4-ethyl-1,3-dioxolan-2-one

• ChemBase ID: 125099
• Molecular Formular: C5H8O3
• Molecular Mass: 116.11522
• Monoisotopic Mass: 116.04734412
• SMILES: O=C1OCC(O1)CC
• Canonical SMILES: CCC1COC(=O)O1
• InChI: InChI=1S/C5H8O3/c1-2-4-3-7-5(6)8-4/h4H,2-3H2,1H3
• InChIKey: ZZXUZKXVROWEIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-1,3-dioxolan-2-one
• IUPAC Traditional name: 1,2-butylene carbonate
• Synonyms: 1,2-Butanediol carbonate; 4-Ethyl-1,3-dioxolan-2-one; 2-Oxo-4-ethyl-1,3-dioxolane; 1,2-Butylene carbonate

Database IDs

• CAS Number: 4437-85-8
• PubChem SID: 162219449
• PubChem CID: 107282
• Chemspider ID: 96547
• Wikipedia Title: 1,2-Butylene_carbonate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.309412
• LogD (pH = 7.4): 1.309412
• Log P: 1.309412
• Molar Refractivity: 26.0102 cm^3
• Polarizability: 10.756112 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true