3,4-diethyl furan-3,4-dicarboxylate

• ChemBase ID: 59392
• Molecular Formular: C10H12O5
• Molecular Mass: 212.19928
• Monoisotopic Mass: 212.06847348
• SMILES: o1cc(c(c1)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cocc1C(=O)OCC
• InChI: InChI=1S/C10H12O5/c1-3-14-9(11)7-5-13-6-8(7)10(12)15-4-2/h5-6H,3-4H2,1-2H3
• InChIKey: ZODFWNHYQARJLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diethyl furan-3,4-dicarboxylate
• IUPAC Traditional name: 3,4-diethyl furan-3,4-dicarboxylate
• Synonyms: Diethyl furan-3,4-dicarboxylate; Diethyl 3,4-furandicarboxylate; 3,4-呋喃二甲酸二乙酯

Database IDs

• CAS Number: 30614-77-8
• EC Number: 250-262-7
• MDL Number: MFCD00005349
• PubChem SID: 24847883; 162064155
• PubChem CID: 35399

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8340611
• LogD (pH = 7.4): 1.8340611
• Log P: 1.8340611
• Molar Refractivity: 52.1192 cm^3
• Polarizability: 19.851522 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 155 °C/13 mmHg(lit.)
• Flash Point: 179.6 °F; 82 °C
• Density: 1.14 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.47(lit.)

Safety Information

• Storage Warning: IRRITANT
• RTECS: LU0460000
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C10H12O5