(1S,2S,4S)-2-(2H3)methyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

• ChemBase ID: 136429
• Molecular Formular: C11H20O
• Molecular Mass: 168.2759
• Monoisotopic Mass: 168.15141526
• SMILES: C[C@@]1(C[C@@H]2CC[C@]1(C2(C)C)C)O
• Canonical SMILES: C[C@@]12CC[C@H](C2(C)C)C[C@]1(C)O
• InChI: InChI=1S/C11H20O/c1-9(2)8-5-6-10(9,3)11(4,12)7-8/h8,12H,5-7H2,1-4H3/t8-,10-,11-/m0/s1
• InChIKey: LFYXNXGVLGKVCJ-LSJOCFKGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,4S)-2-(^2H₃)methyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
• IUPAC Traditional name: (1S,2S,4S)-2-(^2H₃)methyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
• Synonyms: (-)-2-Methyl-d3-isoborneol

Database IDs

• PubChem SID: 162230699
• PubChem CID: 71309805

CALCULATED PROPERTIES

• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2700343
• LogD (pH = 7.4): 2.2700346
• Log P: 2.2700346
• Molar Refractivity: 49.9525 cm^3
• Polarizability: 20.156242 Å^3

PROPERTIES

Physical Property

• Melting Point: 162-163 °C(lit.)
• Mass Shift: M+3

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 171.26 by atom % calculation
• Empirical Formula (Hill Notation): C11D3H17O

DETAILS

Sigma Aldrich - 696714

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.