ethyl (1R,8S,9R)-bicyclo[6.1.0]non-4-ene-9-carboxylate

• ChemBase ID: 144439
• Molecular Formular: C12H18O2
• Molecular Mass: 194.27012
• Monoisotopic Mass: 194.13067982
• SMILES: CCOC(=O)[C@H]1[C@H]2[C@@H]1CCC=CCC2
• Canonical SMILES: CCOC(=O)[C@@H]1[C@@H]2[C@H]1CCC=CCC2
• InChI: InChI=1S/C12H18O2/c1-2-14-12(13)11-9-7-5-3-4-6-8-10(9)11/h3-4,9-11H,2,5-8H2,1H3/t9-,10+,11+
• InChIKey: BAOUWGVQCUYLAA-URLYPYJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (1R,8S,9R)-bicyclo[6.1.0]non-4-ene-9-carboxylate
• IUPAC Traditional name: ethyl (1R,8S,9R)-bicyclo[6.1.0]non-4-ene-9-carboxylate
• Synonyms: (1α,8α,9α)-Bicyclo[6.1.0]non-4-ene-9-carboxylic acid ethyl ester; Ethyl (1α,8α,9α)-bicyclo[6.1.0]non-4-ene-9-carboxylate; Ethyl (1R,8S,9r)-bicyclo[6.1.0]non-4-ene-9-carboxylate

Database IDs

• CAS Number: 79549-89-6
• PubChem SID: 162238654
• PubChem CID: 68207911

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5858178
• LogD (pH = 7.4): 2.5858178
• Log P: 2.5858178
• Molar Refractivity: 56.3762 cm^3
• Polarizability: 21.895538 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥98.0% (GC)
• Empirical Formula (Hill Notation): C12H18O2