4,5-Dimethylfuran-2-carboxylic acid

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  • Identifiers

    CAS number
    89639-83-8

    Molecular formula
    C7H8O3

    SMILES
    CC1=C(OC(=C1)C(=O)O)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Caramellic 44.29%
    Roasted 44.18%
    Burnt 33.74%
    Sweet 31.7%
    Nutty 29.86%
    Creamy 28.8%
    Milky 28.66%
    Fatty 28.62%
    Meaty 27.5%
    Odorless 27.0%

     

    Flavor
    Nutty 42.56%
    Caramel 38.79%
    Phenolic 35.95%
    Musty 35.33%
    Sweet 30.31%
    Burnt 28.43%
    Odorless 28.22%
    Mild 26.31%
    Bread 26.04%
    Creamy 25.6%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    6.98 (neutral)

    Molecular weight
    140.14 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    275°C

    Flash point

    • 111.09 ˚C est.

  • Synonyms

    • 4,5-Dimethyl-2-furoic acid
    • 89639-83-8
    • 4,5-dimethylfuran-2-carboxylic Acid
    • MFCD00085031
    • 4,5-dimethyl-furan-2-carboxylic acid
    • SCHEMBL700764
    • 4,5-dimethylfurancarboxylic acid
    • DTXSID70379275
    • BNVXYXRSJIWWDX-UHFFFAOYSA-N
    • 4,5-dimethylfuran-2-carboxylicAcid
    • GEO-01194
    • AKOS005258260
    • SB61721
    • 4,5-dimethyl-2-furoic acid, AldrichCPR
    • AS-42131
    • FD172339
    • DB-057151
    • CS-0112756
    • EN300-101175
    • Z1201618976
    • 672-146-9

  • Applications

    4,5‑Dimethylfuran‑2‑carboxylic acid (CAS 89639‑83‑8) is a versatile heteroaromatic building block with broad applications: in medicinal and agrochemical discovery to assemble ester/amide libraries, tune solubility, pKa and permeability, and serve as a bioisosteric aromatic acid motif; in organic materials as a precursor to furan‑containing polyesters/polyamides, heat‑resistant oligomers, coupling/anchoring agents and crosslinkable monomers, providing an acidic handle for surface attachment, self‑assembly and immobilization of dyes or catalysts; in coordination and reticular chemistry where the carboxylate enables light‑metal complexation or acts as a modulator in MOF synthesis; and, from a synthetic standpoint, it is readily converted to activated derivatives and leveraged in decarboxylative couplings (e.g., photoredox or electrochemical) to install the 4,5‑dimethylfuran fragment onto targets; it also serves as an analytical reference, a furan intermediate potentially derived from biomass, and a tunable unit to adjust physicochemical profiles and performance in formulated products.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 236.15
    methanol 311.57
    isopropanol 212.04
    water 16.96
    ethyl acetate 68.1
    n-propanol 171.25
    acetone 230.77
    n-butanol 143.41
    acetonitrile 68.24
    DMF 549.88
    toluene 27.31
    isobutanol 131.14
    1,4-dioxane 227.93
    methyl acetate 112.52
    THF 464.44
    2-butanone 155.89
    n-pentanol 99.61
    sec-butanol 169.41
    n-hexane 4.24
    ethylene glycol 140.81
    NMP 134.03
    cyclohexane 3.41
    DMSO 503.88
    n-butyl acetate 51.4
    n-octanol 69.71
    chloroform 79.93
    n-propyl acetate 33.93
    acetic acid 45.82
    dichloromethane 98.72
    cyclohexanone 90.83
    propylene glycol 120.97
    isopropyl acetate 41.36
    DMAc 340.54
    2-ethoxyethanol 220.7
    isopentanol 127.82
    n-heptane 4.04
    ethyl formate 92.2
    1,2-dichloroethane 97.17
    n-hexanol 101.24
    2-methoxyethanol 380.36
    isobutyl acetate 23.95
    tetrachloromethane 20.96
    n-pentyl acetate 44.97
    transcutol 145.76
    n-heptanol 66.12
    ethylbenzene 24.78
    MIBK 68.02
    2-propoxyethanol 198.04
    tert-butanol 282.52
    MTBE 153.07
    2-butoxyethanol 124.8
    propionic acid 54.27
    o-xylene 29.01
    formic acid 87.31
    diethyl ether 81.67
    m-xylene 26.27
    p-xylene 32.07
    chlorobenzene 36.9
    dimethyl carbonate 52.92
    n-octane 4.0
    formamide 147.56
    cyclopentanone 167.45
    2-pentanone 102.28
    anisole 77.68
    cyclopentyl methyl ether 80.42
    gamma-butyrolactone 139.46
    1-methoxy-2-propanol 248.22
    pyridine 82.17
    3-pentanone 58.8
    furfural 143.56
    n-dodecane 5.12
    diethylene glycol 218.19
    diisopropyl ether 22.69
    tert-amyl alcohol 209.68
    acetylacetone 99.74
    n-hexadecane 5.63
    acetophenone 54.65
    methyl propionate 77.8
    isopentyl acetate 57.63
    trichloroethylene 104.41
    n-nonanol 60.6
    cyclohexanol 73.42
    benzyl alcohol 73.89
    2-ethylhexanol 51.3
    isooctanol 53.14
    dipropyl ether 32.82
    1,2-dichlorobenzene 38.99
    ethyl lactate 34.51
    propylene carbonate 54.83
    n-methylformamide 223.16
    2-pentanol 90.15
    n-pentane 4.55
    1-propoxy-2-propanol 113.77
    1-methoxy-2-propyl acetate 64.45
    2-(2-methoxypropoxy) propanol 91.56
    mesitylene 17.58
    ε-caprolactone 71.58
    p-cymene 20.26
    epichlorohydrin 234.74
    1,1,1-trichloroethane 59.02
    2-aminoethanol 173.59
    morpholine-4-carbaldehyde 202.88
    sulfolane 186.37
    2,2,4-trimethylpentane 5.73
    2-methyltetrahydrofuran 151.81
    n-hexyl acetate 64.43
    isooctane 4.77
    2-(2-butoxyethoxy)ethanol 119.29
    sec-butyl acetate 25.21
    tert-butyl acetate 62.1
    decalin 4.97
    glycerin 160.02
    diglyme 193.95
    acrylic acid 46.08
    isopropyl myristate 28.5
    n-butyric acid 64.7
    acetyl acetate 28.69
    di(2-ethylhexyl) phthalate 31.52
    ethyl propionate 31.91
    nitromethane 136.14
    1,2-diethoxyethane 63.3
    benzonitrile 52.46
    trioctyl phosphate 28.72
    1-bromopropane 52.3
    gamma-valerolactone 183.28
    n-decanol 47.19
    triethyl phosphate 24.08
    4-methyl-2-pentanol 60.67
    propionitrile 67.63
    vinylene carbonate 52.64
    1,1,2-trichlorotrifluoroethane 115.48
    DMS 41.08
    cumene 21.89
    2-octanol 53.35
    2-hexanone 60.38
    octyl acetate 39.31
    limonene 24.18
    1,2-dimethoxyethane 278.78
    ethyl orthosilicate 24.64
    tributyl phosphate 26.4
    diacetone alcohol 116.58
    N,N-dimethylaniline 59.76
    acrylonitrile 81.95
    aniline 56.27
    1,3-propanediol 206.01
    bromobenzene 31.14
    dibromomethane 61.02
    1,1,2,2-tetrachloroethane 103.52
    2-methyl-cyclohexyl acetate 31.71
    tetrabutyl urea 41.72
    diisobutyl methanol 33.97
    2-phenylethanol 79.25
    styrene 23.47
    dioctyl adipate 32.06
    dimethyl sulfate 108.48
    ethyl butyrate 30.21
    methyl lactate 68.0
    butyl lactate 42.75
    diethyl carbonate 23.26
    propanediol butyl ether 99.41
    triethyl orthoformate 26.93
    p-tert-butyltoluene 22.48
    methyl 4-tert-butylbenzoate 67.8
    morpholine 233.99
    tert-butylamine 130.74
    n-dodecanol 35.95
    dimethoxymethane 280.42
    ethylene carbonate 42.92
    cyrene 77.69
    2-ethoxyethyl acetate 57.68
    2-ethylhexyl acetate 40.51
    1,2,4-trichlorobenzene 44.18
    4-methylpyridine 93.91
    dibutyl ether 37.24
    2,6-dimethyl-4-heptanol 33.97
    DEF 105.05
    dimethyl isosorbide 110.0
    tetrachloroethylene 69.05
    eugenol 85.35
    triacetin 35.18
    span 80 60.16
    1,4-butanediol 108.65
    1,1-dichloroethane 77.55
    2-methyl-1-pentanol 86.69
    methyl formate 200.33
    2-methyl-1-butanol 114.18
    n-decane 7.23
    butyronitrile 79.69
    3,7-dimethyl-1-octanol 60.48
    1-chlorooctane 29.43
    1-chlorotetradecane 13.96
    n-nonane 6.21
    undecane 6.03
    tert-butylcyclohexane 6.52
    cyclooctane 2.0
    cyclopentanol 100.89
    tetrahydropyran 113.06
    tert-amyl methyl ether 96.85
    2,5,8-trioxanonane 144.83
    1-hexene 18.86
    2-isopropoxyethanol 124.2
    2,2,2-trifluoroethanol 42.55
    methyl butyrate 48.56

    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%