3-Phenylfuran

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  • Identifiers

    CAS number
    13679-41-9

    Molecular formula
    C10H8O

    SMILES
    C1=CC=C(C=C1)C2=COC=C2

  • Odor profile

    Burnt 50.63%
    Pungent 50.22%
    Sweet 49.14%
    Earthy 44.86%
    Metallic 38.89%
    Phenolic 35.7%
    Spicy 35.29%
    Musty 34.37%
    Aromatic 33.95%
    Anisic 31.37%

    Scent© AI

  • Properties

    XLogP3-AA
    2.6

    Molecular weight
    144.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    222°C

    Flash point est.
    85.2 ˚C

  • Synonyms

    • 3-Phenylfuran
    • Furan, 3-phenyl-
    • 13679-41-9
    • 3-phenyl-furan
    • CHEBI:167083
    • DTXSID30333833
    • 3-phenyluran
    • SCHEMBL1126802
    • DTXCID40284923
    • NAA67941
    • AKOS015904821
    • DB-218185

  • Applications

    3-Phenylfuran (CAS 13679-41-9) is an aromatic heterocycle widely used as a versatile building block in organic synthesis and materials research: in pharmaceutical and agrochemical discovery it serves as a compact aromatic–heteroaromatic scaffold for library generation via Pd-catalyzed cross-couplings (Suzuki, Heck, Sonogashira), C–H functionalization, and halogenation/acylation/alkylation on either the furan ring or the phenyl ring, enabling SAR studies; it is a precursor to conjugated biaryl/heteroaryl architectures and extended-π systems for organic electronics (OLEDs, OPVs, OFETs) and optical probes/dyes; it acts as a diene in Diels–Alder reactions to build bicyclic adducts and to form thermoreversible maleimide networks for self-healing/heat-reprocessable polymers; it is employed as a model substrate in catalytic method development and reaction optimization (oxidations, hydrogenations, cyclizations), and as a reference standard in GC–MS/GC–O analyses and flavor chemistry because phenylfurans are markers of Maillard-derived roast notes in coffee/cereal matrices; it also serves as a synthetic intermediate toward more highly functionalized furan/benzofuran derivatives and as a conjugated unit incorporated into polymers via cross-coupling or Diels–Alder strategies.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 574.64
    methanol 358.09
    isopropanol 366.76
    water 1.48
    ethyl acetate 511.55
    n-propanol 447.88
    acetone 893.97
    n-butanol 357.86
    acetonitrile 725.29
    DMF 1289.97
    toluene 350.47
    isobutanol 314.45
    1,4-dioxane 988.43
    methyl acetate 584.78
    THF 1038.85
    2-butanone 672.06
    n-pentanol 228.0
    sec-butanol 312.31
    n-hexane 45.41
    ethylene glycol 206.55
    NMP 606.88
    cyclohexane 103.67
    DMSO 1632.64
    n-butyl acetate 285.22
    n-octanol 171.18
    chloroform 1280.93
    n-propyl acetate 305.54
    acetic acid 401.73
    dichloromethane 1867.66
    cyclohexanone 727.96
    propylene glycol 223.43
    isopropyl acetate 230.78
    DMAc 719.13
    2-ethoxyethanol 356.36
    isopentanol 245.04
    n-heptane 98.79
    ethyl formate 472.67
    1,2-dichloroethane 1098.39
    n-hexanol 286.2
    2-methoxyethanol 621.86
    isobutyl acetate 178.7
    tetrachloromethane 189.29
    n-pentyl acetate 170.6
    transcutol 947.33
    n-heptanol 147.21
    ethylbenzene 173.28
    MIBK 257.1
    2-propoxyethanol 388.41
    tert-butanol 339.8
    MTBE 263.32
    2-butoxyethanol 227.85
    propionic acid 382.02
    o-xylene 204.95
    formic acid 91.67
    diethyl ether 439.16
    m-xylene 216.05
    p-xylene 187.05
    chlorobenzene 368.36
    dimethyl carbonate 299.29
    n-octane 39.0
    formamide 309.68
    cyclopentanone 870.04
    2-pentanone 468.48
    anisole 382.36
    cyclopentyl methyl ether 432.84
    gamma-butyrolactone 927.28
    1-methoxy-2-propanol 445.99
    pyridine 901.77
    3-pentanone 399.33
    furfural 645.42
    n-dodecane 35.23
    diethylene glycol 297.47
    diisopropyl ether 112.6
    tert-amyl alcohol 256.74
    acetylacetone 502.04
    n-hexadecane 39.35
    acetophenone 302.15
    methyl propionate 475.37
    isopentyl acetate 215.5
    trichloroethylene 1509.49
    n-nonanol 150.71
    cyclohexanol 295.87
    benzyl alcohol 259.88
    2-ethylhexanol 179.51
    isooctanol 123.85
    dipropyl ether 326.62
    1,2-dichlorobenzene 317.74
    ethyl lactate 163.78
    propylene carbonate 499.19
    n-methylformamide 649.89
    2-pentanol 217.09
    n-pentane 56.98
    1-propoxy-2-propanol 286.9
    1-methoxy-2-propyl acetate 271.22
    2-(2-methoxypropoxy) propanol 250.82
    mesitylene 126.68
    ε-caprolactone 516.12
    p-cymene 122.99
    epichlorohydrin 1163.1
    1,1,1-trichloroethane 683.0
    2-aminoethanol 299.43
    morpholine-4-carbaldehyde 681.6
    sulfolane 945.71
    2,2,4-trimethylpentane 29.45
    2-methyltetrahydrofuran 677.85
    n-hexyl acetate 253.96
    isooctane 28.25
    2-(2-butoxyethoxy)ethanol 320.76
    sec-butyl acetate 164.89
    tert-butyl acetate 218.68
    decalin 51.35
    glycerin 263.93
    diglyme 673.29
    acrylic acid 324.22
    isopropyl myristate 136.31
    n-butyric acid 429.19
    acetyl acetate 274.78
    di(2-ethylhexyl) phthalate 105.74
    ethyl propionate 280.01
    nitromethane 896.21
    1,2-diethoxyethane 333.38
    benzonitrile 343.22
    trioctyl phosphate 85.78
    1-bromopropane 539.93
    gamma-valerolactone 804.19
    n-decanol 127.18
    triethyl phosphate 114.94
    4-methyl-2-pentanol 120.44
    propionitrile 583.23
    vinylene carbonate 457.57
    1,1,2-trichlorotrifluoroethane 520.79
    DMS 244.6
    cumene 119.28
    2-octanol 106.12
    2-hexanone 306.32
    octyl acetate 161.42
    limonene 178.32
    1,2-dimethoxyethane 705.31
    ethyl orthosilicate 105.87
    tributyl phosphate 98.72
    diacetone alcohol 289.3
    N,N-dimethylaniline 241.6
    acrylonitrile 703.28
    aniline 334.24
    1,3-propanediol 354.23
    bromobenzene 420.69
    dibromomethane 1126.19
    1,1,2,2-tetrachloroethane 959.28
    2-methyl-cyclohexyl acetate 171.35
    tetrabutyl urea 156.01
    diisobutyl methanol 120.16
    2-phenylethanol 214.4
    styrene 223.15
    dioctyl adipate 183.68
    dimethyl sulfate 386.59
    ethyl butyrate 269.28
    methyl lactate 232.72
    butyl lactate 144.84
    diethyl carbonate 183.85
    propanediol butyl ether 208.99
    triethyl orthoformate 155.26
    p-tert-butyltoluene 110.87
    methyl 4-tert-butylbenzoate 244.99
    morpholine 914.64
    tert-butylamine 209.97
    n-dodecanol 111.27
    dimethoxymethane 736.71
    ethylene carbonate 390.18
    cyrene 228.51
    2-ethoxyethyl acetate 235.2
    2-ethylhexyl acetate 166.12
    1,2,4-trichlorobenzene 341.8
    4-methylpyridine 619.78
    dibutyl ether 231.3
    2,6-dimethyl-4-heptanol 120.16
    DEF 518.41
    dimethyl isosorbide 361.27
    tetrachloroethylene 609.93
    eugenol 214.63
    triacetin 247.89
    span 80 203.82
    1,4-butanediol 153.11
    1,1-dichloroethane 914.87
    2-methyl-1-pentanol 177.7
    methyl formate 555.25
    2-methyl-1-butanol 255.33
    n-decane 53.56
    butyronitrile 485.89
    3,7-dimethyl-1-octanol 158.39
    1-chlorooctane 160.3
    1-chlorotetradecane 77.78
    n-nonane 55.1
    undecane 42.25
    tert-butylcyclohexane 44.58
    cyclooctane 41.94
    cyclopentanol 347.95
    tetrahydropyran 800.78
    tert-amyl methyl ether 199.88
    2,5,8-trioxanonane 442.32
    1-hexene 157.34
    2-isopropoxyethanol 250.91
    2,2,2-trifluoroethanol 144.99
    methyl butyrate 377.01

    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
Calamintha nepeta (Greece) 2 Calamintha nepeta (L.) Savi ssp. glandulosa (Req.) P.W.Ball, fam.Lamiaceae 0.35%
Carob bean extract 1 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.03%