ethyl (2S)-5-oxooxolane-2-carboxylate

• ChemBase ID: 139062
• Molecular Formular: C7H10O4
• Molecular Mass: 158.1519
• Monoisotopic Mass: 158.0579088
• SMILES: CCOC(=O)[C@@H]1CCC(=O)O1
• Canonical SMILES: CCOC(=O)[C@@H]1CCC(=O)O1
• InChI: InChI=1S/C7H10O4/c1-2-10-7(9)5-3-4-6(8)11-5/h5H,2-4H2,1H3/t5-/m0/s1
• InChIKey: MJQGWRVDIFBMNW-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S)-5-oxooxolane-2-carboxylate
• IUPAC Traditional name: ethyl (2S)-5-oxooxolane-2-carboxylate
• Synonyms: (S)-(+)-γ-Ethoxycarbonyl-γ-butyrolactone; (S)-(+)-γ-乙氧羰基-γ-丁内酯

Database IDs

• CAS Number: 55094-96-7
• MDL Number: MFCD00012088
• PubChem SID: 162233313
• PubChem CID: 853169

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.34219292
• LogD (pH = 7.4): 0.34219292
• Log P: 0.34219292
• Molar Refractivity: 35.6557 cm^3
• Polarizability: 14.54669 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 135-140 °C/10 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.163 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.447(lit.)
• Optical Rotation: [α]25/D +7.5°, neat

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 93%
• Empirical Formula (Hill Notation): C7H10O4