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

• ChemBase ID: 151263
• 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+/m1/s1
• InChIKey: LDWAIHWGMRVEFR-VGMNWLOBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 53369-17-8
• EC Number: 258-499-8
• MDL Number: MFCD00001348
• Beilstein Number: 2322989
• PubChem SID: 24856568; 162245419; 24886062
• PubChem CID: 104476

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

• Boiling Point: 117-119 °C/15 mmHg(lit.); 232-236 °C(lit.)
• Flash Point: 186.8 °F; 86 °C
• Density: 0.966 g/mL at 25 °C(lit.); 0.973 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.489(lit.); n20/D 1.490
• Optical Rotation: [α]20/D -28°, c = 4 in chloroform; [α]20/D -30±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: ≥98.0% (sum of enantiomers, GC); 97%
• Grade: purum
• Empirical Formula (Hill Notation): C10H18O

DETAILS

Sigma Aldrich - 274178

Packaging
1 g in glass bottle