4-methoxy-4-methylpentan-2-one

• ChemBase ID: 110045
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: COC(C)(C)CC(=O)C
• Canonical SMILES: COC(CC(=O)C)(C)C
• InChI: InChI=1S/C7H14O2/c1-6(8)5-7(2,3)9-4/h5H2,1-4H3
• InChIKey: KOKPBCHLPVDQTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-4-methylpentan-2-one
• IUPAC Traditional name: 4-methoxy-4-methyl-2-pentanone
• Synonyms: 4-METHOXY-4-METHYL-2-PENTANONE; 4-methoxy-4-methylpentan-2-one; 4-Methoxy-4-methyl-2-pentanone; 4-甲氧基-4-甲基戊-2-酮

Database IDs

• CAS Number: 107-70-0
• EC Number: 203-512-4
• MDL Number: MFCD00043932
• PubChem SID: 162096351
• PubChem CID: 7884

CALCULATED PROPERTIES

• Acid pKa: 19.134096
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8663227
• LogD (pH = 7.4): 0.8663227
• Log P: 0.8663227
• Molar Refractivity: 36.4046 cm^3
• Polarizability: 14.389824 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 156°C
• Flash Point: 48°C(118°F)
• Density: 0.899 g/ml; 0.91
• Refractive Index: 1.4180
• Hydrophobicity(logP): 0.57

Safety Information

• RTECS: SA7000000; SA9185000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2293
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-20; R:10-20
• Safety Statements: 2-23-24/25; S:23-24/25
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H332
• GHS Precautionary statements: P210-P241-P261-P303+P361+P353-P403+P235-P501A

Product Information

• Purity: 95%; 97%