,8-trioxanonane 2971.57
    1-hexene 10606.91
    2-isopropoxyethanol 3519.48
    2,2,2-trifluoroethanol 452.99
    methyl butyrate 7231.87

    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
Pinus pinaster (Portugal) 1 8000-26-8 Pinus pinaster Ait., fam. Pinaceae 0.01%
Fitweed leaf Eryngium foetidum L., fam. Apiaceae (Umbelliferae) 0.03%
Coriander fruit 5 8008-52-4 Coriandrum sativum L., fam. Apiaceae (Umbelliferae) 0.03%