methyl 2-(oxetan-3-ylidene)acetate

• ChemBase ID: 61726
• Molecular Formular: C6H8O3
• Molecular Mass: 128.12592
• Monoisotopic Mass: 128.04734412
• SMILES: C(=O)(C=C1COC1)OC
• Canonical SMILES: COC(=O)C=C1COC1
• InChI: InChI=1S/C6H8O3/c1-8-6(7)2-5-3-9-4-5/h2H,3-4H2,1H3
• InChIKey: QUBZUQPHJXYCSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(oxetan-3-ylidene)acetate
• IUPAC Traditional name: methyl 2-(oxetan-3-ylidene)acetate
• Synonyms: Methyl 2-(oxetan-3-ylidene)acetate; Methyl 2-(3-oxetanylidene)acetate

Database IDs

• CAS Number: 1105665-34-6
• MDL Number: MFCD16140399
• PubChem SID: 162027467
• PubChem CID: 46839994

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.14233221
• LogD (pH = 7.4): 0.14233221
• Log P: 0.14233221
• Molar Refractivity: 32.0553 cm^3
• Polarizability: 12.323334 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%