1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl acetate

• ChemBase ID: 108651
• Molecular Formular: C12H20O2
• Molecular Mass: 196.286
• Monoisotopic Mass: 196.14632988
• SMILES: CC(=O)OC1C(C)(C)C2CCC1(C)C2
• Canonical SMILES: CC(=O)OC1C2(C)CCC(C1(C)C)C2
• InChI: InChI=1S/C12H20O2/c1-8(13)14-10-11(2,3)9-5-6-12(10,4)7-9/h9-10H,5-7H2,1-4H3
• InChIKey: JUWUWIGZUVEFQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl acetate
• IUPAC Traditional name: 1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl acetate
• Synonyms: FENCHYL ACETATE

Database IDs

• CAS Number: 13851-11-1
• EC Number: 237-588-5
• PubChem SID: 162089220
• PubChem CID: 107217

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5864909
• LogD (pH = 7.4): 2.5864909
• Log P: 2.5864909
• Molar Refractivity: 54.3118 cm^3
• Polarizability: 22.13721 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: RB7660000