[(1R,2R,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methanol

• ChemBase ID: 158328
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: CC1([C@@H]2CC[C@@H]([C@H]1C2)CO)C
• Canonical SMILES: OC[C@H]1CC[C@@H]2C[C@H]1C2(C)C
• InChI: InChI=1S/C10H18O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h7-9,11H,3-6H2,1-2H3/t7-,8+,9+/m0/s1
• InChIKey: LDWAIHWGMRVEFR-DJLDLDEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,2R,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methanol
• IUPAC Traditional name: [(1R,2R,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methanol
• Synonyms: (1R,2R)-10-Pinanol; (1R,2R)-6,6-Dimethylbicyclo[3.1.1]heptane-2-methanol; (+)-trans-Myrtanol; (1R,2R)-10-蒎烷醇; (1R,2R)-6,6-二甲基二环[3.1.1]庚烷-2-甲醇; (+)-反式-桃金娘烷醇

Database IDs

• CAS Number: 132203-71-5
• MDL Number: MFCD00221512
• Beilstein Number: 2322989
• PubChem SID: 24886052; 162252464
• PubChem CID: 84880

CALCULATED PROPERTIES

• Acid pKa: 17.905682
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.848516
• LogD (pH = 7.4): 1.848516
• Log P: 1.848516
• Molar Refractivity: 45.724 cm^3
• Polarizability: 18.31186 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 186.8 °F; 86 °C
• Density: 0.973 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.488
• Optical Rotation: [α]20/D +29±2°, neat

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.5% (sum of enantiomers, GC)
• Grade: analytical standard, for terpene analysis
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C10H18O