ethyl 2-(oxan-4-yl)acetate

• ChemBase ID: 74770
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: O1CCC(CC(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)CC1CCOCC1
• InChI: InChI=1S/C9H16O3/c1-2-12-9(10)7-8-3-5-11-6-4-8/h8H,2-7H2,1H3
• InChIKey: JLMMMEDWRUVCEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(oxan-4-yl)acetate
• IUPAC Traditional name: ethyl 2-(oxan-4-yl)acetate
• Synonyms: Ethyl tetrahydropyran-4-ylacetate; ETHYL TETRAHYDROPYRAN-4-YL-ACETATE

Database IDs

• CAS Number: 103260-44-2
• MDL Number: MFCD03788560
• PubChem SID: 162039688
• PubChem CID: 2773412

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8889636
• LogD (pH = 7.4): 0.8889636
• Log P: 0.8889636
• Molar Refractivity: 45.4872 cm^3
• Polarizability: 18.057873 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 73-75/0.2°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%; 98%