(1S,2S)-2-methoxycyclohexan-1-ol

• ChemBase ID: 302558
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: CO[C@H]1CCCC[C@@H]1O
• Canonical SMILES: CO[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C7H14O2/c1-9-7-5-3-2-4-6(7)8/h6-8H,2-5H2,1H3/t6-,7-/m0/s1
• InChIKey: DCQQZLGQRIVCNH-BQBZGAKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-methoxycyclohexan-1-ol
• IUPAC Traditional name: (1S,2S)-2-methoxycyclohexan-1-ol
• Synonyms: (1S,2S)-(+)-2-Methoxycyclohexanol; (1S,2S)-2-Methoxycyclohexanol; (1S,2S)-(+)-2-甲氧基环己醇

Database IDs

• CAS Number: 134108-92-2
• MDL Number: MFCD00211253
• Beilstein Number: 1848990

CALCULATED PROPERTIES

• Acid pKa: 14.201853
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.84891635
• LogD (pH = 7.4): 0.8489163
• Log P: 0.84891635
• Molar Refractivity: 35.3882 cm^3
• Polarizability: 14.211557 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 195°C
• Density: 1.015
• Refractive Index: 1.4595
• Optical Rotation: +56 (neat)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 97%; ChiPros 99%, ee 98%