3,3-diethyloxolane-2,5-dione

• ChemBase ID: 253071
• Molecular Formular: C8H12O3
• Molecular Mass: 156.17908
• Monoisotopic Mass: 156.07864424
• SMILES: C1(=O)OC(=O)CC1(CC)CC
• Canonical SMILES: CCC1(CC)CC(=O)OC1=O
• InChI: InChI=1S/C8H12O3/c1-3-8(4-2)5-6(9)11-7(8)10/h3-5H2,1-2H3
• InChIKey: LIBJDZLMEPZABX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-diethyloxolane-2,5-dione
• IUPAC Traditional name: 3,3-diethyloxolane-2,5-dione
• Synonyms: 3,3-diethyldihydrofuran-2,5-dione

Database IDs

• CAS Number: 2840-69-9
• MDL Number: MFCD08691336
• PubChem SID: 164308981
• PubChem CID: 137741

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.723827
• LogD (pH = 7.4): 1.723827
• Log P: 1.723827
• Molar Refractivity: 38.6091 cm^3
• Polarizability: 15.617719 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.224

Product Information

• Purity: 95%