(1R,5S)-2-[2-(benzyloxy)ethyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene

• ChemBase ID: 147685
• Molecular Formular: C18H24O
• Molecular Mass: 256.38256
• Monoisotopic Mass: 256.18271539
• SMILES: CC1([C@H]2CC=C([C@@H]1C2)CCOCc1ccccc1)C
• Canonical SMILES: CC1(C)[C@H]2CC=C([C@@H]1C2)CCOCc1ccccc1
• InChI: InChI=1S/C18H24O/c1-18(2)16-9-8-15(17(18)12-16)10-11-19-13-14-6-4-3-5-7-14/h3-8,16-17H,9-13H2,1-2H3/t16-,17-/m0/s1
• InChIKey: VZTCOMJNYWLOOB-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-2-[2-(benzyloxy)ethyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene
• IUPAC Traditional name: (1R,5S)-2-[2-(benzyloxy)ethyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene
• Synonyms: (1R)-(-)-Nopol benzyl ether; (1R)-(-)-诺卜醇苯甲醚

Database IDs

• CAS Number: 74851-17-5
• PubChem SID: 24860805; 162241872
• PubChem CID: 11817719

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.177151
• LogD (pH = 7.4): 4.177151
• Log P: 4.177151
• Molar Refractivity: 80.6158 cm^3
• Polarizability: 31.466616 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 112-114 °C/0.025 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.982 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5204(lit.)
• Optical Rotation: [α]20/D -26°, c = 10 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C18H24O

DETAILS

Sigma Aldrich - 340375

Packaging
100 g in glass bottle