2,3-dimethylfuran

• ChemBase ID: 147829
• Molecular Formular: C6H8O
• Molecular Mass: 96.12712
• Monoisotopic Mass: 96.05751488
• SMILES: Cc1ccoc1C
• Canonical SMILES: Cc1occc1C
• InChI: InChI=1S/C6H8O/c1-5-3-4-7-6(5)2/h3-4H,1-2H3
• InChIKey: FJSKXQVRKZTKSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethylfuran
• IUPAC Traditional name: furan, dimethyl-
• Synonyms: 2,3-Dimethylfuran; 2,3-二甲基呋喃

Database IDs

• CAS Number: 14920-89-9
• EC Number: 000-000-0
• MDL Number: MFCD00153893
• Beilstein Number: 104572
• PubChem SID: 24866815; 162242012
• PubChem CID: 34337

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.8264741
• LogD (pH = 7.4): 1.8264741
• Log P: 1.8264741
• Molar Refractivity: 28.7623 cm^3
• Polarizability: 10.717231 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 42 °C/115 mmHg(lit.); 42°C/15mm
• Flash Point: -1 °C; -1°C(30°F); 30.2 °F
• Density: 0.91 g/mL at 25 °C(lit.); 0.910
• Refractive Index: 1.4430; n20/D 1.443(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 1993; UN1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-20/21/22; 11-20/22
• Safety Statements: 16-36; 23-36
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H331; H225-H302-H312-H332
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A; P210-P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C6H8O

DETAILS

Sigma Aldrich - 428469

Packaging
1 g in glass bottle