bicyclo[2.2.1]hept-5-en-2-yl acetate

• ChemBase ID: 80410
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: O(C1C2C=CC(C1)C2)C(=O)C
• Canonical SMILES: CC(=O)OC1CC2CC1C=C2
• InChI: InChI=1S/C9H12O2/c1-6(10)11-9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-5H2,1H3
• InChIKey: DRWRVXAXXGJZIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[2.2.1]hept-5-en-2-yl acetate
• IUPAC Traditional name: bicyclo[2.2.1]hept-5-en-2-yl acetate
• Synonyms: bicyclo[2.2.1]hept-5-en-2-yl acetate; 5-NORBORNEN-2-YL ACETATE; Acetic acid 5-norbornen-2-yl ester; 5-Norbornen-2-yl acetate, mixture of endo and exo; 5-Norbornene-2-yl acetate

Database IDs

• CAS Number: 6143-29-9
• EC Number: 228-144-1; 288-144-1
• MDL Number: MFCD00167565
• PubChem SID: 162067530
• PubChem CID: 95688

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1035945
• LogD (pH = 7.4): 1.1035945
• Log P: 1.1035945
• Molar Refractivity: 42.1606 cm^3
• Polarizability: 16.375399 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 73-76°C/14mm
• Flash Point: 62°C(144°F)
• Density: 1.044
• Refractive Index: 1.47

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05222833

MP Biomedicals Rare Chemical collection