ethyl 4-cyanooxane-4-carboxylate

• ChemBase ID: 57183
• Molecular Formular: C9H13NO3
• Molecular Mass: 183.20442
• Monoisotopic Mass: 183.08954328
• SMILES: C1CC(C#N)(CCO1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1(CCOCC1)C#N
• InChI: InChI=1S/C9H13NO3/c1-2-13-8(11)9(7-10)3-5-12-6-4-9/h2-6H2,1H3
• InChIKey: KYBMUZAFAFBJFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-cyanooxane-4-carboxylate
• IUPAC Traditional name: ethyl 4-cyanooxane-4-carboxylate
• Synonyms: Ethyl 4-cyanotetrahydro-2H-pyran-4-carboxylate

Database IDs

• CAS Number: 30431-99-3
• MDL Number: MFCD10686899
• PubChem SID: 162061946
• PubChem CID: 22061355

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.50601786
• LogD (pH = 7.4): 0.50601786
• Log P: 0.50601786
• Molar Refractivity: 46.1096 cm^3
• Polarizability: 17.945185 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.504

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%