ethyl 2-cyclohexylacetate

• ChemBase ID: 110098
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: CCOC(=O)CC1CCCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCC1
• InChI: InChI=1S/C10H18O2/c1-2-12-10(11)8-9-6-4-3-5-7-9/h9H,2-8H2,1H3
• InChIKey: ZBDAMDWKXGTKBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyclohexylacetate
• IUPAC Traditional name: ethyl 2-cyclohexylacetate
• Synonyms: Ethyl cyclohexylacetate; Ethyl cyclohexaneacetate; Ethyl 2-cyclohexylacetate; ETHYL CYCLOHEXYLACETATE; 环己基乙酸乙酯

Database IDs

• CAS Number: 5452-75-5
• EC Number: 226-695-2
• MDL Number: MFCD00001517
• Beilstein Number: 2043392
• PubChem SID: 24894453; 162095563
• PubChem CID: 21595

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.58146
• LogD (pH = 7.4): 2.58146
• Log P: 2.58146
• Molar Refractivity: 47.9387 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: 211-212 °C/766 mmHg(lit.)
• Flash Point: 183 °F; 84 °C
• Density: 0.948 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.444(lit.)

Safety Information

• RTECS: GU6555000
• German water hazard class: 3

Product Information

• Purity: ≥98%; 95+%
• Linear Formula: C6H11CH2CO2C2H5

DETAILS

MP Biomedicals - 05213738

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E20705

Packaging
25 g in glass bottle