5-Methylfurfural

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  • Identifiers

    CAS number
    620-02-0

    Molecular formula
    C6H6O2

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

    Safety labels

    Irritant
    Irritant

    Retention indicies (RI)

    • DB5: 962.0
    • Carbowax: 1570.71

  • Odor profile

    Sweet 91.02%
    Caramellic 71.62%
    Nutty 67.73%
    Spicy 64.64%
    Almond 57.34%
    Coumarinic 46.08%
    Hay 41.9%
    Vanilla 41.41%
    Burnt 40.66%
    Cinnamon 39.18%

    Scent© AI

  • Properties

    XLogP3-AA
    0.7

    pKa est.
    5.98 (weak acid)

    Molecular weight
    110.11 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point

    • 89.00 to 90.00 °C. @ 26.00 mm Hg

    Flash point est.
    44.16 ˚C

    Solubility expt.

    • slightly soluble in water; soluble in oils
    • miscible (in ethanol)

  • Synonyms

    • 5-METHYLFURFURAL
    • 620-02-0
    • 5-Methylfuran-2-carbaldehyde
    • 5-Methyl-2-furaldehyde
    • 5-Methyl furfural
    • 5-Methyl-2-furfural
    • 2-Furancarboxaldehyde, 5-methyl-
    • 5-Methyl-2-furancarboxaldehyde
    • 5-Methylfuran-2-al
    • 5-Methylfurfuraldehyde
    • 2-Formyl-5-methylfuran
    • 2-Methyl-5-formylfuran
    • 5-Methyl-2-furfuraldehyde
    • 2-Furaldehyde, 5-methyl-
    • 5-methyl-2-furancarbaldehyde
    • FEMA No. 2702
    • CCRIS 2921
    • 5-Methyl-2-furanaldehyde
    • 5-MethyIfurfural
    • 5-methyl-furfural
    • EINECS 210-622-6
    • MFCD00003232
    • UNII-4482BZC72D
    • 5-methyl-furan-2-carbaldehyde
    • BRN 0106895
    • Furfural, 5-methyl-
    • 5-METHYLFURAN-2-ALDEHYDE
    • AI3-36591
    • METHYL-5-FURALDEHYDE
    • METHYL FURFURAL, 5-
    • CHEBI:2091
    • DTXSID1060714
    • OUDFNZMQXZILJD-UHFFFAOYSA-
    • 4482BZC72D
    • 5-17-09-00404 (Beilstein Handbook Reference)
    • 5-METHYL-2-FURFURYLALDEHYDE
    • 2-FORMYL-5-METHYLTETRAHYDROFURAN
    • 5-Methyl-2-furfural; 5-Methylfuran-2-carbaldehyde
    • methylfurfural
    • Methyl-5-furfural
    • alpha-Methylfurfural
    • 5-methyl furaldehyde
    • 5-methyl furfuraldehyde
    • 2-methylfuran-5-aldehyde
    • 5-Methylfurfural (Standard)
    • SCHEMBL51606
    • 5-methylfuran-2 carbaldehyde
    • 5-methylfuran-2-carboxaldehyde
    • QSPL 010
    • 5-methyl-2-furancarboxyaldehyde
    • CHEMBL2230304
    • DTXCID6043200
    • SCHEMBL11096252
    • FEMA 2702
    • HY-Y0543R
    • 5-METHYL FURFURAL [FCC]
    • 5-METHYL FURFURAL [FHFI]
    • 5-Methylfurfural, >=98%, FG
    • BCP31055
    • HY-Y0543
    • STR02593
    • AC7802
    • GEO-01838
    • s9381
    • 5-METHYL-2-FURANCARBOXALDEHYD
    • AKOS000119751
    • CCG-266047
    • CS-W020103
    • FM04169
    • 5-Methylfurfural, ReagentPlus(R), 99%
    • AC-34339
    • BP-30242
    • PD087963
    • SY001535
    • M0254
    • NS00012895
    • EN300-17263
    • 5-Methylfurfural, analytical reference material
    • 5-Methylfurfural, Vetec(TM) reagent grade, 98%
    • 5-Methylfuran-2-carbaldehyde;5-Methyl-2-furaldehyde
    • 5-Methyl-2-furancarboxaldehyde;5-Methyl-2-furaldehyde
    • Q22830264
    • Z56899216
    • F2190-0577

  • Applications

    5-Methylfurfural (CAS 620-02-0) is a caramel-nut scented furan derivative obtained from hemicellulose conversion and is widely employed as a flavoring component in coffee, cocoa, spirits and confectionery; as a versatile intermediate for preparing 5-methylfurfuryl alcohol, 5-methylfuroic acid and numerous pharmacologically active heterocycles or biopesticides; as a biobased building block for furan resins, epoxy resins, heat-resistant polyamides and for high-energy biofuels via hydrodeoxygenation; it also serves as a key step toward aprotic solvents, corrosion inhibitors, plasticizers and polymer chain-grafting agents, and is used as an analytical standard, a food quality marker and a thermochromic indicator in smart packaging.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 249.89
    methanol 427.28
    isopropanol 171.46
    water 22.52
    ethyl acetate 208.05
    n-propanol 180.05
    acetone 316.23
    n-butanol 140.24
    acetonitrile 311.5
    DMF 643.1
    toluene 113.55
    isobutanol 126.05
    1,4-dioxane 468.72
    methyl acetate 295.9
    THF 316.22
    2-butanone 206.62
    n-pentanol 94.1
    sec-butanol 132.3
    n-hexane 12.66
    ethylene glycol 187.71
    NMP 358.15
    cyclohexane 18.84
    DMSO 567.87
    n-butyl acetate 68.42
    n-octanol 60.67
    chloroform 284.58
    n-propyl acetate 72.76
    acetic acid 191.05
    dichloromethane 303.27
    cyclohexanone 174.19
    propylene glycol 123.52
    isopropyl acetate 87.53
    DMAc 536.82
    2-ethoxyethanol 235.46
    isopentanol 116.77
    n-heptane 12.31
    ethyl formate 135.31
    1,2-dichloroethane 198.73
    n-hexanol 90.0
    2-methoxyethanol 475.15
    isobutyl acetate 47.35
    tetrachloromethane 54.06
    n-pentyl acetate 47.85
    transcutol 538.85
    n-heptanol 43.98
    ethylbenzene 45.26
    MIBK 87.54
    2-propoxyethanol 207.75
    tert-butanol 222.21
    MTBE 149.03
    2-butoxyethanol 94.31
    propionic acid 162.59
    o-xylene 77.65
    formic acid 188.9
    diethyl ether 169.87
    m-xylene 73.25
    p-xylene 60.92
    chlorobenzene 108.61
    dimethyl carbonate 129.6
    n-octane 6.63
    formamide 264.49
    cyclopentanone 208.25
    2-pentanone 140.9
    anisole 141.53
    cyclopentyl methyl ether 138.75
    gamma-butyrolactone 265.34
    1-methoxy-2-propanol 275.83
    pyridine 229.27
    3-pentanone 126.57
    furfural 277.34
    n-dodecane 8.69
    diethylene glycol 271.43
    diisopropyl ether 43.86
    tert-amyl alcohol 158.71
    acetylacetone 194.85
    n-hexadecane 9.49
    acetophenone 106.38
    methyl propionate 202.27
    isopentyl acetate 64.95
    trichloroethylene 290.73
    n-nonanol 53.33
    cyclohexanol 113.77
    benzyl alcohol 107.9
    2-ethylhexanol 53.75
    isooctanol 37.14
    dipropyl ether 58.43
    1,2-dichlorobenzene 97.82
    ethyl lactate 66.2
    propylene carbonate 129.22
    n-methylformamide 315.71
    2-pentanol 87.94
    n-pentane 14.53
    1-propoxy-2-propanol 120.62
    1-methoxy-2-propyl acetate 108.61
    2-(2-methoxypropoxy) propanol 145.27
    mesitylene 46.43
    ε-caprolactone 149.93
    p-cymene 33.44
    epichlorohydrin 294.87
    1,1,1-trichloroethane 171.5
    2-aminoethanol 206.94
    morpholine-4-carbaldehyde 448.5
    sulfolane 279.53
    2,2,4-trimethylpentane 11.3
    2-methyltetrahydrofuran 209.35
    n-hexyl acetate 80.44
    isooctane 8.85
    2-(2-butoxyethoxy)ethanol 179.51
    sec-butyl acetate 53.23
    tert-butyl acetate 101.41
    decalin 15.07
    glycerin 195.17
    diglyme 312.99
    acrylic acid 169.16
    isopropyl myristate 45.67
    n-butyric acid 130.56
    acetyl acetate 119.3
    di(2-ethylhexyl) phthalate 48.11
    ethyl propionate 84.13
    nitromethane 462.61
    1,2-diethoxyethane 131.32
    benzonitrile 116.73
    trioctyl phosphate 33.07
    1-bromopropane 108.29
    gamma-valerolactone 317.61
    n-decanol 42.96
    triethyl phosphate 48.6
    4-methyl-2-pentanol 57.38
    propionitrile 175.44
    vinylene carbonate 135.61
    1,1,2-trichlorotrifluoroethane 214.5
    DMS 106.84
    cumene 34.9
    2-octanol 34.46
    2-hexanone 77.84
    octyl acetate 54.2
    limonene 45.07
    1,2-dimethoxyethane 344.78
    ethyl orthosilicate 45.57
    tributyl phosphate 42.54
    diacetone alcohol 142.62
    N,N-dimethylaniline 103.45
    acrylonitrile 242.18
    aniline 132.76
    1,3-propanediol 208.06
    bromobenzene 108.68
    dibromomethane 179.04
    1,1,2,2-tetrachloroethane 213.35
    2-methyl-cyclohexyl acetate 55.86
    tetrabutyl urea 60.52
    diisobutyl methanol 39.19
    2-phenylethanol 86.34
    styrene 61.96
    dioctyl adipate 64.99
    dimethyl sulfate 209.12
    ethyl butyrate 63.65
    methyl lactate 122.51
    butyl lactate 48.7
    diethyl carbonate 56.78
    propanediol butyl ether 105.1
    triethyl orthoformate 54.29
    p-tert-butyltoluene 34.67
    methyl 4-tert-butylbenzoate 95.81
    morpholine 409.18
    tert-butylamine 129.49
    n-dodecanol 36.15
    dimethoxymethane 372.36
    ethylene carbonate 106.47
    cyrene 123.23
    2-ethoxyethyl acetate 92.06
    2-ethylhexyl acetate 50.53
    1,2,4-trichlorobenzene 117.01
    4-methylpyridine 217.51
    dibutyl ether 59.96
    2,6-dimethyl-4-heptanol 39.19
    DEF 207.3
    dimethyl isosorbide 189.47
    tetrachloroethylene 145.2
    eugenol 103.23
    triacetin 103.65
    span 80 91.26
    1,4-butanediol 102.94
    1,1-dichloroethane 203.71
    2-methyl-1-pentanol 82.8
    methyl formate 246.87
    2-methyl-1-butanol 109.32
    n-decane 11.61
    butyronitrile 127.5
    3,7-dimethyl-1-octanol 67.1
    1-chlorooctane 39.28
    1-chlorotetradecane 22.03
    n-nonane 10.88
    undecane 9.9
    tert-butylcyclohexane 14.9
    cyclooctane 7.79
    cyclopentanol 123.41
    tetrahydropyran 214.14
    tert-amyl methyl ether 107.44
    2,5,8-trioxanonane 264.83
    1-hexene 35.88
    2-isopropoxyethanol 141.61
    2,2,2-trifluoroethanol 104.21
    methyl butyrate 101.28

    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 1.66%
Tamarind 1 dried fruit Tamarindus indica L., fam. Leguminosae 5.06%
Daphne genkwa Daphne genkwa Sieb. et Zucc., fam. Thymelaeaceae 0.45%
Orris butter 8002-73-1 Iris florentina L., fam. Iridaceae 0.01%
Averrhoa bilimbi fruit (Malaysia) Averrhoa bilimbi L., fam. Oxalidaceae 0.2%
Rhubarb root Rheum palmatum L., fam. Polygonaceae 0.01%
Zizyphus jujuba fruit (Malaysia) Zizyphus jujuba Mill. var. inermis, fam. Rhamnaceae 0.38%
Tamarind 3 fruit Tamarindus indica L., fam. Leguminosae 1.5%
Bacuri fruit (Brazil) Platonia insignis M., fam. Guttiferae 0.2%
Chicory root, roasted 2 68650-43-1 Cichorium intybus L., fam. Asteraceae (Compositae) 0.03%
Chicory root, roasted 1a 68650-43-1 Cichorium intybus L., fam. Asteraceae (Compositae) 2.08%
Chicory root, roasted 1b 68650-43-1 Cichorium intybus L., fam. Asteraceae (Compositae) 5.32%
Carob bean extract 1 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.8%
Carob bean powder 2a raw 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.1%
Carob bean powder 2b roasted 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 2.7%
Pineapple pulp Ananas comosus (L.) Merr., fam. Bromeliaceae 0.12%
Rocket leaf 1 Eruca sativa L., fam. Brassicaceae 0.01%
Elionurus muticus (Zimbabwe) Elionurus muticus (Spreng.) Kunth, fam. Poaceae (Gramineae) 0.9%