ethyl cyclohexa-1,4-diene-1-carboxylate

• ChemBase ID: 165193
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: C1=CCC=C(C1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=CCC=CC1
• InChI: InChI=1S/C9H12O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-4,7H,2,5-6H2,1H3
• InChIKey: YSPULEJPRXBANN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl cyclohexa-1,4-diene-1-carboxylate
• IUPAC Traditional name: ethyl cyclohexa-1,4-diene-1-carboxylate
• Synonyms: 1,4-Cyclohexadiene-1-carboxylic Acid Ethyl Ester

Database IDs

• CAS Number: 72431-21-1
• PubChem SID: 162259326
• PubChem CID: 45090119

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1146579
• LogD (pH = 7.4): 2.1146579
• Log P: 2.1146579
• Molar Refractivity: 45.3561 cm^3
• Polarizability: 16.857956 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Clear Colourless Oil

DETAILS

Toronto Research Chemicals - C987975

Intermediate in the preparation of D,L-Gabaculine.