2-Isopropyl-5-methylfuran

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  • Identifiers

    CAS number
    10504-05-9

    Molecular formula
    C8H12O

    SMILES
    CC1=CC=C(O1)C(C)C

  • Odor profile

    Ethereal 58.68%
    Green 54.29%
    Burnt 49.23%
    Nutty 47.81%
    Roasted 43.66%
    Musty 40.35%
    Earthy 38.46%
    Solvent 36.3%
    Fresh 34.94%
    Coffee 34.83%

    Scent© AI

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    7.61 (neutral)

    Molecular weight
    124.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    133°C

    Flash point est.
    28.26 ˚C

  • Synonyms

    • 2-isopropyl-5-methylfuran
    • 10504-05-9
    • Furan, 2-methyl-5-(1-methylethyl)-
    • 2-methyl-5-(propan-2-yl)furan
    • 2-methyl-5-propan-2-ylfuran
    • 2-methyl-5-propan-2-yl-furan
    • 2-Methyl-5-(1-methylethyl)furan
    • 2-Methyl-5-i-propylfuran
    • 2-Methyl-5-isopropyl furan
    • 7EM83HW6FG
    • 2-methyl-5-propan-2-yluran
    • SCHEMBL2596762
    • DTXSID50443302
    • CHEBI:195670
    • JYOVNNBTWWYRGU-UHFFFAOYSA-N
    • AKOS015905504

  • Applications

    2-Isopropyl-5-methylfuran (CAS 10504-05-9) is used primarily as a reference compound and internal/external standard in GC-MS/GC-O to identify volatile alkylfurans in coffee, cocoa, roasted nuts, beer, and other thermally processed food matrices; as an electron-rich furan building block for constructing heterocycles and polycyclic frameworks via electrophilic substitution, halogenation–metal-catalyzed coupling, or Diels–Alder cycloadditions, and as a kinetic model to probe reversible furan–maleimide linkages in self-healing materials; it is applied in flavor research to calibrate and recreate roasted/smoky furan-type notes (at R&D scale), in mechanistic toxicology to study oxidative metabolism and bioactivation of alkylfurans, and in combustion science as a surrogate component for developing oxidation and soot-formation mechanisms of biomass-derived fuels.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 988.3
    methanol 1203.86
    isopropanol 908.27
    water 5.55
    ethyl acetate 919.1
    n-propanol 926.36
    acetone 1153.03
    n-butanol 1033.01
    acetonitrile 801.92
    DMF 1305.98
    toluene 719.87
    isobutanol 888.59
    1,4-dioxane 1649.45
    methyl acetate 996.5
    THF 1929.03
    2-butanone 1126.8
    n-pentanol 778.2
    sec-butanol 998.59
    n-hexane 637.75
    ethylene glycol 288.49
    NMP 1302.07
    cyclohexane 435.98
    DMSO 972.3
    n-butyl acetate 900.31
    n-octanol 820.03
    chloroform 3453.98
    n-propyl acetate 653.35
    acetic acid 536.69
    dichloromethane 2863.58
    cyclohexanone 1441.67
    propylene glycol 440.81
    isopropyl acetate 667.2
    DMAc 1320.44
    2-ethoxyethanol 841.64
    isopentanol 1007.75
    n-heptane 325.75
    ethyl formate 579.6
    1,2-dichloroethane 1461.49
    n-hexanol 1097.4
    2-methoxyethanol 1245.5
    isobutyl acetate 539.27
    tetrachloromethane 837.09
    n-pentyl acetate 744.89
    transcutol 1879.43
    n-heptanol 611.35
    ethylbenzene 553.08
    MIBK 747.55
    2-propoxyethanol 1284.08
    tert-butanol 1192.23
    MTBE 1435.75
    2-butoxyethanol 803.82
    propionic acid 649.98
    o-xylene 561.66
    formic acid 188.8
    diethyl ether 1240.44
    m-xylene 550.62
    p-xylene 729.57
    chlorobenzene 910.63
    dimethyl carbonate 378.38
    n-octane 185.07
    formamide 222.16
    cyclopentanone 1439.83
    2-pentanone 939.22
    anisole 875.42
    cyclopentyl methyl ether 1203.6
    gamma-butyrolactone 1396.66
    1-methoxy-2-propanol 1061.89
    pyridine 1029.31
    3-pentanone 834.21
    furfural 1230.59
    n-dodecane 156.93
    diethylene glycol 791.99
    diisopropyl ether 525.35
    tert-amyl alcohol 1164.69
    acetylacetone 960.86
    n-hexadecane 173.6
    acetophenone 703.81
    methyl propionate 783.75
    isopentyl acetate 852.62
    trichloroethylene 2380.88
    n-nonanol 657.63
    cyclohexanol 931.5
    benzyl alcohol 591.27
    2-ethylhexanol 708.12
    isooctanol 508.2
    dipropyl ether 830.63
    1,2-dichlorobenzene 894.63
    ethyl lactate 377.24
    propylene carbonate 917.14
    n-methylformamide 546.78
    2-pentanol 834.72
    n-pentane 375.77
    1-propoxy-2-propanol 960.08
    1-methoxy-2-propyl acetate 790.41
    2-(2-methoxypropoxy) propanol 698.34
    mesitylene 402.53
    ε-caprolactone 1270.14
    p-cymene 379.39
    epichlorohydrin 1666.28
    1,1,1-trichloroethane 1898.94
    2-aminoethanol 506.44
    morpholine-4-carbaldehyde 1339.29
    sulfolane 1595.89
    2,2,4-trimethylpentane 246.93
    2-methyltetrahydrofuran 1622.49
    n-hexyl acetate 1226.71
    isooctane 205.39
    2-(2-butoxyethoxy)ethanol 884.75
    sec-butyl acetate 541.15
    tert-butyl acetate 799.57
    decalin 298.45
    glycerin 495.82
    diglyme 1425.28
    acrylic acid 505.34
    isopropyl myristate 488.59
    n-butyric acid 818.13
    acetyl acetate 588.11
    di(2-ethylhexyl) phthalate 399.13
    ethyl propionate 643.76
    nitromethane 819.63
    1,2-diethoxyethane 963.1
    benzonitrile 822.69
    trioctyl phosphate 315.51
    1-bromopropane 1251.36
    gamma-valerolactone 1598.01
    n-decanol 485.19
    triethyl phosphate 328.73
    4-methyl-2-pentanol 567.15
    propionitrile 817.61
    vinylene carbonate 817.41
    1,1,2-trichlorotrifluoroethane 1033.55
    DMS 705.05
    cumene 455.29
    2-octanol 555.51
    2-hexanone 849.54
    octyl acetate 595.89
    limonene 559.1
    1,2-dimethoxyethane 1497.21
    ethyl orthosilicate 339.73
    tributyl phosphate 387.07
    diacetone alcohol 816.82
    N,N-dimethylaniline 697.53
    acrylonitrile 834.83
    aniline 677.22
    1,3-propanediol 662.05
    bromobenzene 1074.24
    dibromomethane 2063.34
    1,1,2,2-tetrachloroethane 2148.9
    2-methyl-cyclohexyl acetate 567.24
    tetrabutyl urea 473.17
    diisobutyl methanol 390.36
    2-phenylethanol 684.98
    styrene 620.08
    dioctyl adipate 546.33
    dimethyl sulfate 594.46
    ethyl butyrate 633.07
    methyl lactate 441.35
    butyl lactate 542.32
    diethyl carbonate 431.39
    propanediol butyl ether 762.02
    triethyl orthoformate 455.19
    p-tert-butyltoluene 388.87
    methyl 4-tert-butylbenzoate 717.04
    morpholine 1540.08
    tert-butylamine 1006.28
    n-dodecanol 377.47
    dimethoxymethane 962.93
    ethylene carbonate 688.14
    cyrene 583.52
    2-ethoxyethyl acetate 774.78
    2-ethylhexyl acetate 717.28
    1,2,4-trichlorobenzene 1018.71
    4-methylpyridine 1281.13
    dibutyl ether 891.53
    2,6-dimethyl-4-heptanol 390.36
    DEF 1070.28
    dimethyl isosorbide 968.25
    tetrachloroethylene 1451.26
    eugenol 630.44
    triacetin 744.63
    span 80 647.98
    1,4-butanediol 376.76
    1,1-dichloroethane 1837.97
    2-methyl-1-pentanol 850.49
    methyl formate 500.82
    2-methyl-1-butanol 1019.6
    n-decane 248.89
    butyronitrile 933.07
    3,7-dimethyl-1-octanol 717.95
    1-chlorooctane 713.07
    1-chlorotetradecane 308.17
    n-nonane 273.13
    undecane 191.16
    tert-butylcyclohexane 349.68
    cyclooctane 213.54
    cyclopentanol 929.33
    tetrahydropyran 1477.32
    tert-amyl methyl ether 1103.9
    2,5,8-trioxanonane 970.92
    1-hexene 1103.95
    2-isopropoxyethanol 697.29
    2,2,2-trifluoroethanol 253.43
    methyl butyrate 839.31

    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
Myrrh gum (headspace) 8016-37-3 Commiphora myrrha (Nees) Engler, fam. Burseraceae 1.18%