3-ethylbenzaldehyde

• ChemBase ID: 287357
• Molecular Formular: C9H10O
• Molecular Mass: 134.1751
• Monoisotopic Mass: 134.07316494
• SMILES: O=Cc1cccc(CC)c1
• Canonical SMILES: CCc1cccc(c1)C=O
• InChI: InChI=1S/C9H10O/c1-2-8-4-3-5-9(6-8)7-10/h3-7H,2H2,1H3
• InChIKey: LLYXUFQXCNIGDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethylbenzaldehyde
• IUPAC Traditional name: 3-ethylbenzaldehyde
• Synonyms: 3-Ethylbenzaldehyde

Database IDs

• CAS Number: 34246-54-3
• MDL Number: MFCD09263482
• PubChem SID: 180672888
• PubChem CID: 118623

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6437383
• LogD (pH = 7.4): 2.6437383
• Log P: 2.6437383
• Molar Refractivity: 42.2842 cm^3
• Polarizability: 15.839259 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%