3-[(prop-2-en-1-yloxy)methoxy]prop-1-ene

• ChemBase ID: 111708
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: C=CCOCOCC=C
• Canonical SMILES: C=CCOCOCC=C
• InChI: InChI=1S/C7H12O2/c1-3-5-8-7-9-6-4-2/h3-4H,1-2,5-7H2
• InChIKey: PJBPUIKGUZFWNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(prop-2-en-1-yloxy)methoxy]prop-1-ene
• IUPAC Traditional name: 3-[(prop-2-en-1-yloxy)methoxy]prop-1-ene
• Synonyms: DIALLYLFORMAL

Database IDs

• CAS Number: 7426-81-5
• PubChem SID: 162097097
• PubChem CID: 12573377

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6501745
• LogD (pH = 7.4): 1.6501745
• Log P: 1.6501745
• Molar Refractivity: 37.1909 cm^3
• Polarizability: 14.522707 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 122°C