ethyl 2-(oxan-4-ylidene)acetate

• ChemBase ID: 75484
• Molecular Formular: C9H14O3
• Molecular Mass: 170.20566
• Monoisotopic Mass: 170.09429431
• SMILES: O1CCC(=CC(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C=C1CCOCC1
• InChI: InChI=1S/C9H14O3/c1-2-12-9(10)7-8-3-5-11-6-4-8/h7H,2-6H2,1H3
• InChIKey: HMRYLZJIPRVVCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(oxan-4-ylidene)acetate
• IUPAC Traditional name: ethyl 2-(oxan-4-ylidene)acetate
• Synonyms: 4-(2-Ethoxycarbonylmethylene)tetrahydropyran; Ethyl (tetrahydro-4H-pyran-4-ylidene)acetate 97%

Database IDs

• CAS Number: 130312-00-4
• MDL Number: MFCD09475810
• PubChem SID: 162040402
• PubChem CID: 11105795

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0764626
• LogD (pH = 7.4): 1.0764626
• Log P: 1.0764626
• Molar Refractivity: 46.3139 cm^3
• Polarizability: 17.8112 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant