[(1E)-3,3-diethoxyprop-1-en-1-yl]benzene

• ChemBase ID: 287149
• Molecular Formular: C13H18O2
• Molecular Mass: 206.28082
• Monoisotopic Mass: 206.13067982
• SMILES: CCOC(OCC)/C=C/c1ccccc1
• Canonical SMILES: CCOC(/C=C/c1ccccc1)OCC
• InChI: InChI=1S/C13H18O2/c1-3-14-13(15-4-2)11-10-12-8-6-5-7-9-12/h5-11,13H,3-4H2,1-2H3/b11-10+
• InChIKey: VYKDEWVAUWARRX-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1E)-3,3-diethoxyprop-1-en-1-yl]benzene
• IUPAC Traditional name: [(1E)-3,3-diethoxyprop-1-en-1-yl]benzene
• Synonyms: (3,3-Diethoxyprop-1-en-1-yl)benzene

Database IDs

• CAS Number: 7148-78-9
• MDL Number: MFCD00672803
• PubChem SID: 180672680
• PubChem CID: 5356250

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4514568
• LogD (pH = 7.4): 3.4514568
• Log P: 3.4514568
• Molar Refractivity: 63.222 cm^3
• Polarizability: 24.449781 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%