ethyl 2-cycloheptylacetate

• ChemBase ID: 296082
• Molecular Formular: C11H20O2
• Molecular Mass: 184.2753
• Monoisotopic Mass: 184.14632988
• SMILES: CCOC(=O)CC1CCCCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCCC1
• InChI: InChI=1S/C11H20O2/c1-2-13-11(12)9-10-7-5-3-4-6-8-10/h10H,2-9H2,1H3
• InChIKey: WBZGWMNNCXEKSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cycloheptylacetate
• IUPAC Traditional name: ethyl 2-cycloheptylacetate
• Synonyms: Cycloheptylacetic acid ethyl ester; Ethyl cycloheptaneacetate; Ethyl cycloheptylacetate; 环庚基乙酸乙酯

Database IDs

• CAS Number: 80246-70-4
• MDL Number: MFCD08437072
• PubChem SID: 180681613
• PubChem CID: 14322005

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0260286
• LogD (pH = 7.4): 3.0260286
• Log P: 3.0260286
• Molar Refractivity: 52.5397 cm^3
• Polarizability: 21.023832 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80-85°C/2mm
• Refractive Index: 1.4525

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%