2-(diethoxymethyl)furan

• ChemBase ID: 148403
• Molecular Formular: C9H14O3
• Molecular Mass: 170.20566
• Monoisotopic Mass: 170.09429431
• SMILES: CCOC(c1ccco1)OCC
• Canonical SMILES: CCOC(c1ccco1)OCC
• InChI: InChI=1S/C9H14O3/c1-3-10-9(11-4-2)8-6-5-7-12-8/h5-7,9H,3-4H2,1-2H3
• InChIKey: SEILDMUKBMYIEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diethoxymethyl)furan
• IUPAC Traditional name: 2-(diethoxymethyl)furan
• Synonyms: 2-Furaldehyde diethyl acetal; 2-糠醛缩二乙醇

Database IDs

• CAS Number: 13529-27-6
• EC Number: 236-872-6
• MDL Number: MFCD00003245
• PubChem SID: 24851576; 162242579
• PubChem CID: 83553

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9017876
• LogD (pH = 7.4): 1.9017876
• Log P: 1.9017876
• Molar Refractivity: 45.2943 cm^3
• Polarizability: 17.793396 Å^3
• Polar Surface Area: 31.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 189-191 °C(lit.)
• Flash Point: 147.2 °F; 64 °C
• Density: 1.008 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.444(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H14O3

DETAILS

Sigma Aldrich - 193011

Packaging
5, 25 g in glass bottle