2-methoxycyclohexan-1-ol

• ChemBase ID: 138531
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: COC1CCCCC1O
• Canonical SMILES: COC1CCCCC1O
• InChI: InChI=1S/C7H14O2/c1-9-7-5-3-2-4-6(7)8/h6-8H,2-5H2,1H3
• InChIKey: DCQQZLGQRIVCNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxycyclohexan-1-ol
• IUPAC Traditional name: 2-methoxycyclohexan-1-ol
• Synonyms: 2-methoxycyclohexan-1-ol; 2-Methoxycyclohexanol, mixture of cis and trans; 2-甲氧基环己醇，顺式和反式的混合物

Database IDs

• CAS Number: 2979-24-0
• EC Number: 221-031-8
• MDL Number: MFCD00015373
• PubChem SID: 162232786
• PubChem CID: 102911

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: 185 °C(lit.)
• Flash Point: 174.2 °F; 79 °C
• Density: 1 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.46(lit.)
• Hydrophobicity(logP): 0.656

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 98%
• Linear Formula: CH3OC6H10OH