3-(cyclopentyloxy)-4-methoxybenzaldehyde

• ChemBase ID: 73959
• Molecular Formular: C13H16O3
• Molecular Mass: 220.26434
• Monoisotopic Mass: 220.10994437
• SMILES: O(C1CCCC1)c1c(ccc(c1)C=O)OC
• Canonical SMILES: COc1ccc(cc1OC1CCCC1)C=O
• InChI: InChI=1S/C13H16O3/c1-15-12-7-6-10(9-14)8-13(12)16-11-4-2-3-5-11/h6-9,11H,2-5H2,1H3
• InChIKey: FZFWPURYSWKIRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopentyloxy)-4-methoxybenzaldehyde
• IUPAC Traditional name: 3-(cyclopentyloxy)-4-methoxybenzaldehyde
• Synonyms: 2-(Cyclopentyloxy)-4-formylanisole; (5-Formyl-2-methoxyphenoxy)cyclopentane; 3-(Cyclopentyloxy)-4-methoxybenzaldehyde

Database IDs

• CAS Number: 67387-76-2
• MDL Number: MFCD00673136
• PubChem SID: 162038878
• PubChem CID: 2735893

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7251074
• LogD (pH = 7.4): 2.7251074
• Log P: 2.7251074
• Molar Refractivity: 61.9816 cm^3
• Polarizability: 23.895658 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 124-126°C/0.05mm

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%