cyclohexyl pentanoate

• ChemBase ID: 295724
• Molecular Formular: C11H20O2
• Molecular Mass: 184.2753
• Monoisotopic Mass: 184.14632988
• SMILES: CCCCC(=O)OC1CCCCC1
• Canonical SMILES: CCCCC(=O)OC1CCCCC1
• InChI: InChI=1S/C11H20O2/c1-2-3-9-11(12)13-10-7-5-4-6-8-10/h10H,2-9H2,1H3
• InChIKey: YLCHTSSXNSNXSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexyl pentanoate
• IUPAC Traditional name: cyclohexyl pentanoate
• Synonyms: Cyclohexyl pentanoate; Valeric acid cyclohexyl ester; Cyclohexyl valerate; 戊酸环己酯

Database IDs

• CAS Number: 1551-43-5
• EC Number: 216-289-3
• MDL Number: MFCD00046355
• PubChem SID: 180681255
• PubChem CID: 73772

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.311492
• LogD (pH = 7.4): 3.311492
• Log P: 3.311492
• Molar Refractivity: 52.2559 cm^3
• Polarizability: 21.023832 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.4450

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%