(1S,2R,5S,7R,8R)-8-methoxy-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecane

• ChemBase ID: 147438
• Molecular Formular: C16H28O
• Molecular Mass: 236.39292
• Monoisotopic Mass: 236.21401552
• SMILES: C[C@@H]1CC[C@@H]2[C@@]31CC[C@@]([C@@H](C3)C2(C)C)(C)OC
• Canonical SMILES: CO[C@]1(C)CC[C@@]23C[C@H]1C(C)(C)[C@@H]2CC[C@H]3C
• InChI: InChI=1S/C16H28O/c1-11-6-7-12-14(2,3)13-10-16(11,12)9-8-15(13,4)17-5/h11-13H,6-10H2,1-5H3/t11-,12+,13-,15-,16+/m1/s1
• InChIKey: HRGPYCVTDOECMG-RHBQXOTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,7R,8R)-8-methoxy-2,6,6,8-tetramethyltricyclo[5.3.1.0^1,^5]undecane
• IUPAC Traditional name: (1S,2R,5S,7R,8R)-8-methoxy-2,6,6,8-tetramethyltricyclo[5.3.1.0^1,^5]undecane
• Synonyms: Methyl cedryl ether; 甲基柏木醚

Database IDs

• CAS Number: 19870-74-7
• EC Number: 243-384-7
• MDL Number: MFCD00216983
• PubChem SID: 24902103; 162241626
• PubChem CID: 11085796

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.834657
• LogD (pH = 7.4): 3.834657
• Log P: 3.834657
• Molar Refractivity: 71.2777 cm^3
• Polarizability: 28.72054 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 259 °C(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 0.976 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.496(lit.)

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: >96%
• Empirical Formula (Hill Notation): C16H28O

DETAILS

Sigma Aldrich - W525405

Packaging
1 kg in poly bottle
1 sample in glass bottle