4-(3,3-dimethylbut-1-yn-1-yl)benzaldehyde

• ChemBase ID: 812698
• Molecular Formular: C13H14O
• Molecular Mass: 186.24966
• Monoisotopic Mass: 186.10446507
• SMILES: c1(ccc(cc1)C#CC(C)(C)C)C=O
• Canonical SMILES: O=Cc1ccc(cc1)C#CC(C)(C)C
• InChI: InChI=1S/C13H14O/c1-13(2,3)9-8-11-4-6-12(10-14)7-5-11/h4-7,10H,1-3H3
• InChIKey: CXWJEINBKJSZPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,3-dimethylbut-1-yn-1-yl)benzaldehyde
• IUPAC Traditional name: 4-(3,3-dimethylbut-1-yn-1-yl)benzaldehyde
• Synonyms: 4-(3,3-DIMETHYL-1-BUTYNYL)-BENZALDEHYDE

Database IDs

• CAS Number: 173592-71-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7046485
• LogD (pH = 7.4): 3.7046485
• Log P: 3.7046485
• Molar Refractivity: 56.9398 cm^3
• Polarizability: 22.187498 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%