5-ethyl-2-propoxybenzaldehyde

• ChemBase ID: 50141
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: c1(c(ccc(c1)CC)OCCC)C=O
• Canonical SMILES: CCCOc1ccc(cc1C=O)CC
• InChI: InChI=1S/C12H16O2/c1-3-7-14-12-6-5-10(4-2)8-11(12)9-13/h5-6,8-9H,3-4,7H2,1-2H3
• InChIKey: DOODSFUHXZPQQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-2-propoxybenzaldehyde
• IUPAC Traditional name: 5-ethyl-2-propoxybenzaldehyde
• Synonyms: 5-Ethyl-2-propoxybenzaldehyde

Database IDs

• CAS Number: 883528-61-8
• MDL Number: MFCD06247484
• PubChem SID: 162054904
• PubChem CID: 53410252

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3653972
• LogD (pH = 7.4): 3.3653972
• Log P: 3.3653972
• Molar Refractivity: 58.02 cm^3
• Polarizability: 22.029802 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false