ethyl 2,5-dimethylfuran-3-carboxylate

• ChemBase ID: 86336
• Molecular Formular: C9H12O3
• Molecular Mass: 168.18978
• Monoisotopic Mass: 168.07864424
• SMILES: o1c(c(cc1C)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1cc(oc1C)C
• InChI: InChI=1S/C9H12O3/c1-4-11-9(10)8-5-6(2)12-7(8)3/h5H,4H2,1-3H3
• InChIKey: DNYLSCDHFCSDRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,5-dimethylfuran-3-carboxylate
• IUPAC Traditional name: ethyl 2,5-dimethylfuran-3-carboxylate
• Synonyms: ethyl 2,5-dimethyl-3-furoate

Database IDs

• CAS Number: 29113-63-1
• MDL Number: MFCD00221069
• PubChem SID: 162073452
• PubChem CID: 141457

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8728989
• LogD (pH = 7.4): 1.8728989
• Log P: 1.8728989
• Molar Refractivity: 45.6447 cm^3
• Polarizability: 17.022839 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%