methyl (1S,4R)-1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate

• ChemBase ID: 147085
• Molecular Formular: C11H16O3
• Molecular Mass: 196.24294
• Monoisotopic Mass: 196.10994437
• SMILES: COC(=O)C1C[C@H]2CC[C@@]1(C=C2)OC
• Canonical SMILES: COC(=O)C1C[C@H]2CC[C@]1(OC)C=C2
• InChI: InChI=1S/C11H16O3/c1-13-10(12)9-7-8-3-5-11(9,14-2)6-4-8/h3,5,8-9H,4,6-7H2,1-2H3/t8-,9?,11-/m1/s1
• InChIKey: DFEJFZWTBMJTQN-RFSSFMFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,4R)-1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate
• IUPAC Traditional name: methyl (1S,4R)-1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate
• Synonyms: Methyl 1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate; 1-甲氧基二环[2.2.2]辛基-5-烯-2-羧酸甲酯

Database IDs

• CAS Number: 5259-50-7
• EC Number: 226-064-1
• MDL Number: MFCD00213436
• PubChem SID: 24853022; 162241276
• PubChem CID: 71311256

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4241754
• LogD (pH = 7.4): 1.4241754
• Log P: 1.4241754
• Molar Refractivity: 53.1519 cm^3
• Polarizability: 20.761658 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105 °C/17 mmHg(lit.)
• Flash Point: 103 °C; 217.4 °F
• Density: 1.086 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.489(lit.)

Safety Information

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

Product Information

• Purity: 90%
• Grade: technical grade
• Empirical Formula (Hill Notation): C11H16O3

DETAILS

Sigma Aldrich - 217603

Packaging
25 g in glass bottle