2-cyclohexylethyl acetate

• ChemBase ID: 138427
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: CC(=O)OCCC1CCCCC1
• Canonical SMILES: CC(=O)OCCC1CCCCC1
• InChI: InChI=1S/C10H18O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h10H,2-8H2,1H3
• InChIKey: NOTFZGFABLVTIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexylethyl acetate
• IUPAC Traditional name: cyclohexaneethanol, acetate
• Synonyms: Cyclohexaneethyl acetate; 乙酸环己基乙酯

Database IDs

• CAS Number: 21722-83-8
• EC Number: 244-543-3
• MDL Number: MFCD00001524
• PubChem SID: 162232683; 24901006
• PubChem CID: 30771
• FEMA ID: 2348
• Council of Europe Number: 218
• Flavis Number: 9.028

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4034464
• LogD (pH = 7.4): 2.4034464
• Log P: 2.4034464
• Molar Refractivity: 47.8358 cm^3
• Polarizability: 19.182886 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 222 °C(lit.)
• Flash Point: 178 °F; 81 °C
• Density: 0.95 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.448(lit.)
• Organoleptic: fruity; sweet

Safety Information

• RTECS: AG5095000
• German water hazard class: 1

Product Information

• Purity: ≥98%
• Linear Formula: CH3CO2CH2CH2C6H11