ethyl 2-(2-methyl-1,3-dioxolan-2-yl)acetate

• ChemBase ID: 127481
• Molecular Formular: C8H14O4
• Molecular Mass: 174.19436
• Monoisotopic Mass: 174.08920893
• SMILES: CC1(OCCO1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC1(C)OCCO1
• InChI: InChI=1S/C8H14O4/c1-3-10-7(9)6-8(2)11-4-5-12-8/h3-6H2,1-2H3
• InChIKey: XWEOGMYZFCHQNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-methyl-1,3-dioxolan-2-yl)acetate
• IUPAC Traditional name: fructone
• Synonyms: Fructone; Ethyl 2-(2-methyl-1,3-dioxolan-2-yl)acetate

Database IDs

• CAS Number: 6413-10-1
• EC Number: 229-114-0
• MDL Number: MFCD00152488
• PubChem SID: 162221800
• PubChem CID: 80865
• Wikipedia Title: Fructone

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.69768786
• LogD (pH = 7.4): 0.69768786
• Log P: 0.69768786
• Molar Refractivity: 42.1481 cm^3
• Polarizability: 16.966852 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Clear liquid
• Flash Point: 93 °C

Product Information

• Purity: 95+%; 98%