3-(cyclopentyloxy)benzaldehyde

• ChemBase ID: 16938
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: c1(OC2CCCC2)cc(ccc1)C=O
• Canonical SMILES: O=Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C12H14O2/c13-9-10-4-3-7-12(8-10)14-11-5-1-2-6-11/h3-4,7-9,11H,1-2,5-6H2
• InChIKey: WWUQYSHWTLWESE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopentyloxy)benzaldehyde
• IUPAC Traditional name: 3-(cyclopentyloxy)benzaldehyde
• Synonyms: 3-(cyclopentyloxy)benzaldehyde; 3-Cyclopentyloxy-benzaldehyde

Database IDs

• CAS Number: 273722-75-1
• MDL Number: MFCD04037397
• PubChem SID: 160980245
• PubChem CID: 819981

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: 21.375334 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.251

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%