4-methoxy-4-methylpentan-2-ol

• ChemBase ID: 296008
• Molecular Formular: C7H16O2
• Molecular Mass: 132.20074
• Monoisotopic Mass: 132.11502975
• SMILES: CC(CC(C)(C)OC)O
• Canonical SMILES: COC(CC(O)C)(C)C
• InChI: InChI=1S/C7H16O2/c1-6(8)5-7(2,3)9-4/h6,8H,5H2,1-4H3
• InChIKey: OMSLSFZIEVFEIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-4-methylpentan-2-ol
• IUPAC Traditional name: 4-methoxy-4-methylpentan-2-ol
• Synonyms: 4-Methoxy-4-methyl-2-pentanol; 4-甲氧基-4-甲基-2-戊醇

Database IDs

• CAS Number: 141-73-1
• MDL Number: MFCD00046654
• PubChem SID: 180681539
• PubChem CID: 78955

CALCULATED PROPERTIES

• Acid pKa: 15.5716505
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.60813385
• LogD (pH = 7.4): 0.60813385
• Log P: 0.60813385
• Molar Refractivity: 37.646 cm^3
• Polarizability: 14.934643 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: SA7000000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H303
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%