2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl acetate

• ChemBase ID: 146165
• Molecular Formular: C13H20O2
• Molecular Mass: 208.2967
• Monoisotopic Mass: 208.14632988
• SMILES: CC(=O)OCCC1=CC[C@H]2C[C@@H]1C2(C)C
• Canonical SMILES: CC(=O)OCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C13H20O2/c1-9(14)15-7-6-10-4-5-11-8-12(10)13(11,2)3/h4,11-12H,5-8H2,1-3H3/t11-,12-/m0/s1
• InChIKey: AWNOGHRWORTNEI-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl acetate
• IUPAC Traditional name: 2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl acetate
• Synonyms: (1R)-(-)-Nopyl acetate; (1R)-(-)-乙酸诺卜酯

Database IDs

• CAS Number: 35836-72-7
• MDL Number: MFCD02181025
• PubChem SID: 24901920; 162240364
• PubChem CID: 929336

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2506769
• LogD (pH = 7.4): 2.2506769
• Log P: 2.2506769
• Molar Refractivity: 60.4035 cm^3
• Polarizability: 23.737547 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 253 °C(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 0.98 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.472(lit.)
• Optical Rotation: [α]20/D -31°, neat

Safety Information

• RTECS: RC8880000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥98%
• Empirical Formula (Hill Notation): C13H20O2

DETAILS

Sigma Aldrich - W516309

Packaging
1 sample in glass bottle