2-[2-methyl-5-(propan-2-yl)phenoxy]benzaldehyde

• ChemBase ID: 41556
• Molecular Formular: C17H18O2
• Molecular Mass: 254.32362
• Monoisotopic Mass: 254.13067982
• SMILES: c1(Oc2c(C=O)cccc2)cc(ccc1C)C(C)C
• Canonical SMILES: O=Cc1ccccc1Oc1cc(ccc1C)C(C)C
• InChI: InChI=1S/C17H18O2/c1-12(2)14-9-8-13(3)17(10-14)19-16-7-5-4-6-15(16)11-18/h4-12H,1-3H3
• InChIKey: SJHOEARKFOIYOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-methyl-5-(propan-2-yl)phenoxy]benzaldehyde
• IUPAC Traditional name: 2-(5-isopropyl-2-methylphenoxy)benzaldehyde
• Synonyms: 2-(5-Isopropyl-2-methylphenoxy)benzenecarbaldehyde

Database IDs

• MDL Number: MFCD07698594
• PubChem SID: 162046319
• PubChem CID: 7062249

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.944466
• LogD (pH = 7.4): 4.944466
• Log P: 4.944466
• Molar Refractivity: 78.1148 cm^3
• Polarizability: 29.783978 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 142 °C @ 0.2 mBAR; 142°C/0.2mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%