4-(octyloxy)benzaldehyde

• ChemBase ID: 34647
• Molecular Formular: C15H22O2
• Molecular Mass: 234.33398
• Monoisotopic Mass: 234.16197994
• SMILES: O=Cc1ccc(cc1)OCCCCCCCC
• Canonical SMILES: CCCCCCCCOc1ccc(cc1)C=O
• InChI: InChI=1S/C15H22O2/c1-2-3-4-5-6-7-12-17-15-10-8-14(13-16)9-11-15/h8-11,13H,2-7,12H2,1H3
• InChIKey: KVOWZHASDIKNFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(octyloxy)benzaldehyde
• IUPAC Traditional name: 4-(octyloxy)benzaldehyde
• Synonyms: 4-(Octyloxy)benzaldehyde; 4-n-Octyloxybenzaldehyde; 4-正辛氧基苯甲醛

Database IDs

• CAS Number: 24083-13-4
• EC Number: 246-012-1
• MDL Number: MFCD00014136
• Beilstein Number: 1913284
• PubChem SID: 160997954
• PubChem CID: 90358

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6302505
• LogD (pH = 7.4): 4.6302505
• Log P: 4.6302505
• Molar Refractivity: 71.3828 cm^3
• Polarizability: 27.640566 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140-142°C/0.1mm
• Density: 0.982
• Refractive Index: 1.5220

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• TSCA Listed: false; 是

Product Information

• Purity: 95+%; 97%