ethyl 2-oxocyclotridecane-1-carboxylate

• ChemBase ID: 137112
• Molecular Formular: C16H28O3
• Molecular Mass: 268.39172
• Monoisotopic Mass: 268.20384476
• SMILES: CCOC(=O)C1CCCCCCCCCCCC1=O
• Canonical SMILES: CCOC(=O)C1CCCCCCCCCCCC1=O
• InChI: InChI=1S/C16H28O3/c1-2-19-16(18)14-12-10-8-6-4-3-5-7-9-11-13-15(14)17/h14H,2-13H2,1H3
• InChIKey: NPCVXHMHPIUEJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxocyclotridecane-1-carboxylate
• IUPAC Traditional name: ethyl 2-oxocyclotridecane-1-carboxylate
• Synonyms: Ethyl 2-oxocyclotridecanecarboxylate; 2-氧代环十三烷羧酸乙酯

Database IDs

• CAS Number: 22591-34-0
• MDL Number: MFCD00209585
• PubChem SID: 162231377
• PubChem CID: 10901620

CALCULATED PROPERTIES

• Acid pKa: 8.284478
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.070182
• LogD (pH = 7.4): 5.0180798
• Log P: 4.837556
• Molar Refractivity: 76.2638 cm^3
• Polarizability: 30.305735 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-65 °C(lit.)
• Boiling Point: 130-135 °C/0.15 mmHg(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C16H28O3