2,3-Dimethylbenzofuran

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  • Identifiers

    CAS number
    3782-00-1

    Molecular formula
    C10H10O

    SMILES
    CC1=C(OC2=CC=CC=C12)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Phenolic 67.32%
    Smoky 54.11%
    Burnt 53.15%
    Roasted 48.1%
    Meaty 47.82%
    Leathery 47.17%
    Spicy 47.04%
    Musty 43.19%
    Medicinal 42.15%
    Pungent 38.75%

     

    Flavor
    Phenolic 51.5%
    Nutty 41.6%
    Smoke 41.31%
    Coffee 37.94%
    Musty 37.7%
    Burnt 35.93%
    Medicinal 35.85%
    Roasted 35.04%
    Smoky 33.76%
    Leather 33.33%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    6.84 (neutral)

    Molecular weight
    146.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point

    • 101.00 to 102.00 °C. @ 19.00 mm Hg

    Flash point

    • 78.1 ˚C est.

    Solubility expt.

    • Insoluble in water, Soluble in fats
    • Soluble (in ethanol)

  • Synonyms

    • 2,3-Dimethylbenzofuran
    • 3782-00-1
    • 2,3-dimethyl-1-benzofuran
    • Benzofuran, 2,3-dimethyl-
    • FEMA No. 3535
    • IGH41K1QPK
    • EINECS 223-245-7
    • 2,3-Dimethyl-Benzofuran
    • DTXSID6063191
    • DIMETHYLBENZOFURAN, 2,3-
    • 2,3-DIMETHYLBENZOFURAN [FHFI]
    • 2,3-Dimethyl-1-benzofuran;
    • 2,3-Dimethylcoumarone
    • 2,3-Dimethyl benzofuran
    • UNII-IGH41K1QPK
    • MFCD00078708
    • 2,3-dimethyl-1-benzouran
    • SCHEMBL183071
    • DTXCID7039410
    • FEMA 3535
    • CHEBI:173615
    • BBL103693
    • GEO-01156
    • STL557503
    • AKOS005254592
    • FD03347
    • MS-20681
    • DB-116445
    • CS-0210739
    • NS00022121
    • 2,3-Dimethylbenzofuran; 2,3-Dimethylcoumarone
    • E77675
    • Q27280715
    • 223-245-7

  • Applications

    2,3-Dimethylbenzofuran (CAS 3782-00-1) is a versatile heteroaromatic building block used as an intermediate in the preparation of pharmaceuticals, agrochemicals, and specialty materials; its two methyl groups at the 2/3 positions enable selective derivatization (e.g., oxidation to aldehydes/acids, halogenation followed by cross-coupling) to access more highly substituted benzofuran scaffolds, supporting SAR library generation in medicinal chemistry, the design of ligands/bioactive modulators, and the construction of dyes, luminophores, and benzofuran-based monomers/oligomers for organic electronics (OLEDs, sensors, photonic materials) where the rigid aromatic core and embedded oxygen confer thermal stability, tune energy levels, and enhance emission; it is also employed as a reference standard/marker in analytical method development (GC‑MS/LC‑MS) and environmental studies, and as a precursor for installing solubilizing groups, metal-binding motifs, or surface-anchoring handles onto polymers/nanocarbons to create hybrid materials and functional coatings.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 659.23
    methanol 910.26
    isopropanol 472.91
    water 9.84
    ethyl acetate 634.56
    n-propanol 571.08
    acetone 760.18
    n-butanol 530.53
    acetonitrile 636.02
    DMF 1029.62
    toluene 390.26
    isobutanol 453.5
    1,4-dioxane 1885.79
    methyl acetate 690.86
    THF 1627.4
    2-butanone 667.88
    n-pentanol 436.45
    sec-butanol 501.93
    n-hexane 248.8
    ethylene glycol 212.12
    NMP 702.12
    cyclohexane 192.07
    DMSO 820.6
    n-butyl acetate 453.48
    n-octanol 321.06
    chloroform 2127.59
    n-propyl acetate 489.79
    acetic acid 336.84
    dichloromethane 2335.82
    cyclohexanone 767.61
    propylene glycol 185.12
    isopropyl acetate 383.8
    DMAc 703.5
    2-ethoxyethanol 837.82
    isopentanol 442.41
    n-heptane 115.27
    ethyl formate 423.6
    1,2-dichloroethane 1295.93
    n-hexanol 435.3
    2-methoxyethanol 1102.09
    isobutyl acetate 376.4
    tetrachloromethane 483.85
    n-pentyl acetate 408.22
    transcutol 1451.1
    n-heptanol 256.11
    ethylbenzene 337.67
    MIBK 375.09
    2-propoxyethanol 836.11
    tert-butanol 500.99
    MTBE 649.5
    2-butoxyethanol 471.72
    propionic acid 347.27
    o-xylene 267.02
    formic acid 178.06
    diethyl ether 959.95
    m-xylene 279.91
    p-xylene 416.78
    chlorobenzene 493.49
    dimethyl carbonate 380.01
    n-octane 81.16
    formamide 337.98
    cyclopentanone 919.98
    2-pentanone 557.96
    anisole 718.34
    cyclopentyl methyl ether 753.11
    gamma-butyrolactone 986.55
    1-methoxy-2-propanol 690.73
    pyridine 817.14
    3-pentanone 494.76
    furfural 791.05
    n-dodecane 62.53
    diethylene glycol 613.85
    diisopropyl ether 280.52
    tert-amyl alcohol 484.5
    acetylacetone 597.11
    n-hexadecane 70.06
    acetophenone 467.25
    methyl propionate 567.07
    isopentyl acetate 402.15
    trichloroethylene 1787.45
    n-nonanol 279.45
    cyclohexanol 423.6
    benzyl alcohol 385.9
    2-ethylhexanol 280.51
    isooctanol 226.47
    dipropyl ether 458.21
    1,2-dichlorobenzene 490.57
    ethyl lactate 237.89
    propylene carbonate 512.09
    n-methylformamide 561.19
    2-pentanol 401.19
    n-pentane 156.2
    1-propoxy-2-propanol 465.46
    1-methoxy-2-propyl acetate 410.98
    2-(2-methoxypropoxy) propanol 396.08
    mesitylene 195.86
    ε-caprolactone 666.92
    p-cymene 154.09
    epichlorohydrin 1468.9
    1,1,1-trichloroethane 1029.08
    2-aminoethanol 345.08
    morpholine-4-carbaldehyde 1062.87
    sulfolane 867.8
    2,2,4-trimethylpentane 80.66
    2-methyltetrahydrofuran 1102.68
    n-hexyl acetate 585.52
    isooctane 64.4
    2-(2-butoxyethoxy)ethanol 568.37
    sec-butyl acetate 356.67
    tert-butyl acetate 411.49
    decalin 128.35
    glycerin 276.65
    diglyme 1065.42
    acrylic acid 294.44
    isopropyl myristate 246.5
    n-butyric acid 435.77
    acetyl acetate 346.42
    di(2-ethylhexyl) phthalate 191.19
    ethyl propionate 486.77
    nitromethane 719.87
    1,2-diethoxyethane 739.77
    benzonitrile 435.7
    trioctyl phosphate 150.62
    1-bromopropane 745.26
    gamma-valerolactone 1119.63
    n-decanol 215.27
    triethyl phosphate 196.11
    4-methyl-2-pentanol 229.87
    propionitrile 549.59
    vinylene carbonate 533.01
    1,1,2-trichlorotrifluoroethane 592.63
    DMS 529.49
    cumene 249.21
    2-octanol 235.73
    2-hexanone 500.17
    octyl acetate 299.39
    limonene 199.18
    1,2-dimethoxyethane 1482.83
    ethyl orthosilicate 199.63
    tributyl phosphate 194.86
    diacetone alcohol 384.19
    N,N-dimethylaniline 457.84
    acrylonitrile 603.52
    aniline 398.38
    1,3-propanediol 483.96
    bromobenzene 559.6
    dibromomethane 1423.16
    1,1,2,2-tetrachloroethane 1374.32
    2-methyl-cyclohexyl acetate 290.23
    tetrabutyl urea 235.82
    diisobutyl methanol 164.27
    2-phenylethanol 360.76
    styrene 393.92
    dioctyl adipate 294.73
    dimethyl sulfate 460.05
    ethyl butyrate 371.92
    methyl lactate 262.37
    butyl lactate 257.79
    diethyl carbonate 280.76
    propanediol butyl ether 332.79
    triethyl orthoformate 262.81
    p-tert-butyltoluene 151.94
    methyl 4-tert-butylbenzoate 364.35
    morpholine 1458.54
    tert-butylamine 402.37
    n-dodecanol 175.36
    dimethoxymethane 1093.5
    ethylene carbonate 478.6
    cyrene 360.25
    2-ethoxyethyl acetate 538.52
    2-ethylhexyl acetate 346.0
    1,2,4-trichlorobenzene 536.83
    4-methylpyridine 746.63
    dibutyl ether 486.22
    2,6-dimethyl-4-heptanol 164.27
    DEF 681.94
    dimethyl isosorbide 625.6
    tetrachloroethylene 1044.72
    eugenol 409.25
    triacetin 405.29
    span 80 306.41
    1,4-butanediol 263.5
    1,1-dichloroethane 1039.12
    2-methyl-1-pentanol 394.03
    methyl formate 516.6
    2-methyl-1-butanol 456.2
    n-decane 97.02
    butyronitrile 524.73
    3,7-dimethyl-1-octanol 270.5
    1-chlorooctane 303.54
    1-chlorotetradecane 134.3
    n-nonane 101.53
    undecane 75.61
    tert-butylcyclohexane 131.66
    cyclooctane 87.82
    cyclopentanol 466.22
    tetrahydropyran 1150.73
    tert-amyl methyl ether 507.43
    2,5,8-trioxanonane 690.66
    1-hexene 492.93
    2-isopropoxyethanol 585.79
    2,2,2-trifluoroethanol 212.65
    methyl butyrate 580.53

    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%