Methyl furan-3-carboxylate

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  • Identifiers

    CAS number
    13129-23-2

    Molecular formula
    C6H6O3

    SMILES
    COC(=O)C1=COC=C1

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 88.13%
    Sweet 51.47%
    Winey 43.06%
    Ethereal 39.17%
    Herbal 36.78%
    Berry 35.45%
    Caramellic 35.34%
    Floral 33.19%
    Cherry 33.06%
    Burnt 30.9%

     

    Flavor
    Sweet 72.27%
    Fruity 59.23%
    Herbal 50.33%
    Tobacco 47.46%
    Balsam 37.73%
    Caramel 33.84%
    Almond 29.1%
    Floral 29.01%
    Grape 28.53%
    Powdery 28.32%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.3

    pKa est.
    5.7 (weak acid)

    Molecular weight
    126.11 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    165°C

    Flash point

    • 58.46 ˚C est.

  • Synonyms

    • methyl furan-3-carboxylate
    • 13129-23-2
    • Methyl 3-furoate
    • Methyl 3-furancarboxylate
    • 3-Furancarboxylic Acid Methyl Ester
    • 3-Furancarboxylic acid, methyl ester
    • 3-(Methoxycarbonyl)furan
    • 3-Furoic acid, methyl ester
    • NSC-305748
    • 1334-76-5
    • UNII-V05P3H54N5
    • V05P3H54N5
    • MFCD06203671
    • NSC 305748
    • furan-3-carboxylic acid methyl ester
    • Methyl furancarboxylate
    • 3-Furoic Acid Methyl Ester
    • methylfuran-3-carboxylate
    • UNII-WS10TS94NA
    • WS10TS94NA
    • SCHEMBL826948
    • DTXSID00871954
    • BCP22945
    • EINECS 215-614-6
    • GEO-03412
    • NSC305748
    • AKOS009099213
    • SB60958
    • AC-25742
    • LS-13123
    • SY038697
    • DB-042020
    • CS-0187526
    • F0468
    • NS00127226
    • EN300-61704
    • D90674
    • Q27291369
    • 672-679-7

  • Applications

    Methyl furan-3-carboxylate (CAS 13129-23-2) is the methyl ester of furoic acid at position 3 and is primarily used as an organic synthesis intermediate. In industry, it is commonly used as an intermediate for the manufacture of pharmaceutical and agrochemical compounds; as a building block for fragrance and flavor ingredients in perfumery and flavor applications; as a precursor for furan-containing monomers and polymeric materials; as an intermediate in coatings, inks and adhesive systems; and it may be used in cosmetics as part of the synthetic route to fragrance or cosmetic ingredients.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 506.08
    methanol 791.78
    isopropanol 395.42
    water 42.9
    ethyl acetate 371.02
    n-propanol 365.83
    acetone 637.94
    n-butanol 302.17
    acetonitrile 632.98
    DMF 1499.59
    toluene 172.62
    isobutanol 318.16
    1,4-dioxane 707.93
    methyl acetate 437.74
    THF 711.78
    2-butanone 436.19
    n-pentanol 251.66
    sec-butanol 330.0
    n-hexane 29.55
    ethylene glycol 417.09
    NMP 940.99
    cyclohexane 31.55
    DMSO 1087.08
    n-butyl acetate 136.28
    n-octanol 118.73
    chloroform 705.52
    n-propyl acetate 222.64
    acetic acid 618.24
    dichloromethane 779.68
    cyclohexanone 409.55
    propylene glycol 277.63
    isopropyl acetate 210.99
    DMAc 1037.28
    2-ethoxyethanol 631.68
    isopentanol 271.9
    n-heptane 24.75
    ethyl formate 331.42
    1,2-dichloroethane 507.06
    n-hexanol 178.77
    2-methoxyethanol 977.73
    isobutyl acetate 142.35
    tetrachloromethane 153.02
    n-pentyl acetate 106.31
    transcutol 554.09
    n-heptanol 103.15
    ethylbenzene 107.0
    MIBK 252.01
    2-propoxyethanol 401.02
    tert-butanol 518.98
    MTBE 361.3
    2-butoxyethanol 218.68
    propionic acid 359.11
    o-xylene 144.84
    formic acid 520.78
    diethyl ether 330.57
    m-xylene 151.69
    p-xylene 144.96
    chlorobenzene 232.07
    dimethyl carbonate 289.29
    n-octane 13.08
    formamide 696.03
    cyclopentanone 593.68
    2-pentanone 369.92
    anisole 288.31
    cyclopentyl methyl ether 344.21
    gamma-butyrolactone 685.21
    1-methoxy-2-propanol 642.69
    pyridine 415.04
    3-pentanone 278.35
    furfural 650.19
    n-dodecane 14.19
    diethylene glycol 496.85
    diisopropyl ether 115.25
    tert-amyl alcohol 418.27
    acetylacetone 443.98
    n-hexadecane 15.87
    acetophenone 257.49
    methyl propionate 373.46
    isopentyl acetate 130.78
    trichloroethylene 893.45
    n-nonanol 101.25
    cyclohexanol 251.53
    benzyl alcohol 257.95
    2-ethylhexanol 106.84
    isooctanol 93.93
    dipropyl ether 128.91
    1,2-dichlorobenzene 217.77
    ethyl lactate 168.03
    propylene carbonate 313.72
    n-methylformamide 818.87
    2-pentanol 228.29
    n-pentane 32.77
    1-propoxy-2-propanol 233.35
    1-methoxy-2-propyl acetate 184.3
    2-(2-methoxypropoxy) propanol 209.37
    mesitylene 105.69
    ε-caprolactone 335.56
    p-cymene 66.0
    epichlorohydrin 831.71
    1,1,1-trichloroethane 462.91
    2-aminoethanol 440.22
    morpholine-4-carbaldehyde 895.59
    sulfolane 882.96
    2,2,4-trimethylpentane 35.83
    2-methyltetrahydrofuran 489.02
    n-hexyl acetate 154.96
    isooctane 26.94
    2-(2-butoxyethoxy)ethanol 246.37
    sec-butyl acetate 147.72
    tert-butyl acetate 251.05
    decalin 30.91
    glycerin 520.38
    diglyme 474.6
    acrylic acid 390.44
    isopropyl myristate 76.75
    n-butyric acid 342.92
    acetyl acetate 237.3
    di(2-ethylhexyl) phthalate 78.97
    ethyl propionate 203.46
    nitromethane 1109.42
    1,2-diethoxyethane 172.79
    benzonitrile 267.82
    trioctyl phosphate 63.83
    1-bromopropane 238.76
    gamma-valerolactone 727.42
    n-decanol 77.39
    triethyl phosphate 91.5
    4-methyl-2-pentanol 153.3
    propionitrile 391.44
    vinylene carbonate 313.32
    1,1,2-trichlorotrifluoroethane 639.56
    DMS 167.92
    cumene 87.38
    2-octanol 84.04
    2-hexanone 237.52
    octyl acetate 93.88
    limonene 91.59
    1,2-dimethoxyethane 688.03
    ethyl orthosilicate 87.99
    tributyl phosphate 70.53
    diacetone alcohol 339.9
    N,N-dimethylaniline 228.33
    acrylonitrile 549.53
    aniline 276.43
    1,3-propanediol 503.37
    bromobenzene 233.15
    dibromomethane 459.19
    1,1,2,2-tetrachloroethane 630.65
    2-methyl-cyclohexyl acetate 114.41
    tetrabutyl urea 102.59
    diisobutyl methanol 84.49
    2-phenylethanol 167.19
    styrene 134.44
    dioctyl adipate 105.79
    dimethyl sulfate 470.69
    ethyl butyrate 135.79
    methyl lactate 280.34
    butyl lactate 101.02
    diethyl carbonate 103.03
    propanediol butyl ether 208.06
    triethyl orthoformate 105.88
    p-tert-butyltoluene 71.02
    methyl 4-tert-butylbenzoate 201.36
    morpholine 726.68
    tert-butylamine 319.07
    n-dodecanol 62.85
    dimethoxymethane 734.18
    ethylene carbonate 244.31
    cyrene 277.75
    2-ethoxyethyl acetate 146.45
    2-ethylhexyl acetate 104.57
    1,2,4-trichlorobenzene 255.84
    4-methylpyridine 428.92
    dibutyl ether 97.59
    2,6-dimethyl-4-heptanol 84.49
    DEF 518.53
    dimethyl isosorbide 288.47
    tetrachloroethylene 438.35
    eugenol 198.98
    triacetin 168.85
    span 80 141.87
    1,4-butanediol 287.23
    1,1-dichloroethane 485.94
    2-methyl-1-pentanol 232.69
    methyl formate 645.44
    2-methyl-1-butanol 273.86
    n-decane 20.83
    butyronitrile 349.27
    3,7-dimethyl-1-octanol 113.77
    1-chlorooctane 78.04
    1-chlorotetradecane 36.93
    n-nonane 19.53
    undecane 16.6
    tert-butylcyclohexane 36.23
    cyclooctane 17.23
    cyclopentanol 326.87
    tetrahydropyran 384.74
    tert-amyl methyl ether 292.45
    2,5,8-trioxanonane 328.78
    1-hexene 94.66
    2-isopropoxyethanol 371.11
    2,2,2-trifluoroethanol 337.97
    methyl butyrate 273.93

    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