7-methoxy-3,7-dimethyloctan-1-ol

• ChemBase ID: 76550
• Molecular Formular: C11H24O2
• Molecular Mass: 188.30706
• Monoisotopic Mass: 188.17763001
• SMILES: O(C(CCCC(CCO)C)(C)C)C
• Canonical SMILES: OCCC(CCCC(OC)(C)C)C
• InChI: InChI=1S/C11H24O2/c1-10(7-9-12)6-5-8-11(2,3)13-4/h10,12H,5-9H2,1-4H3
• InChIKey: HAGATCKFXSBCCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-3,7-dimethyloctan-1-ol
• IUPAC Traditional name: 7-methoxy-3,7-dimethyloctan-1-ol
• Synonyms: 3,7-Dimethyl-7-methoxyoctan-1-ol

Database IDs

• MDL Number: MFCD01571831
• PubChem SID: 162041454
• PubChem CID: 170041

CALCULATED PROPERTIES

• Acid pKa: 17.109798
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3296466
• LogD (pH = 7.4): 2.3296466
• Log P: 2.3296466
• Molar Refractivity: 56.2234 cm^3
• Polarizability: 22.300985 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant