4-(cyclopentyloxy)benzaldehyde

• ChemBase ID: 16734
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: c1(OC2CCCC2)ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C12H14O2/c13-9-10-5-7-12(8-6-10)14-11-3-1-2-4-11/h5-9,11H,1-4H2
• InChIKey: YURIAUHHAZFYPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopentyloxy)benzaldehyde
• IUPAC Traditional name: 4-(cyclopentyloxy)benzaldehyde
• Synonyms: 4-(cyclopentyloxy)benzaldehyde; 4-Cyclopentyloxy-benzaldehyde

Database IDs

• CAS Number: 164520-98-3
• MDL Number: MFCD04133155
• PubChem SID: 160980041
• PubChem CID: 3152724

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8827786
• LogD (pH = 7.4): 2.8827786
• Log P: 2.8827786
• Molar Refractivity: 55.5184 cm^3
• Polarizability: 21.37472 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false