ethyl 1-oxaspiro[2.5]octane-6-carboxylate

• ChemBase ID: 43606
• Molecular Formular: C10H16O3
• Molecular Mass: 184.23224
• Monoisotopic Mass: 184.10994437
• SMILES: O1C2(C1)CCC(C(=O)OCC)CC2
• Canonical SMILES: CCOC(=O)C1CCC2(CC1)OC2
• InChI: InChI=1S/C10H16O3/c1-2-12-9(11)8-3-5-10(6-4-8)7-13-10/h8H,2-7H2,1H3
• InChIKey: GQJWTOYPOHWVKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-oxaspiro[2.5]octane-6-carboxylate
• IUPAC Traditional name: ethyl 1-oxaspiro[2.5]octane-6-carboxylate
• Synonyms: Ethyl 1-oxaspiro[2.5]octane-6-carboxylate

Database IDs

• CAS Number: 171361-65-2
• MDL Number: MFCD12498695
• PubChem SID: 162048369
• PubChem CID: 45588272

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4015102
• LogD (pH = 7.4): 1.4015102
• Log P: 1.4015102
• Molar Refractivity: 47.7049 cm^3
• Polarizability: 19.17389 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%