4-ethoxy-3-propylbenzaldehyde

• ChemBase ID: 50114
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: c1(c(ccc(c1)C=O)OCC)CCC
• Canonical SMILES: CCCc1cc(C=O)ccc1OCC
• InChI: InChI=1S/C12H16O2/c1-3-5-11-8-10(9-13)6-7-12(11)14-4-2/h6-9H,3-5H2,1-2H3
• InChIKey: JPEWVCYUMGOLFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-3-propylbenzaldehyde
• IUPAC Traditional name: 4-ethoxy-3-propylbenzaldehyde
• Synonyms: 4-Ethoxy-3-propylbenzaldehyde

Database IDs

• MDL Number: MFCD06247413
• PubChem SID: 162054877
• PubChem CID: 53410106

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2874436
• LogD (pH = 7.4): 3.2874436
• Log P: 3.2874436
• Molar Refractivity: 58.097 cm^3
• Polarizability: 22.02864 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