2-methylfuran

• ChemBase ID: 110042
• Molecular Formular: C5H6O
• Molecular Mass: 82.10054
• Monoisotopic Mass: 82.04186481
• SMILES: Cc1ccco1
• Canonical SMILES: Cc1ccco1
• InChI: InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3
• InChIKey: VQKFNUFAXTZWDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylfuran
• IUPAC Traditional name: silvan
• Synonyms: 5-Methylfuran; NSC 3707; NSC 5211; Sylvan; α-Methylfuran; 2-METHYLFURAN; Silvan; 2-Methylfuran; 邻甲呋喃; 2-甲基呋喃

Database IDs

• CAS Number: 534-22-5
• EC Number: 208-594-5
• MDL Number: MFCD00003248
• Beilstein Number: 103733
• PubChem SID: 24896938; 24901984; 162095393
• PubChem CID: 10797
• Chemspider ID: 10340
• FEMA ID: 4179
• Wikipedia Title: 2-Methylfuran
• Flavis Number: 13.03

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.3130527
• LogD (pH = 7.4): 1.3130527
• Log P: 1.3130527
• Molar Refractivity: 23.7211 cm^3
• Polarizability: 8.954648 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 3000 mg/L (20 °C) in water; Soluble in ethanol
• Apperance: Colorless to pale yellow/green liquid
• Melting Point: -89°C
• Boiling Point: 63 - 66°C; 63-65°C; 63-66 °C(lit.)
• Flash Point: -22 °C; -22.2222222222222°C (-8°F); -30°C(-22°F); -7.6 °F
• Density: 0.91 g/mL at 25 °C(lit.); 0.910; 0.927 g/mL
• Refractive Index: 1.4330; n20/D 1.433(lit.)
• Vapor Pressure: 139 mmHg ( 20 °C); 561 mmHg ( 55 °C)
• Vapor Density: 2.8 (vs air)

Safety Information

• RTECS: LU2625000
• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 2301; UN2301
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-23; 11-23/25-36-68; R:10
• Safety Statements: 4-9-16-20-23-26-33-36/37/39-45; 7/9-16-33-45; S:9-16-29
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• Main Hazard: Very flammable, harmful
• NFPA704:
  

  3

  2

  1
• GHS Hazard statements: H225-H300-H330-H319-H341; H225-H331
• GHS Precautionary statements: P210-P261-P311; P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2301 3/PG 2

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 98+%, stab.; 99%
• Grade: Halal; Kosher; NI
• Contains: 0.024% BHT as stabilizer; 450 ppm BHT as stabilizer
• Empirical Formula (Hill Notation): C5H6O

DETAILS

MP Biomedicals - 05213507

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M46845

Packaging
100, 500 mL in glass bottle
5 mL in ampule

Sigma Aldrich - W417901

Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 9 kg in steel drum

Toronto Research Chemicals - M305440

2-Methylfuran is a volatile organic compound (VOCs) used as a potential non-intrusive tool for screening of lung cancer.

REFERENCES

• McWilliams, et al.: Curr. Oncol. Rep., 4, 487 (2002)
• Buszewski, B., et al.: Biomed. Chromatogr., 21, 553 (2002)
• Ligor, T., et al.: J. Breath. Res., 1, 1 (2002)
• Has been used as a 5-carbon synthon in an enantioselective synthesis of pentitols by 5-lithiation followed by condensation with a chiral aldehyde. Subsequent opening of the furan ring was accomplished with bromine in acetonitrile: J. Am. Chem. Soc., 109, 3981 (1987).