4,4-diethoxy-2-methylbut-1-ene

• ChemBase ID: 72168
• Molecular Formular: C9H18O2
• Molecular Mass: 158.23802
• Monoisotopic Mass: 158.13067982
• SMILES: C(=C)(CC(OCC)OCC)C
• Canonical SMILES: CCOC(CC(=C)C)OCC
• InChI: InChI=1S/C9H18O2/c1-5-10-9(11-6-2)7-8(3)4/h9H,3,5-7H2,1-2,4H3
• InChIKey: QIACXWLIFNNZDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-diethoxy-2-methylbut-1-ene
• IUPAC Traditional name: 4,4-diethoxy-2-methylbut-1-ene
• Synonyms: 4,4-Diethoxy-2-methylbut-1-ene

Database IDs

• PubChem SID: 162104264
• PubChem CID: 542747

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1516387
• LogD (pH = 7.4): 2.1516387
• Log P: 2.1516387
• Molar Refractivity: 46.6009 cm^3
• Polarizability: 18.448242 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT