2,6-dimethyloctan-2-ol

• ChemBase ID: 119532
• Molecular Formular: C10H22O
• Molecular Mass: 158.28108
• Monoisotopic Mass: 158.16706532
• SMILES: C(O)(CCCC(CC)C)(C)C
• Canonical SMILES: CCC(CCCC(O)(C)C)C
• InChI: InChI=1S/C10H22O/c1-5-9(2)7-6-8-10(3,4)11/h9,11H,5-8H2,1-4H3
• InChIKey: WRFXXJKURVTLSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyloctan-2-ol
• IUPAC Traditional name: 2,6-dimethyloctan-2-ol
• Synonyms: 2,6-dimethyloctan-2-ol; Tetrahydromyrcenol; 四氢月桂烯醇

Database IDs

• CAS Number: 18479-57-7
• EC Number: 242-361-9
• MDL Number: MFCD00128268
• PubChem SID: 162107649; 24901922
• PubChem CID: 86751

CALCULATED PROPERTIES

• Acid pKa: 18.53077
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1231987
• LogD (pH = 7.4): 3.1231987
• Log P: 3.1231987
• Molar Refractivity: 49.5435 cm^3
• Polarizability: 19.78336 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 197-201 °C(lit.)
• Flash Point: 185 °F; 85 °C
• Density: 0.823 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4335(lit.)

Safety Information

• German water hazard class: 2
• Risk Statements: 52/53
• Safety Statements: 61
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%
• Linear Formula: C2H5CH(CH3)(CH2)3C(CH3)2OH
• Classification: Derivatives & analogs of Natural Compounds