2-butoxybenzaldehyde

• ChemBase ID: 25938
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: c1(c(OCCCC)cccc1)C=O
• Canonical SMILES: CCCCOc1ccccc1C=O
• InChI: InChI=1S/C11H14O2/c1-2-3-8-13-11-7-5-4-6-10(11)9-12/h4-7,9H,2-3,8H2,1H3
• InChIKey: FSMCOBJDZVRWIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butoxybenzaldehyde
• IUPAC Traditional name: 2-butoxybenzaldehyde
• Synonyms: 2-Butoxybenzaldehyde

Database IDs

• MDL Number: MFCD02257368
• PubChem SID: 160989245
• PubChem CID: 250088

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.851976
• LogD (pH = 7.4): 2.851976
• Log P: 2.851976
• Molar Refractivity: 52.9788 cm^3
• Polarizability: 20.265615 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.366

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%