3-(propan-2-yloxy)benzaldehyde

• ChemBase ID: 25899
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: c1(OC(C)C)cc(C=O)ccc1
• Canonical SMILES: O=Cc1cccc(c1)OC(C)C
• InChI: InChI=1S/C10H12O2/c1-8(2)12-10-5-3-4-9(6-10)7-11/h3-8H,1-2H3
• InChIKey: NOBKCEXLDDGYID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yloxy)benzaldehyde
• IUPAC Traditional name: 3-isopropoxybenzaldehyde
• Synonyms: 3-Isopropoxybenzaldehyde; 3-(propan-2-yloxy)benzaldehyde

Database IDs

• CAS Number: 75792-33-5
• MDL Number: MFCD01922005
• PubChem SID: 160989206
• PubChem CID: 712914

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3014598
• LogD (pH = 7.4): 2.3014598
• Log P: 2.3014598
• Molar Refractivity: 48.2726 cm^3
• Polarizability: 18.42036 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.617

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%