3-[(2-methylprop-2-en-1-yl)oxy]benzaldehyde

• ChemBase ID: 30716
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: C(=C)(COc1cc(C=O)ccc1)C
• Canonical SMILES: O=Cc1cccc(c1)OCC(=C)C
• InChI: InChI=1S/C11H12O2/c1-9(2)8-13-11-5-3-4-10(6-11)7-12/h3-7H,1,8H2,2H3
• InChIKey: HKEUNLNJRSTCMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methylprop-2-en-1-yl)oxy]benzaldehyde
• IUPAC Traditional name: 3-[(2-methylprop-2-en-1-yl)oxy]benzaldehyde
• Synonyms: 3-(2-Methyl-allyloxy)-benzaldehyde; 3-[(2-methyl-2-propen-1-yl)oxy]benzaldehyde

Database IDs

• CAS Number: 38002-95-8
• MDL Number: MFCD07392462
• PubChem SID: 160994023
• PubChem CID: 6488578

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.502688
• LogD (pH = 7.4): 2.502688
• Log P: 2.502688
• Molar Refractivity: 52.5499 cm^3
• Polarizability: 20.024445 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false