4-ethoxy-3-(propan-2-yl)benzaldehyde

• ChemBase ID: 50091
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: c1(c(ccc(c1)C=O)OCC)C(C)C
• Canonical SMILES: CCOc1ccc(cc1C(C)C)C=O
• InChI: InChI=1S/C12H16O2/c1-4-14-12-6-5-10(8-13)7-11(12)9(2)3/h5-9H,4H2,1-3H3
• InChIKey: VYZGHUKLYCIHFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-3-(propan-2-yl)benzaldehyde
• IUPAC Traditional name: 4-ethoxy-3-isopropylbenzaldehyde
• Synonyms: 4-Ethoxy-3-isopropylbenzaldehyde

Database IDs

• MDL Number: MFCD06247352
• PubChem SID: 162054854
• PubChem CID: 53410105

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.129894
• LogD (pH = 7.4): 3.129894
• Log P: 3.129894
• Molar Refractivity: 58.0446 cm^3
• Polarizability: 22.027996 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