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

• ChemBase ID: 151667
• 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-/m1/s1
• InChIKey: MJQGWRVDIFBMNW-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2R)-5-oxooxolane-2-carboxylate
• IUPAC Traditional name: ethyl (2R)-5-oxooxolane-2-carboxylate
• Synonyms: Ethyl (R)-(-)-5-oxotetrahydro-2-furancarboxylate; (R)-(-)-γ-Ethoxycarbonyl-γ-butyrolactone; (R)-(-)-5-氧四氢-2-呋喃羧酸乙酯; (R)-(-)-γ-乙氧羰基-γ-丁内酯

Database IDs

• CAS Number: 33019-03-3
• MDL Number: MFCD00075372
• PubChem SID: 24861452; 162245817
• PubChem CID: 853168

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: 151-155 °C/12 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.163 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.448(lit.)
• Optical Rotation: [α]20/D -12°, c = 0.4 in ethanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C7H10O4

DETAILS

Sigma Aldrich - 346969

Packaging
1 g in glass bottle