5-methyl-2-propoxybenzaldehyde

• ChemBase ID: 50137
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: c1(c(ccc(c1)C)OCCC)C=O
• Canonical SMILES: CCCOc1ccc(cc1C=O)C
• InChI: InChI=1S/C11H14O2/c1-3-6-13-11-5-4-9(2)7-10(11)8-12/h4-5,7-8H,3,6H2,1-2H3
• InChIKey: YOAUQDGNXSAHFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-propoxybenzaldehyde
• IUPAC Traditional name: 5-methyl-2-propoxybenzaldehyde
• Synonyms: 5-Methyl-2-propoxybenzaldehyde

Database IDs

• CAS Number: 883531-97-3
• MDL Number: MFCD06248399
• PubChem SID: 162054900
• PubChem CID: 53410258

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9208286
• LogD (pH = 7.4): 2.9208286
• Log P: 2.9208286
• Molar Refractivity: 53.419 cm^3
• Polarizability: 20.187143 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