(1R,4R)-bicyclo[2.2.1]hept-5-en-2-yl acetate

• ChemBase ID: 149736
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: CC(=O)OC1C[C@H]2C[C@@H]1C=C2
• Canonical SMILES: CC(=O)OC1C[C@H]2C[C@@H]1C=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/t7-,8+,9?/m1/s1
• InChIKey: DRWRVXAXXGJZIO-WGTSGOJVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4R)-bicyclo[2.2.1]hept-5-en-2-yl acetate
• IUPAC Traditional name: (1R,4R)-bicyclo[2.2.1]hept-5-en-2-yl acetate
• Synonyms: 5-Norbornen-2-yl acetate, mixture of endo and exo; 5-降冰烯-2-基乙酸酯，内型和外型混合物

Database IDs

• CAS Number: 6143-29-9
• EC Number: 228-144-1
• MDL Number: MFCD00167565
• PubChem SID: 24846777; 162243898
• PubChem CID: 11964157

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/14 mmHg(lit.)
• Flash Point: 143.6 °F; 62 °C
• Density: 1.044 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.47(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H12O2

DETAILS

Sigma Aldrich - 107743

Packaging
25, 100 g in glass bottle