ethyl 2-cyclohexylideneacetate

• ChemBase ID: 51753
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: C(=C1CCCCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C=C1CCCCC1
• InChI: InChI=1S/C10H16O2/c1-2-12-10(11)8-9-6-4-3-5-7-9/h8H,2-7H2,1H3
• InChIKey: MCWDXHYYYNGYGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyclohexylideneacetate
• IUPAC Traditional name: ethyl 2-cyclohexylideneacetate
• Synonyms: Δ1,α-Cyclohexaneacetic Acid Ethyl Ester; Ethyl Cyclohexylideneacetate; NSC 18981; 2-Cyclohexylidene-acetic Acid Ethyl Ester; Ethyl 2-cyclohexylidenacetate; Cyclohexylideneacetic acid ethyl ester; Ethyl cyclohexylideneacetate; 环庚烯基乙酸乙酯

Database IDs

• CAS Number: 1552-92-7
• EC Number: 216-297-7
• MDL Number: MFCD00017627; MFCD00963857
• PubChem SID: 162056516
• PubChem CID: 73776

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.768959
• LogD (pH = 7.4): 2.768959
• Log P: 2.768959
• Molar Refractivity: 48.7654 cm^3
• Polarizability: 18.940886 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Clear Liquid
• Melting Point: Oil
• Boiling Point: 48-49°C/0.02mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: >95%; 98%