ethyl 1-benzylcyclobutane-1-carboxylate

• ChemBase ID: 289967
• Molecular Formular: C14H18O2
• Molecular Mass: 218.29152
• Monoisotopic Mass: 218.13067982
• SMILES: O=C(C1(Cc2ccccc2)CCC1)OCC
• Canonical SMILES: CCOC(=O)C1(CCC1)Cc1ccccc1
• InChI: InChI=1S/C14H18O2/c1-2-16-13(15)14(9-6-10-14)11-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3
• InChIKey: UFLUNUGZKBCZRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-benzylcyclobutane-1-carboxylate
• IUPAC Traditional name: ethyl 1-benzylcyclobutane-1-carboxylate
• Synonyms: Ethyl 1-benzylcyclobutanecarboxylate

Database IDs

• CAS Number: 114672-01-4
• PubChem SID: 180675498
• PubChem CID: 15632049

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.638108
• LogD (pH = 7.4): 3.638108
• Log P: 3.638108
• Molar Refractivity: 63.3586 cm^3
• Polarizability: 25.098513 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%